Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5352. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_d_irc_i 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 -1.51899 0.07661 0.27792 H -1.61493 0.10911 1.35051 C -2.06649 1.02264 -0.45466 C -0.7306 -1.08975 -0.26227 H -1.98746 1.02774 -1.5267 H -2.61376 1.83418 -0.01428 H -0.72593 -1.06624 -1.34689 H -1.20643 -2.0179 0.04294 C 1.51899 0.07661 -0.27792 H 1.61493 0.10911 -1.35051 C 2.06649 1.02264 0.45466 C 0.7306 -1.08975 0.26227 H 1.98746 1.02774 1.5267 H 2.61375 1.83419 0.01428 H 0.72593 -1.06624 1.34689 H 1.20644 -2.0179 -0.04294 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(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(3,5) 1.075 estimate D2E/DX2 ! ! R5 R(3,6) 1.0733 estimate D2E/DX2 ! ! R6 R(4,7) 1.0849 estimate D2E/DX2 ! ! R7 R(4,8) 1.0868 estimate D2E/DX2 ! ! R8 R(4,12) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3158 estimate D2E/DX2 ! ! R11 R(9,12) 1.5079 estimate D2E/DX2 ! ! R12 R(11,13) 1.075 estimate D2E/DX2 ! ! R13 R(11,14) 1.0733 estimate D2E/DX2 ! ! R14 R(12,15) 1.0849 estimate D2E/DX2 ! ! R15 R(12,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.2484 estimate D2E/DX2 ! ! A3 A(3,1,4) 125.0448 estimate D2E/DX2 ! ! A4 A(1,3,5) 121.8743 estimate D2E/DX2 ! ! A5 A(1,3,6) 121.8254 estimate D2E/DX2 ! ! A6 A(5,3,6) 116.3 estimate D2E/DX2 ! ! A7 A(1,4,7) 110.0988 estimate D2E/DX2 ! ! A8 A(1,4,8) 109.3343 estimate D2E/DX2 ! ! A9 A(1,4,12) 111.781 estimate D2E/DX2 ! ! A10 A(7,4,8) 107.5276 estimate D2E/DX2 ! ! A11 A(7,4,12) 109.4956 estimate D2E/DX2 ! ! A12 A(8,4,12) 108.4944 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7052 estimate D2E/DX2 ! ! A14 A(10,9,12) 115.2484 estimate D2E/DX2 ! ! A15 A(11,9,12) 125.0449 estimate D2E/DX2 ! ! A16 A(9,11,13) 121.8742 estimate D2E/DX2 ! ! A17 A(9,11,14) 121.8254 estimate D2E/DX2 ! ! A18 A(13,11,14) 116.3001 estimate D2E/DX2 ! ! A19 A(4,12,9) 111.7809 estimate D2E/DX2 ! ! A20 A(4,12,15) 109.4956 estimate D2E/DX2 ! ! A21 A(4,12,16) 108.4945 estimate D2E/DX2 ! ! A22 A(9,12,15) 110.0988 estimate D2E/DX2 ! ! A23 A(9,12,16) 109.3343 estimate D2E/DX2 ! ! A24 A(15,12,16) 107.5276 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 179.633 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -0.1322 estimate D2E/DX2 ! ! D3 D(4,1,3,5) 0.1013 estimate D2E/DX2 ! ! D4 D(4,1,3,6) -179.6639 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 177.352 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 59.4311 estimate D2E/DX2 ! ! D7 D(2,1,4,12) -60.7158 estimate D2E/DX2 ! ! D8 D(3,1,4,7) -3.0977 estimate D2E/DX2 ! ! D9 D(3,1,4,8) -121.0186 estimate D2E/DX2 ! ! D10 D(3,1,4,12) 118.8345 estimate D2E/DX2 ! ! D11 D(1,4,12,9) -67.191 estimate D2E/DX2 ! ! D12 D(1,4,12,15) 55.0872 estimate D2E/DX2 ! ! D13 D(1,4,12,16) 172.1715 estimate D2E/DX2 ! ! D14 D(7,4,12,9) 55.0873 estimate D2E/DX2 ! ! D15 D(7,4,12,15) 177.3655 estimate D2E/DX2 ! ! D16 D(7,4,12,16) -65.5503 estimate D2E/DX2 ! ! D17 D(8,4,12,9) 172.1715 estimate D2E/DX2 ! ! D18 D(8,4,12,15) -65.5503 estimate D2E/DX2 ! ! D19 D(8,4,12,16) 51.5339 estimate D2E/DX2 ! ! D20 D(10,9,11,13) 179.633 estimate D2E/DX2 ! ! D21 D(10,9,11,14) -0.1322 estimate D2E/DX2 ! ! D22 D(12,9,11,13) 0.1012 estimate D2E/DX2 ! ! D23 D(12,9,11,14) -179.6639 estimate D2E/DX2 ! ! D24 D(10,9,12,4) -60.7158 estimate D2E/DX2 ! ! D25 D(10,9,12,15) 177.352 estimate D2E/DX2 ! ! D26 D(10,9,12,16) 59.4311 estimate D2E/DX2 ! ! D27 D(11,9,12,4) 118.8345 estimate D2E/DX2 ! ! D28 D(11,9,12,15) -3.0976 estimate D2E/DX2 ! ! D29 D(11,9,12,16) -121.0186 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 -1.518988 0.076607 0.277918 2 1 0 -1.614928 0.109105 1.350505 3 6 0 -2.066489 1.022636 -0.454661 4 6 0 -0.730598 -1.089745 -0.262268 5 1 0 -1.987463 1.027741 -1.526698 6 1 0 -2.613755 1.834184 -0.014280 7 1 0 -0.725930 -1.066235 -1.346890 8 1 0 -1.206433 -2.017901 0.042939 9 6 0 1.518988 0.076608 -0.277918 10 1 0 1.614928 0.109106 -1.350505 11 6 0 2.066489 1.022638 0.454661 12 6 0 0.730599 -1.089745 0.262268 13 1 0 1.987462 1.027742 1.526698 14 1 0 2.613754 1.834186 0.014280 15 1 0 0.725931 -1.066235 1.346890 16 1 0 1.206435 -2.017900 -0.042939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.315827 2.072938 0.000000 4 C 1.507891 2.195522 2.506746 0.000000 5 H 2.093027 3.043184 1.074958 2.768075 0.000000 6 H 2.091165 2.415821 1.073334 3.486709 1.824829 7 H 2.138932 3.073708 2.637528 1.084887 2.451231 8 H 2.130697 2.529971 3.198776 1.086758 3.514214 9 C 3.088406 3.531890 3.712392 2.534021 3.841784 10 H 3.531890 4.210395 3.897423 2.850087 3.721848 11 C 3.712392 3.897424 4.231829 3.577687 4.512243 12 C 2.534021 2.850087 3.577687 1.552493 3.882268 13 H 3.841784 3.721848 4.512242 3.882267 5.012310 14 H 4.498683 4.758482 4.773174 4.450903 4.918960 15 H 2.736503 2.619362 3.925121 2.170580 4.472667 16 H 3.452222 3.798148 4.486246 2.159091 4.656013 6 7 8 9 10 6 H 0.000000 7 H 3.708391 0.000000 8 H 4.101510 1.751621 0.000000 9 C 4.498682 2.736503 3.452222 0.000000 10 H 4.758482 2.619362 3.798147 1.077359 0.000000 11 C 4.773175 3.925122 4.486247 1.315828 2.072938 12 C 4.450904 2.170580 2.159090 1.507892 2.195522 13 H 4.918959 4.472666 4.656012 2.093027 3.043184 14 H 5.227587 4.628036 5.425240 2.091165 2.415821 15 H 4.628036 3.060123 2.517933 2.138932 3.073708 16 H 5.425240 2.517933 2.414396 2.130697 2.529970 11 12 13 14 15 11 C 0.000000 12 C 2.506747 0.000000 13 H 1.074958 2.768075 0.000000 14 H 1.073333 3.486710 1.824829 0.000000 15 H 2.637529 1.084887 2.451231 3.708391 0.000000 16 H 3.198776 1.086758 3.514214 4.101510 1.751621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267344 1.520885 -0.079047 2 1 0 1.339238 1.624284 -0.111545 3 6 0 -0.469026 2.063276 -1.025076 4 6 0 -0.267344 0.728756 1.087305 5 1 0 -1.540487 1.976794 -1.030181 6 1 0 -0.032463 2.613592 -1.836624 7 1 0 -1.351907 0.716543 1.063795 8 1 0 0.034545 1.206704 2.015461 9 6 0 -0.267344 -1.520885 -0.079047 10 1 0 -1.339238 -1.624284 -0.111545 11 6 0 0.469026 -2.063276 -1.025076 12 6 0 0.267344 -0.728756 1.087305 13 1 0 1.540487 -1.976794 -1.030181 14 1 0 0.032463 -2.613592 -1.836624 15 1 0 1.351907 -0.716543 1.063795 16 1 0 -0.034545 -1.206704 2.015461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326628 2.2748305 1.8233900 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2355632428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691578812 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.548312 0.268844 -0.054759 -0.051179 2 H 0.398272 0.462423 -0.040426 -0.041344 0.002328 -0.002170 3 C 0.548312 -0.040426 5.185862 -0.078620 0.399826 0.396277 4 C 0.268844 -0.041344 -0.078620 5.459646 -0.002003 0.002621 5 H -0.054759 0.002328 0.399826 -0.002003 0.471516 -0.021811 6 H -0.051179 -0.002170 0.396277 0.002621 -0.021811 0.467700 7 H -0.049950 0.002264 0.001887 0.391173 0.002350 0.000054 8 H -0.048455 -0.000441 0.000915 0.387635 0.000067 -0.000063 9 C 0.001074 0.000144 0.000818 -0.091708 0.000060 0.000007 10 H 0.000144 0.000013 0.000025 -0.000211 0.000032 0.000000 11 C 0.000818 0.000025 -0.000011 0.000742 0.000002 0.000009 12 C -0.091708 -0.000211 0.000742 0.246645 -0.000006 -0.000071 13 H 0.000060 0.000032 0.000002 -0.000006 0.000000 0.000000 14 H 0.000007 0.000000 0.000009 -0.000071 0.000000 0.000000 15 H -0.001501 0.001932 0.000118 -0.041275 0.000006 0.000000 16 H 0.003914 -0.000032 -0.000048 -0.044728 0.000000 0.000001 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001074 0.000144 0.000818 -0.091708 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 -0.000211 3 C 0.001887 0.000915 0.000818 0.000025 -0.000011 0.000742 4 C 0.391173 0.387635 -0.091708 -0.000211 0.000742 0.246645 5 H 0.002350 0.000067 0.000060 0.000032 0.000002 -0.000006 6 H 0.000054 -0.000063 0.000007 0.000000 0.000009 -0.000071 7 H 0.500305 -0.023300 -0.001501 0.001932 0.000118 -0.041275 8 H -0.023300 0.504488 0.003914 -0.000032 -0.000048 -0.044728 9 C -0.001501 0.003914 5.267896 0.398272 0.548312 0.268844 10 H 0.001932 -0.000032 0.398272 0.462423 -0.040426 -0.041344 11 C 0.000118 -0.000048 0.548312 -0.040426 5.185862 -0.078620 12 C -0.041275 -0.044728 0.268844 -0.041344 -0.078620 5.459646 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.002003 14 H 0.000000 0.000001 -0.051179 -0.002170 0.396277 0.002621 15 H 0.002894 -0.000989 -0.049950 0.002264 0.001887 0.391173 16 H -0.000989 -0.001539 -0.048455 -0.000441 0.000915 0.387635 13 14 15 16 1 C 0.000060 0.000007 -0.001501 0.003914 2 H 0.000032 0.000000 0.001932 -0.000032 3 C 0.000002 0.000009 0.000118 -0.000048 4 C -0.000006 -0.000071 -0.041275 -0.044728 5 H 0.000000 0.000000 0.000006 0.000000 6 H 0.000000 0.000000 0.000000 0.000001 7 H 0.000006 0.000000 0.002894 -0.000989 8 H 0.000000 0.000001 -0.000989 -0.001539 9 C -0.054759 -0.051179 -0.049950 -0.048455 10 H 0.002328 -0.002170 0.002264 -0.000441 11 C 0.399826 0.396277 0.001887 0.000915 12 C -0.002003 0.002621 0.391173 0.387635 13 H 0.471516 -0.021811 0.002350 0.000067 14 H -0.021811 0.467700 0.000054 -0.000063 15 H 0.002350 0.000054 0.500305 -0.023300 16 H 0.000067 -0.000063 -0.023300 0.504488 Mulliken charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.415687 4 C -0.457340 5 H 0.202393 6 H 0.208624 7 H 0.214034 8 H 0.222575 9 C -0.191790 10 H 0.217192 11 C -0.415687 12 C -0.457340 13 H 0.202393 14 H 0.208624 15 H 0.214034 16 H 0.222575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.004670 4 C -0.020731 9 C 0.025401 11 C -0.004670 12 C -0.020731 Electronic spatial extent (au): = 723.6988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3293 YY= -41.9394 ZZ= -38.1960 XY= 0.6272 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4923 YY= -3.1179 ZZ= 0.6256 XY= 0.6272 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8839 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0916 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5660 XYZ= 0.9780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6328 YYYY= -679.1059 ZZZZ= -258.8019 XXXY= 30.4161 XXXZ= 0.0000 YYYX= 40.2537 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8866 XXZZ= -63.1809 YYZZ= -131.5678 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.9964 N-N= 2.192355632428D+02 E-N=-9.767324190594D+02 KE= 2.312753324683D+02 Symmetry A KE= 1.166859188513D+02 Symmetry B KE= 1.145894136170D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000154616 0.000369937 -0.000099492 2 1 0.000028266 0.000064009 -0.000328243 3 6 -0.000028027 -0.000377550 -0.000027326 4 6 -0.000016527 -0.000000173 0.000031649 5 1 -0.000039493 -0.000076373 0.000339835 6 1 -0.000012300 -0.000008031 -0.000029073 7 1 -0.000009200 -0.000001702 0.000039723 8 1 0.000015069 0.000029883 0.000000425 9 6 0.000154616 0.000369937 0.000099492 10 1 -0.000028266 0.000064009 0.000328243 11 6 0.000028027 -0.000377550 0.000027326 12 6 0.000016527 -0.000000173 -0.000031649 13 1 0.000039493 -0.000076373 -0.000339835 14 1 0.000012300 -0.000008031 0.000029073 15 1 0.000009200 -0.000001702 -0.000039723 16 1 -0.000015069 0.000029883 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377550 RMS 0.000152121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772629 RMS 0.000213787 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=-5.23123134D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651030 RMS(Int)= 0.00022600 Iteration 2 RMS(Cart)= 0.00033096 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 8.35D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -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 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R13 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R14 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R15 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 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 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A8 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A9 1.95095 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A12 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A17 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95095 0.00077 0.00000 0.00386 0.00386 1.95480 A20 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A21 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A22 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A23 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D2 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D3 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D4 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D5 3.09538 -0.00005 0.00000 0.01451 0.01451 3.10989 D6 1.03727 0.00011 0.00000 0.01637 0.01637 1.05364 D7 -1.05969 0.00016 0.00000 0.01757 0.01757 -1.04212 D8 -0.05406 0.00006 0.00000 0.02081 0.02081 -0.03325 D9 -2.11217 0.00022 0.00000 0.02267 0.02267 -2.08950 D10 2.07405 0.00027 0.00000 0.02387 0.02387 2.09793 D11 -1.17270 0.00001 0.00000 0.01510 0.01509 -1.15761 D12 0.96145 0.00009 0.00000 0.01731 0.01730 0.97876 D13 3.00496 -0.00003 0.00000 0.01554 0.01554 3.02050 D14 0.96145 0.00009 0.00000 0.01731 0.01730 0.97876 D15 3.09561 0.00018 0.00000 0.01951 0.01951 3.11513 D16 -1.14407 0.00006 0.00000 0.01775 0.01775 -1.12632 D17 3.00496 -0.00003 0.00000 0.01554 0.01554 3.02050 D18 -1.14407 0.00006 0.00000 0.01775 0.01775 -1.12632 D19 0.89944 -0.00006 0.00000 0.01598 0.01598 0.91542 D20 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D21 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D22 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D23 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D24 -1.05969 0.00016 0.00000 0.01757 0.01757 -1.04212 D25 3.09538 -0.00005 0.00000 0.01451 0.01451 3.10989 D26 1.03727 0.00011 0.00000 0.01637 0.01637 1.05364 D27 2.07405 0.00027 0.00000 0.02387 0.02387 2.09793 D28 -0.05406 0.00006 0.00000 0.02081 0.02081 -0.03325 D29 -2.11217 0.00022 0.00000 0.02267 0.02267 -2.08950 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082547 0.001800 NO RMS Displacement 0.026448 0.001200 NO Predicted change in Energy=-2.635297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519884 0.086795 0.272463 2 1 0 -1.599921 0.137795 1.345156 3 6 0 -2.090416 1.012159 -0.468202 4 6 0 -0.731808 -1.083602 -0.259532 5 1 0 -2.031145 0.995911 -1.540907 6 1 0 -2.639124 1.826247 -0.034393 7 1 0 -0.732033 -1.070073 -1.344275 8 1 0 -1.206726 -2.008841 0.055625 9 6 0 1.519884 0.086796 -0.272463 10 1 0 1.599921 0.137797 -1.345156 11 6 0 2.090415 1.012161 0.468202 12 6 0 0.731809 -1.083601 0.259532 13 1 0 2.031144 0.995913 1.540907 14 1 0 2.639123 1.826249 0.034393 15 1 0 0.732034 -1.070072 1.344275 16 1 0 1.206728 -2.008840 -0.055625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076883 0.000000 3 C 1.315443 2.072044 0.000000 4 C 1.507949 2.195553 2.506306 0.000000 5 H 2.091934 3.041656 1.074463 2.766689 0.000000 6 H 2.091065 2.415361 1.073317 3.486511 1.824467 7 H 2.138433 3.073306 2.635981 1.084827 2.448396 8 H 2.129971 2.534865 3.190885 1.086710 3.501016 9 C 3.088226 3.514609 3.732141 2.537739 3.878820 10 H 3.514609 4.180522 3.892576 2.847342 3.736217 11 C 3.732141 3.892576 4.284414 3.589814 4.585198 12 C 2.537739 2.847342 3.589814 1.552934 3.898701 13 H 3.878820 3.736217 4.585198 3.898701 5.098997 14 H 4.514390 4.747470 4.825338 4.462824 4.998243 15 H 2.749229 2.626207 3.948036 2.171454 4.497524 16 H 3.454525 3.800988 4.490859 2.157677 4.660302 6 7 8 9 10 6 H 0.000000 7 H 3.706947 0.000000 8 H 4.094846 1.751096 0.000000 9 C 4.514390 2.749229 3.454525 0.000000 10 H 4.747470 2.626207 3.800988 1.076883 0.000000 11 C 4.825338 3.948036 4.490859 1.315443 2.072044 12 C 4.462824 2.171454 2.157677 1.507949 2.195553 13 H 4.998243 4.497524 4.660302 2.091934 3.041656 14 H 5.278696 4.653397 5.431291 2.091065 2.415361 15 H 4.653397 3.061338 2.510119 2.138433 3.073306 16 H 5.431291 2.510119 2.416017 2.129971 2.534865 11 12 13 14 15 11 C 0.000000 12 C 2.506306 0.000000 13 H 1.074463 2.766689 0.000000 14 H 1.073317 3.486511 1.824467 0.000000 15 H 2.635981 1.084827 2.448396 3.706947 0.000000 16 H 3.190885 1.086710 3.501016 4.094846 1.751096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263730 1.521424 -0.087962 2 1 0 1.335945 1.607620 -0.138962 3 6 0 -0.480199 2.087692 -1.013327 4 6 0 -0.263730 0.730306 1.082435 5 1 0 -1.552546 2.022262 -0.997078 6 1 0 -0.049549 2.638883 -1.827414 7 1 0 -1.348457 0.724302 1.068906 8 1 0 0.048694 1.207027 2.007674 9 6 0 -0.263730 -1.521424 -0.087962 10 1 0 -1.335945 -1.607620 -0.138962 11 6 0 0.480199 -2.087692 -1.013327 12 6 0 0.263730 -0.730306 1.082435 13 1 0 1.552546 -2.022262 -0.997078 14 1 0 0.049549 -2.638883 -1.827414 15 1 0 1.348457 -0.724302 1.068906 16 1 0 -0.048694 -1.207027 2.007674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982950 2.2417117 1.8083434 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0090381158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_d_irc_i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000269 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691618474 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000057921 -0.000115029 0.000127422 2 1 0.000208872 0.000138983 0.000027428 3 6 -0.000224750 -0.000047153 -0.000103728 4 6 0.000301789 0.000002164 0.000120623 5 1 0.000064692 0.000068228 -0.000060666 6 1 -0.000017730 -0.000027983 -0.000005462 7 1 0.000114850 0.000047522 -0.000024290 8 1 -0.000057820 -0.000066731 -0.000017020 9 6 -0.000057921 -0.000115029 -0.000127422 10 1 -0.000208872 0.000138982 -0.000027428 11 6 0.000224750 -0.000047153 0.000103728 12 6 -0.000301789 0.000002164 -0.000120623 13 1 -0.000064692 0.000068228 0.000060666 14 1 0.000017730 -0.000027983 0.000005462 15 1 -0.000114850 0.000047522 0.000024290 16 1 0.000057820 -0.000066731 0.000017020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301789 RMS 0.000112438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443562 RMS 0.000085298 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= 8.56D-02 DXNew= 5.0454D-01 2.5689D-01 Trust test= 1.51D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23478 0.29580 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38606 Eigenvalues --- 0.62983 0.65773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82106027D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04787 -1.04787 Iteration 1 RMS(Cart)= 0.05564182 RMS(Int)= 0.00120900 Iteration 2 RMS(Cart)= 0.00165854 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 4.86D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R5 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R6 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R7 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R10 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R13 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R14 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R15 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 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 0.00015 2.12686 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A7 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 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 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A14 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A17 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A18 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A21 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A22 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A23 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D2 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00021 D3 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D4 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D5 3.10989 0.00013 0.01521 0.03101 0.04621 -3.12708 D6 1.05364 0.00009 0.01715 0.02975 0.04690 1.10053 D7 -1.04212 0.00011 0.01841 0.02941 0.04782 -0.99430 D8 -0.03325 0.00011 0.02181 0.02774 0.04955 0.01630 D9 -2.08950 0.00008 0.02375 0.02648 0.05024 -2.03927 D10 2.09793 0.00009 0.02502 0.02614 0.05116 2.14908 D11 -1.15761 0.00006 0.01582 0.02526 0.04107 -1.11654 D12 0.97876 0.00004 0.01813 0.02390 0.04204 1.02079 D13 3.02050 0.00003 0.01628 0.02413 0.04041 3.06090 D14 0.97876 0.00004 0.01813 0.02390 0.04204 1.02079 D15 3.11513 0.00002 0.02045 0.02255 0.04300 -3.12506 D16 -1.12632 0.00001 0.01860 0.02277 0.04137 -1.08495 D17 3.02050 0.00003 0.01628 0.02413 0.04041 3.06090 D18 -1.12632 0.00001 0.01860 0.02277 0.04137 -1.08495 D19 0.91542 0.00000 0.01674 0.02299 0.03974 0.95516 D20 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D21 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00021 D22 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D23 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D24 -1.04212 0.00011 0.01841 0.02941 0.04782 -0.99430 D25 3.10989 0.00013 0.01521 0.03101 0.04621 -3.12708 D26 1.05364 0.00009 0.01715 0.02975 0.04690 1.10053 D27 2.09793 0.00009 0.02502 0.02614 0.05116 2.14908 D28 -0.03325 0.00011 0.02181 0.02774 0.04955 0.01630 D29 -2.08950 0.00008 0.02375 0.02648 0.05024 -2.03927 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158939 0.001800 NO RMS Displacement 0.055368 0.001200 NO Predicted change in Energy=-3.711334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513431 0.108772 0.259454 2 1 0 -1.548301 0.208387 1.330786 3 6 0 -2.130461 0.989970 -0.497531 4 6 0 -0.733245 -1.075287 -0.253362 5 1 0 -2.115252 0.925454 -1.569699 6 1 0 -2.673977 1.815088 -0.078416 7 1 0 -0.742203 -1.083740 -1.338143 8 1 0 -1.209210 -1.992252 0.084272 9 6 0 1.513431 0.108773 -0.259454 10 1 0 1.548301 0.208388 -1.330786 11 6 0 2.130460 0.989972 0.497531 12 6 0 0.733247 -1.075286 0.253362 13 1 0 2.115251 0.925456 1.569699 14 1 0 2.673976 1.815090 0.078415 15 1 0 0.742204 -1.083740 1.338143 16 1 0 1.209212 -1.992251 -0.084272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.315395 2.071841 0.000000 4 C 1.507867 2.195828 2.505417 0.000000 5 H 2.091641 3.041124 1.074215 2.765077 0.000000 6 H 2.091061 2.415467 1.073260 3.485873 1.824157 7 H 2.137568 3.072877 2.633280 1.084851 2.444534 8 H 2.130150 2.551782 3.175034 1.086906 3.474124 9 C 3.071020 3.451520 3.756479 2.539604 3.943482 10 H 3.451520 4.083248 3.852074 2.830922 3.740707 11 C 3.756479 3.852074 4.375568 3.609701 4.722677 12 C 2.539604 2.830922 3.609701 1.551570 3.929435 13 H 3.943482 3.740707 4.722677 3.929435 5.268110 14 H 4.525337 4.688022 4.908681 4.480347 5.142416 15 H 2.770116 2.629840 3.990260 2.170233 4.545048 16 H 3.456187 3.801194 4.496425 2.154659 4.666000 6 7 8 9 10 6 H 0.000000 7 H 3.704305 0.000000 8 H 4.082627 1.751215 0.000000 9 C 4.525337 2.770116 3.456187 0.000000 10 H 4.688022 2.629840 3.801194 1.076518 0.000000 11 C 4.908681 3.990260 4.496425 1.315395 2.071841 12 C 4.480347 2.170233 2.154659 1.507867 2.195828 13 H 5.142416 4.545048 4.666000 2.091641 3.041124 14 H 5.350252 4.698950 5.438292 2.091061 2.415467 15 H 4.698950 3.060388 2.491105 2.137568 3.072877 16 H 5.438292 2.491105 2.424289 2.130150 2.551782 11 12 13 14 15 11 C 0.000000 12 C 2.505417 0.000000 13 H 1.074215 2.765077 0.000000 14 H 1.073260 3.485873 1.824157 0.000000 15 H 2.633280 1.084851 2.444534 3.704305 0.000000 16 H 3.175034 1.086906 3.474124 4.082627 1.751215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255349 1.514129 -0.108177 2 1 0 1.326583 1.551904 -0.207793 3 6 0 -0.503306 2.129103 -0.989376 4 6 0 -0.255349 0.732556 1.075881 5 1 0 -1.575429 2.110988 -0.924860 6 1 0 -0.085666 2.673754 -1.814494 7 1 0 -1.340151 0.738572 1.084335 8 1 0 0.080993 1.209435 1.992846 9 6 0 -0.255349 -1.514129 -0.108177 10 1 0 -1.326583 -1.551904 -0.207793 11 6 0 0.503306 -2.129103 -0.989376 12 6 0 0.255349 -0.732556 1.075881 13 1 0 1.575429 -2.110988 -0.924860 14 1 0 0.085666 -2.673754 -1.814494 15 1 0 1.340151 -0.738572 1.084335 16 1 0 -0.080993 -1.209435 1.992846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224651 2.1935108 1.7868402 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7654706794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_d_irc_i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000541 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691658998 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000169403 -0.000181055 0.000191457 2 1 0.000112550 0.000087429 0.000238291 3 6 -0.000082078 0.000240053 -0.000003278 4 6 0.000288904 -0.000158270 -0.000044466 5 1 -0.000015715 0.000021103 -0.000289241 6 1 -0.000050498 -0.000026885 0.000027486 7 1 0.000027209 0.000038827 -0.000059728 8 1 -0.000168716 -0.000021202 -0.000145415 9 6 -0.000169403 -0.000181055 -0.000191457 10 1 -0.000112550 0.000087429 -0.000238291 11 6 0.000082078 0.000240053 0.000003278 12 6 -0.000288904 -0.000158270 0.000044466 13 1 0.000015715 0.000021103 0.000289241 14 1 0.000050498 -0.000026885 -0.000027486 15 1 -0.000027209 0.000038827 0.000059728 16 1 0.000168716 -0.000021201 0.000145415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289241 RMS 0.000143520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546826 RMS 0.000156933 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2874D-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 0.24964 0.29951 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40097 Eigenvalues --- 0.62983 0.67084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00180147D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14479 -0.37606 0.23128 Iteration 1 RMS(Cart)= 0.00839158 RMS(Int)= 0.00001871 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 7.39D-11 for atom 14. 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 0.00041 2.03474 R2 2.48574 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 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 R10 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R13 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R14 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R15 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 A1 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A4 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A5 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A6 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 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 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A12 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A13 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A14 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A16 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A17 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A18 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A21 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A22 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A23 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D2 0.00021 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D3 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D4 3.13994 -0.00003 0.00031 -0.00218 -0.00187 3.13807 D5 -3.12708 0.00009 0.00333 0.00888 0.01221 -3.11487 D6 1.10053 0.00008 0.00300 0.00976 0.01276 1.11330 D7 -0.99430 -0.00001 0.00286 0.00883 0.01169 -0.98261 D8 0.01630 0.00005 0.00236 0.00988 0.01224 0.02854 D9 -2.03927 0.00004 0.00203 0.01075 0.01278 -2.02648 D10 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D11 -1.11654 -0.00001 0.00245 -0.00796 -0.00551 -1.12205 D12 1.02079 -0.00007 0.00208 -0.00834 -0.00625 1.01454 D13 3.06090 0.00003 0.00226 -0.00782 -0.00556 3.05534 D14 1.02079 -0.00007 0.00208 -0.00834 -0.00625 1.01454 D15 -3.12506 -0.00013 0.00171 -0.00871 -0.00700 -3.13206 D16 -1.08495 -0.00003 0.00189 -0.00820 -0.00631 -1.09126 D17 3.06090 0.00003 0.00226 -0.00782 -0.00556 3.05534 D18 -1.08495 -0.00003 0.00189 -0.00820 -0.00631 -1.09126 D19 0.95516 0.00007 0.00206 -0.00768 -0.00562 0.94954 D20 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D21 0.00021 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D22 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D23 3.13994 -0.00003 0.00031 -0.00218 -0.00187 3.13807 D24 -0.99430 -0.00001 0.00286 0.00883 0.01169 -0.98261 D25 -3.12708 0.00009 0.00333 0.00888 0.01221 -3.11487 D26 1.10053 0.00008 0.00300 0.00976 0.01276 1.11330 D27 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D28 0.01630 0.00005 0.00236 0.00988 0.01224 0.02854 D29 -2.03927 0.00004 0.00203 0.01075 0.01278 -2.02648 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027225 0.001800 NO RMS Displacement 0.008397 0.001200 NO Predicted change in Energy=-4.930932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513684 0.109903 0.257452 2 1 0 -1.542768 0.212740 1.328873 3 6 0 -2.138420 0.986617 -0.498787 4 6 0 -0.732026 -1.073007 -0.256375 5 1 0 -2.129659 0.918853 -1.571109 6 1 0 -2.683905 1.810009 -0.078785 7 1 0 -0.736881 -1.077881 -1.341280 8 1 0 -1.210119 -1.990842 0.076029 9 6 0 1.513684 0.109904 -0.257452 10 1 0 1.542768 0.212741 -1.328873 11 6 0 2.138420 0.986619 0.498787 12 6 0 0.732027 -1.073006 0.256375 13 1 0 2.129658 0.918855 1.571109 14 1 0 2.683904 1.810011 0.078785 15 1 0 0.736882 -1.077881 1.341281 16 1 0 1.210121 -1.990841 -0.076029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076738 0.000000 3 C 1.315607 2.072203 0.000000 4 C 1.508073 2.196237 2.505745 0.000000 5 H 2.092238 3.041863 1.074497 2.765756 0.000000 6 H 2.091132 2.415567 1.073280 3.486137 1.824385 7 H 2.137802 3.073251 2.633678 1.084927 2.445321 8 H 2.130304 2.556569 3.171344 1.086962 3.467700 9 C 3.070844 3.445127 3.763606 2.538207 3.956518 10 H 3.445127 4.072364 3.852152 2.824551 3.747532 11 C 3.763606 3.852152 4.391641 3.612726 4.744002 12 C 2.538207 2.824551 3.612726 1.551246 3.936553 13 H 3.956518 3.747532 4.744002 3.936553 5.292950 14 H 4.532332 4.688150 4.926091 4.482488 5.165917 15 H 2.765965 2.619668 3.989406 2.170304 4.548188 16 H 3.455929 3.795776 4.500746 2.155662 4.675009 6 7 8 9 10 6 H 0.000000 7 H 3.704687 0.000000 8 H 4.079520 1.751062 0.000000 9 C 4.532332 2.765965 3.455929 0.000000 10 H 4.688150 2.619668 3.795776 1.076738 0.000000 11 C 4.926091 3.989406 4.500746 1.315607 2.072203 12 C 4.482488 2.170304 2.155662 1.508073 2.196237 13 H 5.165917 4.548188 4.675009 2.092238 3.041863 14 H 5.370121 4.696624 5.441499 2.091132 2.415567 15 H 4.696624 3.060737 2.495030 2.137802 3.073251 16 H 5.441499 2.495030 2.425012 2.130304 2.556569 11 12 13 14 15 11 C 0.000000 12 C 2.505745 0.000000 13 H 1.074497 2.765756 0.000000 14 H 1.073280 3.486137 1.824385 0.000000 15 H 2.633678 1.084927 2.445321 3.704687 0.000000 16 H 3.171344 1.086962 3.467700 4.079520 1.751062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256726 1.513807 -0.109296 2 1 0 1.328133 1.543405 -0.212133 3 6 0 -0.499812 2.138180 -0.986011 4 6 0 -0.256726 0.731903 1.073614 5 1 0 -1.572130 2.128905 -0.918246 6 1 0 -0.080072 2.683866 -1.809403 7 1 0 -1.341634 0.736239 1.078488 8 1 0 0.075449 1.210156 1.991449 9 6 0 -0.256726 -1.513807 -0.109296 10 1 0 -1.328133 -1.543405 -0.212133 11 6 0 0.499812 -2.138180 -0.986011 12 6 0 0.256726 -0.731903 1.073614 13 1 0 1.572130 -2.128905 -0.918246 14 1 0 0.080072 -2.683866 -1.809403 15 1 0 1.341634 -0.736239 1.078488 16 1 0 -0.075449 -1.210156 1.991449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477762 2.1837423 1.7825006 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038375002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_d_irc_i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000958 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665669 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000034032 0.000024414 0.000008731 2 1 0.000071100 0.000028510 0.000064509 3 6 -0.000118861 0.000005723 0.000014581 4 6 0.000180554 -0.000140353 0.000090257 5 1 0.000047898 0.000042489 -0.000073420 6 1 0.000019671 0.000013489 0.000007848 7 1 0.000035604 0.000024399 -0.000001817 8 1 -0.000072825 0.000001329 -0.000049151 9 6 -0.000034032 0.000024414 -0.000008731 10 1 -0.000071100 0.000028510 -0.000064509 11 6 0.000118861 0.000005723 -0.000014581 12 6 -0.000180554 -0.000140353 -0.000090257 13 1 -0.000047898 0.000042489 0.000073420 14 1 -0.000019671 0.000013489 -0.000007848 15 1 -0.000035604 0.000024399 0.000001817 16 1 0.000072825 0.000001329 0.000049151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180554 RMS 0.000066579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266797 RMS 0.000073111 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3932D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21300 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 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 0.65030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61275821D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13767 0.00450 -0.47957 0.33740 Iteration 1 RMS(Cart)= 0.00230106 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 2.77D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00006 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 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00006 0.00026 -0.00010 0.00017 2.03491 R10 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R13 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R14 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R15 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 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 2.18095 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 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 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 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A14 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A15 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A17 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A21 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A22 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A23 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 3.13838 -0.00007 -0.00180 -0.00009 -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 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 D6 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D7 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D8 0.02854 0.00003 0.00171 0.00109 0.00280 0.03134 D9 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D10 2.16080 -0.00006 0.00083 0.00061 0.00144 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 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D15 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D16 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D17 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D18 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D19 0.94954 0.00004 -0.00052 0.00080 0.00028 0.94982 D20 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D21 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D22 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D23 3.13807 0.00004 0.00046 0.00055 0.00100 3.13907 D24 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D25 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 D26 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D27 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D28 0.02854 0.00003 0.00171 0.00109 0.00280 0.03134 D29 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008520 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-1.347087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511814 0.109987 0.257056 2 1 0 -1.538260 0.214402 1.328482 3 6 0 -2.137024 0.986637 -0.498972 4 6 0 -0.731765 -1.074282 -0.256652 5 1 0 -2.129523 0.918422 -1.571373 6 1 0 -2.680375 1.811328 -0.078725 7 1 0 -0.735912 -1.078530 -1.341567 8 1 0 -1.211544 -1.991570 0.074874 9 6 0 1.511814 0.109988 -0.257056 10 1 0 1.538260 0.214403 -1.328482 11 6 0 2.137024 0.986639 0.498972 12 6 0 0.731767 -1.074282 0.256652 13 1 0 2.129523 0.918423 1.571372 14 1 0 2.680374 1.811330 0.078725 15 1 0 0.735914 -1.078530 1.341567 16 1 0 1.211546 -1.991569 -0.074874 --------------------------------------------------------------------- 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 C 1.508266 2.196312 2.506164 0.000000 5 H 2.092434 3.042103 1.074594 2.766421 0.000000 6 H 2.091135 2.415540 1.073291 3.486472 1.824477 7 H 2.137801 3.073206 2.634008 1.084932 2.445972 8 H 2.130703 2.558240 3.171046 1.086974 3.467112 9 C 3.067025 3.439155 3.760460 2.536956 3.954786 10 H 3.439155 4.065025 3.846056 2.821798 3.742629 11 C 3.760460 3.846056 4.389007 3.612245 4.742826 12 C 2.536956 2.821798 3.612245 1.550937 3.936943 13 H 3.954786 3.742629 4.742826 3.936943 5.293044 14 H 4.527782 4.680699 4.921502 4.481287 5.162869 15 H 2.764239 2.616048 3.988267 2.169885 4.547940 16 H 3.455923 3.794357 4.501388 2.156598 4.676569 6 7 8 9 10 6 H 0.000000 7 H 3.704995 0.000000 8 H 4.079595 1.751049 0.000000 9 C 4.527782 2.764239 3.455923 0.000000 10 H 4.680699 2.616048 3.794357 1.076826 0.000000 11 C 4.921502 3.988267 4.501388 1.315668 2.072306 12 C 4.481287 2.169885 2.156598 1.508266 2.196312 13 H 5.162869 4.547940 4.676569 2.092434 3.042103 14 H 5.363060 4.694629 5.441424 2.091135 2.415540 15 H 4.694629 3.060307 2.496146 2.137801 3.073206 16 H 5.441424 2.496146 2.427712 2.130703 2.558240 11 12 13 14 15 11 C 0.000000 12 C 2.506164 0.000000 13 H 1.074594 2.766421 0.000000 14 H 1.073291 3.486472 1.824477 0.000000 15 H 2.634008 1.084932 2.445972 3.704995 0.000000 16 H 3.171046 1.086974 3.467112 4.079595 1.751049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256784 1.511861 -0.109635 2 1 0 1.328205 1.538499 -0.214050 3 6 0 -0.499357 2.136934 -0.986285 4 6 0 -0.256784 0.731720 1.074635 5 1 0 -1.571756 2.129240 -0.918070 6 1 0 -0.079208 2.680360 -1.810977 7 1 0 -1.341700 0.735671 1.078883 8 1 0 0.074655 1.211558 1.991923 9 6 0 -0.256784 -1.511861 -0.109635 10 1 0 -1.328205 -1.538499 -0.214050 11 6 0 0.499357 -2.136934 -0.986285 12 6 0 0.256784 -0.731720 1.074635 13 1 0 1.571756 -2.129240 -0.918070 14 1 0 0.079208 -2.680360 -1.810977 15 1 0 1.341700 -0.735671 1.078883 16 1 0 -0.074655 -1.211558 1.991923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429676 2.1870277 1.7840764 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375942223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_d_irc_i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000096 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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=1 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 -0.000021436 0.000030461 0.000009435 2 1 0.000006399 -0.000008943 0.000002282 3 6 0.000026269 0.000001740 -0.000005412 4 6 0.000047384 -0.000021648 -0.000011075 5 1 -0.000009106 -0.000002190 0.000002245 6 1 -0.000004030 -0.000010652 0.000000976 7 1 0.000002224 -0.000001862 -0.000010950 8 1 0.000014050 0.000013093 0.000010013 9 6 0.000021436 0.000030461 -0.000009435 10 1 -0.000006399 -0.000008943 -0.000002282 11 6 -0.000026269 0.000001740 0.000005412 12 6 -0.000047384 -0.000021648 0.000011075 13 1 0.000009106 -0.000002190 -0.000002245 14 1 0.000004030 -0.000010652 -0.000000976 15 1 -0.000002224 -0.000001862 0.000010950 16 1 -0.000014050 0.000013093 -0.000010013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047384 RMS 0.000015788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057452 RMS 0.000010081 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5091D-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 0.01850 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 0.27940 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 0.65037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67970219D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88873 0.14251 -0.00095 -0.07227 0.04197 Iteration 1 RMS(Cart)= 0.00082398 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 4.06D-13 for atom 14. 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 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R13 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R14 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R15 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 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 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 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 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A12 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A17 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A21 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A22 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A23 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 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 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D6 1.11723 -0.00001 0.00070 -0.00013 0.00057 1.11779 D7 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D8 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D9 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D10 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D11 -1.12054 -0.00001 0.00027 0.00030 0.00057 -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 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D15 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D16 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D17 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D18 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D19 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D20 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D21 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D22 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D23 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D24 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D25 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D26 1.11723 -0.00001 0.00070 -0.00013 0.00057 1.11779 D27 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D28 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D29 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002399 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.554937D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511594 0.110356 0.256810 2 1 0 -1.537344 0.215415 1.328192 3 6 0 -2.137452 0.986376 -0.499398 4 6 0 -0.731712 -1.074171 -0.256628 5 1 0 -2.130793 0.917381 -1.571752 6 1 0 -2.680840 1.811117 -0.079314 7 1 0 -0.735937 -1.078811 -1.341557 8 1 0 -1.211513 -1.991272 0.075325 9 6 0 1.511594 0.110357 -0.256811 10 1 0 1.537344 0.215416 -1.328192 11 6 0 2.137451 0.986378 0.499398 12 6 0 0.731714 -1.074170 0.256628 13 1 0 2.130792 0.917383 1.571752 14 1 0 2.680839 1.811119 0.079314 15 1 0 0.735938 -1.078810 1.341557 16 1 0 1.211515 -1.991271 -0.075325 --------------------------------------------------------------------- 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 C 1.508290 2.196298 2.506171 0.000000 5 H 2.092448 3.042139 1.074592 2.766452 0.000000 6 H 2.091101 2.415557 1.073284 3.486462 1.824469 7 H 2.137882 3.073244 2.634098 1.084947 2.446098 8 H 2.130687 2.558380 3.170814 1.086957 3.466728 9 C 3.066508 3.437919 3.760557 2.536835 3.955672 10 H 3.437919 4.063259 3.845179 2.821329 3.742633 11 C 3.760557 3.845179 4.390033 3.612414 4.744716 12 C 2.536835 2.821329 3.612414 1.550822 3.937410 13 H 3.955672 3.742633 4.744716 3.937410 5.295538 14 H 4.527757 4.679640 4.922502 4.481434 5.164938 15 H 2.764451 2.615914 3.988794 2.169842 4.548659 16 H 3.455788 3.794146 4.501311 2.156403 4.676598 6 7 8 9 10 6 H 0.000000 7 H 3.705076 0.000000 8 H 4.079338 1.751089 0.000000 9 C 4.527757 2.764451 3.455788 0.000000 10 H 4.679640 2.615914 3.794146 1.076828 0.000000 11 C 4.922502 3.988794 4.501311 1.315660 2.072341 12 C 4.481434 2.169842 2.156403 1.508290 2.196298 13 H 5.164938 4.548659 4.676598 2.092448 3.042139 14 H 5.364024 4.695202 5.441378 2.091101 2.415557 15 H 4.695202 3.060313 2.495695 2.137882 3.073244 16 H 5.441378 2.495695 2.427706 2.130687 2.558380 11 12 13 14 15 11 C 0.000000 12 C 2.506171 0.000000 13 H 1.074592 2.766452 0.000000 14 H 1.073284 3.486462 1.824469 0.000000 15 H 2.634098 1.084947 2.446098 3.705076 0.000000 16 H 3.170814 1.086957 3.466728 4.079338 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511615 -0.109956 2 1 0 1.328067 1.537452 -0.215015 3 6 0 -0.499572 2.137411 -0.985977 4 6 0 -0.256688 0.731692 1.074571 5 1 0 -1.571925 2.130665 -0.916982 6 1 0 -0.079531 2.680833 -1.810717 7 1 0 -1.341617 0.735828 1.079211 8 1 0 0.075227 1.211520 1.991672 9 6 0 -0.256688 -1.511615 -0.109956 10 1 0 -1.328067 -1.537452 -0.215015 11 6 0 0.499572 -2.137411 -0.985977 12 6 0 0.256688 -0.731692 1.074571 13 1 0 1.571925 -2.130665 -0.916982 14 1 0 0.079531 -2.680833 -1.810717 15 1 0 1.341617 -0.735828 1.079211 16 1 0 -0.075227 -1.211520 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446586 2.1866099 1.7839107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382855759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_d_irc_i.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014614 0.000007109 -0.000002993 2 1 0.000003530 -0.000002597 -0.000001128 3 6 -0.000005291 -0.000006966 0.000000131 4 6 0.000009255 -0.000004950 0.000002042 5 1 0.000002301 0.000001717 0.000001495 6 1 0.000002847 0.000003110 -0.000000023 7 1 -0.000001414 0.000001257 0.000002362 8 1 -0.000004069 0.000001319 0.000000555 9 6 0.000014614 0.000007109 0.000002993 10 1 -0.000003530 -0.000002597 0.000001128 11 6 0.000005291 -0.000006966 -0.000000131 12 6 -0.000009255 -0.000004950 -0.000002042 13 1 -0.000002301 0.000001717 -0.000001495 14 1 -0.000002847 0.000003110 0.000000023 15 1 0.000001414 0.000001257 -0.000002362 16 1 0.000004069 0.000001319 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014614 RMS 0.000004745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010264 RMS 0.000003234 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=-3.55D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03731 0.04125 Eigenvalues --- 0.04985 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20600 0.21963 Eigenvalues --- 0.22000 0.22801 0.28649 0.31563 0.32100 Eigenvalues --- 0.35190 0.35284 0.35410 0.35716 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60814913D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84600 0.15553 -0.00230 0.00475 -0.00398 Iteration 1 RMS(Cart)= 0.00009060 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.57D-13 for atom 13. 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 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 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 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 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 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A17 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 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 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D6 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D7 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D8 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D9 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D10 2.16308 0.00000 0.00007 0.00001 0.00007 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 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D15 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D16 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D17 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D18 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D19 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D20 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D21 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D22 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D23 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D24 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D25 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D26 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D27 2.16308 0.00000 0.00007 0.00001 0.00007 2.16316 D28 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D29 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 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=-2.407487D-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(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0733 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(4,8) 1.087 -DE/DX = 0.0 ! ! R8 R(4,12) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0733 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(12,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,4) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A5 A(1,3,6) 121.8382 -DE/DX = 0.0 ! ! A6 A(5,3,6) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,4,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(1,4,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,4,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,4,12) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,4,12) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,12) 115.3201 -DE/DX = 0.0 ! ! A15 A(11,9,12) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A17 A(9,11,14) 121.8382 -DE/DX = 0.0 ! ! A18 A(13,11,14) 116.2993 -DE/DX = 0.0 ! ! A19 A(4,12,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(4,12,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(4,12,16) 108.389 -DE/DX = 0.0 ! ! A22 A(9,12,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(9,12,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,12,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 179.7198 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -0.1143 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) -0.3267 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) 179.8392 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -178.2065 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 64.0448 -DE/DX = 0.0 ! ! D7 D(2,1,4,12) -56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,4,7) 1.8382 -DE/DX = 0.0 ! ! D9 D(3,1,4,8) -115.9105 -DE/DX = 0.0 ! ! D10 D(3,1,4,12) 123.9356 -DE/DX = 0.0 ! ! D11 D(1,4,12,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,4,12,15) 58.1753 -DE/DX = 0.0 ! ! D13 D(1,4,12,16) 175.1506 -DE/DX = 0.0 ! ! D14 D(7,4,12,9) 58.1753 -DE/DX = 0.0 ! ! D15 D(7,4,12,15) -179.4799 -DE/DX = 0.0 ! ! D16 D(7,4,12,16) -62.5047 -DE/DX = 0.0 ! ! D17 D(8,4,12,9) 175.1506 -DE/DX = 0.0 ! ! D18 D(8,4,12,15) -62.5047 -DE/DX = 0.0 ! ! D19 D(8,4,12,16) 54.4705 -DE/DX = 0.0 ! ! D20 D(10,9,11,13) 179.7198 -DE/DX = 0.0 ! ! D21 D(10,9,11,14) -0.1143 -DE/DX = 0.0 ! ! D22 D(12,9,11,13) -0.3267 -DE/DX = 0.0 ! ! D23 D(12,9,11,14) 179.8392 -DE/DX = 0.0 ! ! D24 D(10,9,12,4) -56.1091 -DE/DX = 0.0 ! ! D25 D(10,9,12,15) -178.2065 -DE/DX = 0.0 ! ! D26 D(10,9,12,16) 64.0448 -DE/DX = 0.0 ! ! D27 D(11,9,12,4) 123.9356 -DE/DX = 0.0 ! ! D28 D(11,9,12,15) 1.8382 -DE/DX = 0.0 ! ! D29 D(11,9,12,16) -115.9105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511594 0.110356 0.256810 2 1 0 -1.537344 0.215415 1.328192 3 6 0 -2.137452 0.986376 -0.499398 4 6 0 -0.731712 -1.074171 -0.256628 5 1 0 -2.130793 0.917381 -1.571752 6 1 0 -2.680840 1.811117 -0.079314 7 1 0 -0.735937 -1.078811 -1.341557 8 1 0 -1.211513 -1.991272 0.075325 9 6 0 1.511594 0.110357 -0.256811 10 1 0 1.537344 0.215416 -1.328192 11 6 0 2.137451 0.986378 0.499398 12 6 0 0.731714 -1.074170 0.256628 13 1 0 2.130792 0.917383 1.571752 14 1 0 2.680839 1.811119 0.079314 15 1 0 0.735938 -1.078810 1.341557 16 1 0 1.211515 -1.991271 -0.075325 --------------------------------------------------------------------- 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 C 1.508290 2.196298 2.506171 0.000000 5 H 2.092448 3.042139 1.074592 2.766452 0.000000 6 H 2.091101 2.415557 1.073284 3.486462 1.824469 7 H 2.137882 3.073244 2.634098 1.084947 2.446098 8 H 2.130687 2.558380 3.170814 1.086957 3.466728 9 C 3.066508 3.437919 3.760557 2.536835 3.955672 10 H 3.437919 4.063259 3.845179 2.821329 3.742633 11 C 3.760557 3.845179 4.390033 3.612414 4.744716 12 C 2.536835 2.821329 3.612414 1.550822 3.937410 13 H 3.955672 3.742633 4.744716 3.937410 5.295538 14 H 4.527757 4.679640 4.922502 4.481434 5.164938 15 H 2.764451 2.615914 3.988794 2.169842 4.548659 16 H 3.455788 3.794146 4.501311 2.156403 4.676598 6 7 8 9 10 6 H 0.000000 7 H 3.705076 0.000000 8 H 4.079338 1.751089 0.000000 9 C 4.527757 2.764451 3.455788 0.000000 10 H 4.679640 2.615914 3.794146 1.076828 0.000000 11 C 4.922502 3.988794 4.501311 1.315660 2.072341 12 C 4.481434 2.169842 2.156403 1.508290 2.196298 13 H 5.164938 4.548659 4.676598 2.092448 3.042139 14 H 5.364024 4.695202 5.441378 2.091101 2.415557 15 H 4.695202 3.060313 2.495695 2.137882 3.073244 16 H 5.441378 2.495695 2.427706 2.130687 2.558380 11 12 13 14 15 11 C 0.000000 12 C 2.506171 0.000000 13 H 1.074592 2.766452 0.000000 14 H 1.073284 3.486462 1.824469 0.000000 15 H 2.634098 1.084947 2.446098 3.705076 0.000000 16 H 3.170814 1.086957 3.466728 4.079338 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511615 -0.109956 2 1 0 1.328067 1.537452 -0.215015 3 6 0 -0.499572 2.137411 -0.985977 4 6 0 -0.256688 0.731692 1.074571 5 1 0 -1.571925 2.130665 -0.916982 6 1 0 -0.079531 2.680833 -1.810717 7 1 0 -1.341617 0.735828 1.079211 8 1 0 0.075227 1.211520 1.991672 9 6 0 -0.256688 -1.511615 -0.109956 10 1 0 -1.328067 -1.537452 -0.215015 11 6 0 0.499572 -2.137411 -0.985977 12 6 0 0.256688 -0.731692 1.074571 13 1 0 1.571925 -2.130665 -0.916982 14 1 0 0.079531 -2.680833 -1.810717 15 1 0 1.341617 -0.735828 1.079211 16 1 0 -0.075227 -1.211520 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446586 2.1866099 1.7839107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 0.267077 -0.055068 -0.051146 2 H 0.398152 0.461019 -0.040205 -0.041260 0.002328 -0.002165 3 C 0.549010 -0.040205 5.187656 -0.078349 0.399978 0.396374 4 C 0.267077 -0.041260 -0.078349 5.458653 -0.001964 0.002631 5 H -0.055068 0.002328 0.399978 -0.001964 0.472004 -0.021818 6 H -0.051146 -0.002165 0.396374 0.002631 -0.021818 0.467188 7 H -0.050528 0.002267 0.001954 0.391223 0.002358 0.000056 8 H -0.048813 -0.000154 0.000533 0.387702 0.000080 -0.000064 9 C 0.001762 0.000186 0.000696 -0.090307 0.000027 0.000006 10 H 0.000186 0.000019 0.000060 -0.000404 0.000028 0.000001 11 C 0.000696 0.000060 -0.000064 0.000848 0.000000 0.000004 12 C -0.090307 -0.000404 0.000848 0.248416 0.000001 -0.000071 13 H 0.000027 0.000028 0.000000 0.000001 0.000000 0.000000 14 H 0.000006 0.000001 0.000004 -0.000071 0.000000 0.000000 15 H -0.001258 0.001946 0.000080 -0.041200 0.000004 0.000001 16 H 0.003923 -0.000024 -0.000049 -0.045026 0.000000 0.000001 7 8 9 10 11 12 1 C -0.050528 -0.048813 0.001762 0.000186 0.000696 -0.090307 2 H 0.002267 -0.000154 0.000186 0.000019 0.000060 -0.000404 3 C 0.001954 0.000533 0.000696 0.000060 -0.000064 0.000848 4 C 0.391223 0.387702 -0.090307 -0.000404 0.000848 0.248416 5 H 0.002358 0.000080 0.000027 0.000028 0.000000 0.000001 6 H 0.000056 -0.000064 0.000006 0.000001 0.000004 -0.000071 7 H 0.501007 -0.023223 -0.001258 0.001946 0.000080 -0.041200 8 H -0.023223 0.503809 0.003923 -0.000024 -0.000049 -0.045026 9 C -0.001258 0.003923 5.266748 0.398152 0.549010 0.267077 10 H 0.001946 -0.000024 0.398152 0.461019 -0.040205 -0.041260 11 C 0.000080 -0.000049 0.549010 -0.040205 5.187656 -0.078349 12 C -0.041200 -0.045026 0.267077 -0.041260 -0.078349 5.458653 13 H 0.000004 0.000000 -0.055068 0.002328 0.399978 -0.001964 14 H 0.000001 0.000001 -0.051146 -0.002165 0.396374 0.002631 15 H 0.002908 -0.001294 -0.050528 0.002267 0.001954 0.391223 16 H -0.001294 -0.001409 -0.048813 -0.000154 0.000533 0.387702 13 14 15 16 1 C 0.000027 0.000006 -0.001258 0.003923 2 H 0.000028 0.000001 0.001946 -0.000024 3 C 0.000000 0.000004 0.000080 -0.000049 4 C 0.000001 -0.000071 -0.041200 -0.045026 5 H 0.000000 0.000000 0.000004 0.000000 6 H 0.000000 0.000000 0.000001 0.000001 7 H 0.000004 0.000001 0.002908 -0.001294 8 H 0.000000 0.000001 -0.001294 -0.001409 9 C -0.055068 -0.051146 -0.050528 -0.048813 10 H 0.002328 -0.002165 0.002267 -0.000154 11 C 0.399978 0.396374 0.001954 0.000533 12 C -0.001964 0.002631 0.391223 0.387702 13 H 0.472004 -0.021818 0.002358 0.000080 14 H -0.021818 0.467188 0.000056 -0.000064 15 H 0.002358 0.000056 0.501007 -0.023223 16 H 0.000080 -0.000064 -0.023223 0.503809 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 C -0.457970 5 H 0.202042 6 H 0.209003 7 H 0.213698 8 H 0.224008 9 C -0.190465 10 H 0.218208 11 C -0.418525 12 C -0.457970 13 H 0.202042 14 H 0.209003 15 H 0.213698 16 H 0.224008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 4 C -0.020263 9 C 0.027743 11 C -0.007480 12 C -0.020263 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= 0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8255 ZZZZ= -250.2973 XXXY= 34.7291 XXXZ= 0.0000 YYYX= 40.9900 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5277 N-N= 2.187382855759D+02 E-N=-9.757276511818D+02 KE= 2.312793206109D+02 Symmetry A KE= 1.166988400066D+02 Symmetry B KE= 1.145804806043D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RHF|3-21G|C6H10|MKN112|15-Oct-2015 |0||# opt rhf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.5 11593601,0.1103562106,0.2568104968|H,-1.5373435712,0.2154151701,1.3281 915939|C,-2.1374519084,0.9863764031,-0.4993980929|C,-0.7317123738,-1.0 74170599,-0.2566281629|H,-2.1307926707,0.9173813278,-1.5717522371|H,-2 .680839711,1.8111165387,-0.0793137001|H,-0.7359368951,-1.0788110034,-1 .3415567133|H,-1.2115126952,-1.9912721419,0.0753250342|C,1.5115938117, 0.1103574466,-0.256810505|H,1.5373436947,0.2154163497,-1.3281916097|C, 2.137451392,0.9863782135,0.4993980211|C,0.7317135677,-1.074169973,0.25 66282408|H,2.1307922115,0.9173832106,1.5717521703|H,2.6808385101,1.811 1187696,0.0793135684|H,0.7359380928,-1.0788102952,1.3415567915|H,1.211 5146504,-1.9912711417,-0.0753248898||Version=EM64W-G09RevD.01|State=1- A|HF=-231.691667|RMSD=4.749e-009|RMSF=4.745e-006|Dipole=0.,-0.1497263, 0.|Quadrupole=-2.2073383,0.3270815,1.8802568,-0.0000011,-0.1180426,0.| PG=C02 [X(C6H10)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:34:34 2015.