Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4808. 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 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 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; ------------- react_gauche1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.86268 0.68495 -1.25151 H -1.50601 1.18935 -2.12516 H -2.93268 0.68496 -1.25151 C -1.34937 -0.76698 -1.25151 H -1.70604 -1.27138 -2.12516 H -1.70604 -1.27138 -0.37786 C -1.34934 1.41091 0.00589 H -0.7343 0.88915 0.70903 C -1.6739 2.70831 0.22492 H -2.28858 3.2353 -0.47461 H -1.31424 3.2074 1.10039 C 0.19063 -0.767 -1.25151 H 0.72381 0.11585 -0.96655 C 0.87286 -1.88134 -1.61119 H 0.34521 -2.76719 -1.89712 H 1.94284 -1.87531 -1.60924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.2269 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.8865 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(4,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 179.9999 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -120.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 60.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 120.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -60.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 0.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 180.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 17.8889 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -162.1111 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 137.8888 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -42.1112 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -102.1111 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 77.8889 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0 estimate D2E/DX2 ! ! D26 D(4,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.862685 0.684949 -1.251511 2 1 0 -1.506012 1.189347 -2.125163 3 1 0 -2.932685 0.684962 -1.251511 4 6 0 -1.349369 -0.766983 -1.251511 5 1 0 -1.706042 -1.271382 -2.125162 6 1 0 -1.706041 -1.271382 -0.377859 7 6 0 -1.349342 1.410905 0.005894 8 1 0 -0.734304 0.889146 0.709026 9 6 0 -1.673900 2.708309 0.224921 10 1 0 -2.288584 3.235297 -0.474612 11 1 0 -1.314237 3.207401 1.100392 12 6 0 0.190631 -0.767001 -1.251512 13 1 0 0.723806 0.115847 -0.966548 14 6 0 0.872861 -1.881344 -1.611193 15 1 0 0.345208 -2.767191 -1.897125 16 1 0 1.942842 -1.875306 -1.609241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468845 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.271265 2.952673 2.952672 2.639086 3.693884 9 C 2.511867 2.803270 2.803270 3.789832 4.621889 10 H 2.699859 2.742744 2.742744 4.183772 4.834648 11 H 3.492135 3.809661 3.809661 4.618269 5.533281 12 C 2.514809 2.732977 3.444314 1.540000 2.148263 13 H 2.663646 2.732559 3.711471 2.271265 3.028358 14 C 3.768082 3.918207 4.604072 2.511867 2.699437 15 H 4.148358 4.374152 4.804036 2.699859 2.548936 16 H 4.600534 4.642507 5.518488 3.492135 3.734335 6 7 8 9 10 6 H 0.000000 7 C 2.732977 0.000000 8 H 2.606429 1.070000 0.000000 9 C 4.025210 1.355200 2.103938 0.000000 10 H 4.545203 2.107479 3.053066 1.070000 0.000000 11 H 4.732677 2.103938 2.421527 1.070000 1.852234 12 C 2.148263 2.948875 2.728009 4.211189 4.771632 13 H 2.859215 2.630734 2.351940 3.726855 4.364340 14 C 2.922995 4.288597 3.954997 5.560775 6.120994 15 H 2.958587 4.893819 4.618026 6.209748 6.707478 16 H 3.898124 4.924056 4.492623 6.120009 6.731316 11 12 13 14 15 11 H 0.000000 12 C 4.857155 0.000000 13 H 4.240703 1.070000 0.000000 14 C 6.166961 1.355200 2.103938 0.000000 15 H 6.887279 2.107479 3.053066 1.070000 0.000000 16 H 6.616992 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705411 0.873212 -0.274225 2 1 0 0.671002 0.811970 -1.341917 3 1 0 1.197397 1.778165 0.015449 4 6 0 -0.728733 0.866348 0.286830 5 1 0 -1.267607 1.705289 -0.101363 6 1 0 -0.694325 0.927590 1.354522 7 6 0 1.480986 -0.334235 0.284483 8 1 0 0.998339 -1.013816 0.955394 9 6 0 2.772687 -0.539024 -0.070674 10 1 0 3.260667 0.137116 -0.741203 11 1 0 3.306404 -1.379742 0.320785 12 6 0 -1.436825 -0.436106 -0.130086 13 1 0 -0.859956 -1.273678 -0.462645 14 6 0 -2.788067 -0.525087 -0.077217 15 1 0 -3.370267 0.309128 0.254487 16 1 0 -3.274410 -1.432673 -0.368177 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7468512 1.6431146 1.4789601 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0606342933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722667. 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) = -231.677811269 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17735 -11.17631 -11.16555 -11.16534 -11.15995 Alpha occ. eigenvalues -- -11.15914 -1.09584 -1.03838 -0.97298 -0.85499 Alpha occ. eigenvalues -- -0.77809 -0.74869 -0.64207 -0.62852 -0.61250 Alpha occ. eigenvalues -- -0.59855 -0.54654 -0.53657 -0.50190 -0.47088 Alpha occ. eigenvalues -- -0.46904 -0.35385 -0.35060 Alpha virt. eigenvalues -- 0.16940 0.17970 0.29207 0.29525 0.30892 Alpha virt. eigenvalues -- 0.31547 0.32098 0.35825 0.37072 0.37321 Alpha virt. eigenvalues -- 0.39303 0.39902 0.45897 0.48498 0.51897 Alpha virt. eigenvalues -- 0.54880 0.56761 0.85482 0.92087 0.93223 Alpha virt. eigenvalues -- 0.98186 1.00201 1.01288 1.02397 1.03454 Alpha virt. eigenvalues -- 1.06955 1.09662 1.10092 1.10501 1.15122 Alpha virt. eigenvalues -- 1.18600 1.19607 1.31859 1.32903 1.36192 Alpha virt. eigenvalues -- 1.36844 1.37721 1.40824 1.42935 1.44088 Alpha virt. eigenvalues -- 1.44607 1.51924 1.54002 1.65021 1.65590 Alpha virt. eigenvalues -- 1.74188 1.76123 2.00347 2.05261 2.21850 Alpha virt. eigenvalues -- 2.59344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446257 0.386256 0.390992 0.253805 -0.039093 -0.045175 2 H 0.386256 0.488004 -0.021866 -0.042851 -0.001406 0.003292 3 H 0.390992 -0.021866 0.481705 -0.039546 -0.001522 -0.001515 4 C 0.253805 -0.042851 -0.039546 5.441007 0.394367 0.385170 5 H -0.039093 -0.001406 -0.001522 0.394367 0.479657 -0.021799 6 H -0.045175 0.003292 -0.001515 0.385170 -0.021799 0.495565 7 C 0.264847 -0.046996 -0.044757 -0.084622 0.003835 -0.001479 8 H -0.032515 0.001631 0.001418 -0.004393 0.000077 0.001138 9 C -0.084832 -0.001677 -0.001870 0.003115 -0.000056 0.000036 10 H -0.000998 0.000766 0.000713 0.000009 0.000001 0.000003 11 H 0.002497 -0.000019 -0.000012 -0.000072 0.000000 -0.000001 12 C -0.086839 -0.000885 0.003919 0.266733 -0.044681 -0.048120 13 H -0.004708 0.000660 0.000081 -0.031684 0.001489 0.001373 14 C 0.002958 0.000093 -0.000052 -0.083762 -0.001111 -0.001704 15 H 0.000008 0.000005 0.000000 -0.001135 0.001171 0.000425 16 H -0.000073 -0.000002 0.000000 0.002549 0.000034 -0.000051 7 8 9 10 11 12 1 C 0.264847 -0.032515 -0.084832 -0.000998 0.002497 -0.086839 2 H -0.046996 0.001631 -0.001677 0.000766 -0.000019 -0.000885 3 H -0.044757 0.001418 -0.001870 0.000713 -0.000012 0.003919 4 C -0.084622 -0.004393 0.003115 0.000009 -0.000072 0.266733 5 H 0.003835 0.000077 -0.000056 0.000001 0.000000 -0.044681 6 H -0.001479 0.001138 0.000036 0.000003 -0.000001 -0.048120 7 C 5.309654 0.399928 0.542374 -0.054346 -0.050840 -0.005584 8 H 0.399928 0.440884 -0.038591 0.001942 -0.001341 0.000390 9 C 0.542374 -0.038591 5.212410 0.400328 0.394558 -0.000012 10 H -0.054346 0.001942 0.400328 0.462743 -0.019011 -0.000004 11 H -0.050840 -0.001341 0.394558 -0.019011 0.463706 0.000001 12 C -0.005584 0.000390 -0.000012 -0.000004 0.000001 5.310450 13 H 0.001695 0.000055 0.000172 -0.000001 0.000006 0.398212 14 C 0.000063 0.000032 0.000002 0.000000 0.000000 0.542406 15 H -0.000003 -0.000001 0.000000 0.000000 0.000000 -0.054354 16 H 0.000001 0.000002 0.000000 0.000000 0.000000 -0.051222 13 14 15 16 1 C -0.004708 0.002958 0.000008 -0.000073 2 H 0.000660 0.000093 0.000005 -0.000002 3 H 0.000081 -0.000052 0.000000 0.000000 4 C -0.031684 -0.083762 -0.001135 0.002549 5 H 0.001489 -0.001111 0.001171 0.000034 6 H 0.001373 -0.001704 0.000425 -0.000051 7 C 0.001695 0.000063 -0.000003 0.000001 8 H 0.000055 0.000032 -0.000001 0.000002 9 C 0.000172 0.000002 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 11 H 0.000006 0.000000 0.000000 0.000000 12 C 0.398212 0.542406 -0.054354 -0.051222 13 H 0.435750 -0.037960 0.001914 -0.001261 14 C -0.037960 5.209976 0.400357 0.394594 15 H 0.001914 0.400357 0.463790 -0.019068 16 H -0.001261 0.394594 -0.019068 0.464396 Mulliken charges: 1 1 C -0.453386 2 H 0.234994 3 H 0.232312 4 C -0.458691 5 H 0.229036 6 H 0.232842 7 C -0.233770 8 H 0.229343 9 C -0.425958 10 H 0.207857 11 H 0.210528 12 C -0.230409 13 H 0.234204 14 C -0.425891 15 H 0.206890 16 H 0.210099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013920 4 C 0.003187 7 C -0.004427 9 C -0.007573 12 C 0.003795 14 C -0.008902 Electronic spatial extent (au): = 835.6991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0257 Y= 0.3113 Z= 0.0094 Tot= 0.3125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7875 YY= -37.3992 ZZ= -40.8180 XY= -0.4706 XZ= -0.9796 YZ= -0.4154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2140 YY= 1.6024 ZZ= -1.8165 XY= -0.4706 XZ= -0.9796 YZ= -0.4154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6004 YYY= 0.1801 ZZZ= 0.3603 XYY= -0.9247 XXY= -1.1707 XXZ= -2.5385 XZZ= 1.9574 YZZ= 1.2124 YYZ= 0.2117 XYZ= -4.7598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -875.2207 YYYY= -168.7014 ZZZZ= -72.4626 XXXY= -7.4712 XXXZ= -14.4133 YYYX= 1.3355 YYYZ= -0.4183 ZZZX= -4.4495 ZZZY= -1.0630 XXYY= -168.5966 XXZZ= -178.5210 YYZZ= -41.7688 XXYZ= -1.6142 YYXZ= 6.5364 ZZXY= -0.8726 N-N= 2.150606342933D+02 E-N=-9.682054554615D+02 KE= 2.311358024636D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013331218 -0.010233433 0.024485975 2 1 0.001878603 0.004844084 -0.008492887 3 1 -0.010136142 0.002350821 -0.001078336 4 6 0.020514836 0.021340408 -0.002818435 5 1 -0.002591604 -0.007604176 -0.006167768 6 1 -0.004712190 -0.005408846 0.008072988 7 6 -0.026178573 0.054868593 -0.007825577 8 1 0.000106529 -0.003685878 0.000469538 9 6 0.017561313 -0.051816950 -0.001611719 10 1 -0.000969663 0.004874850 0.000734091 11 1 -0.002024008 0.005398603 0.000347885 12 6 0.010070298 -0.057079668 -0.019027840 13 1 -0.001557515 0.002940027 0.000701936 14 6 -0.020178859 0.048286300 0.015274059 15 1 0.002712259 -0.003973621 -0.001606490 16 1 0.002173499 -0.005101116 -0.001457421 ------------------------------------------------------------------- Cartesian Forces: Max 0.057079668 RMS 0.018133357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043346190 RMS 0.009161280 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.57952377D-02 EMin= 2.36824011D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08650725 RMS(Int)= 0.00195190 Iteration 2 RMS(Cart)= 0.00349591 RMS(Int)= 0.00027759 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00027758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00984 0.00000 0.02537 0.02537 2.04737 R2 2.02201 0.01014 0.00000 0.02612 0.02612 2.04812 R3 2.91018 0.00837 0.00000 0.02780 0.02780 2.93798 R4 2.91018 -0.00573 0.00000 -0.01904 -0.01904 2.89114 R5 2.02201 0.00948 0.00000 0.02444 0.02444 2.04645 R6 2.02201 0.01071 0.00000 0.02760 0.02760 2.04961 R7 2.91018 -0.00678 0.00000 -0.02253 -0.02253 2.88765 R8 2.02201 0.00217 0.00000 0.00558 0.00558 2.02759 R9 2.56096 -0.04335 0.00000 -0.07809 -0.07809 2.48287 R10 2.02201 0.00248 0.00000 0.00639 0.00639 2.02839 R11 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R12 2.02201 0.00184 0.00000 0.00473 0.00473 2.02674 R13 2.56096 -0.04318 0.00000 -0.07779 -0.07779 2.48316 R14 2.02201 0.00238 0.00000 0.00614 0.00614 2.02814 R15 2.02201 0.00214 0.00000 0.00552 0.00552 2.02753 A1 1.91063 0.00080 0.00000 -0.02289 -0.02327 1.88736 A2 1.91063 -0.00452 0.00000 -0.01300 -0.01370 1.89694 A3 1.91063 -0.00276 0.00000 0.00078 0.00017 1.91080 A4 1.91063 -0.00186 0.00000 -0.00117 -0.00082 1.90981 A5 1.91063 -0.00657 0.00000 -0.03492 -0.03530 1.87533 A6 1.91063 0.01491 0.00000 0.07121 0.07086 1.98149 A7 1.91063 -0.00130 0.00000 0.00145 0.00188 1.91251 A8 1.91063 -0.00450 0.00000 -0.01282 -0.01359 1.89704 A9 1.91063 0.01407 0.00000 0.06758 0.06722 1.97785 A10 1.91063 0.00060 0.00000 -0.02364 -0.02394 1.88669 A11 1.91063 -0.00672 0.00000 -0.03770 -0.03804 1.87259 A12 1.91063 -0.00214 0.00000 0.00513 0.00451 1.91515 A13 2.09241 -0.00964 0.00000 -0.04491 -0.04495 2.04747 A14 2.09836 0.01368 0.00000 0.05800 0.05797 2.15632 A15 2.09241 -0.00404 0.00000 -0.01309 -0.01313 2.07929 A16 2.09836 0.00227 0.00000 0.01289 0.01289 2.11125 A17 2.09241 0.00429 0.00000 0.02441 0.02441 2.11683 A18 2.09241 -0.00656 0.00000 -0.03730 -0.03730 2.05511 A19 2.09241 -0.00964 0.00000 -0.04506 -0.04507 2.04734 A20 2.09836 0.01352 0.00000 0.05732 0.05731 2.15567 A21 2.09241 -0.00387 0.00000 -0.01226 -0.01227 2.08015 A22 2.09836 0.00244 0.00000 0.01388 0.01388 2.11224 A23 2.09241 0.00415 0.00000 0.02363 0.02363 2.11604 A24 2.09241 -0.00659 0.00000 -0.03751 -0.03751 2.05491 D1 -1.04720 0.00010 0.00000 -0.04460 -0.04474 -1.09194 D2 3.14159 0.00292 0.00000 -0.00868 -0.00865 3.13294 D3 1.04720 -0.00031 0.00000 -0.04850 -0.04833 0.99886 D4 1.04720 -0.00282 0.00000 -0.08131 -0.08162 0.96557 D5 -1.04720 0.00000 0.00000 -0.04540 -0.04553 -1.09273 D6 3.14159 -0.00323 0.00000 -0.08522 -0.08522 3.05637 D7 3.14159 -0.00288 0.00000 -0.08120 -0.08123 3.06036 D8 1.04720 -0.00005 0.00000 -0.04528 -0.04514 1.00206 D9 -1.04720 -0.00328 0.00000 -0.08510 -0.08482 -1.13202 D10 -2.09440 -0.00292 0.00000 -0.06057 -0.06061 -2.15500 D11 1.04720 -0.00248 0.00000 -0.04469 -0.04484 1.00236 D12 2.09439 0.00181 0.00000 -0.01162 -0.01199 2.08240 D13 -1.04720 0.00225 0.00000 0.00425 0.00378 -1.04342 D14 0.00000 -0.00102 0.00000 -0.03241 -0.03183 -0.03183 D15 3.14159 -0.00058 0.00000 -0.01653 -0.01607 3.12553 D16 0.31222 -0.00030 0.00000 0.00902 0.00964 0.32186 D17 -2.82937 -0.00009 0.00000 0.01649 0.01705 -2.81232 D18 2.40661 0.00261 0.00000 0.02910 0.02870 2.43531 D19 -0.73498 0.00282 0.00000 0.03656 0.03610 -0.69887 D20 -1.78218 -0.00209 0.00000 -0.01980 -0.01994 -1.80211 D21 1.35942 -0.00188 0.00000 -0.01234 -0.01253 1.34689 D22 0.00000 -0.00044 0.00000 -0.01303 -0.01311 -0.01311 D23 3.14159 -0.00046 0.00000 -0.01346 -0.01354 3.12806 D24 3.14159 0.00000 0.00000 0.00285 0.00293 -3.13867 D25 0.00000 -0.00001 0.00000 0.00242 0.00250 0.00250 D26 0.00000 0.00017 0.00000 0.00259 0.00255 0.00255 D27 -3.14159 0.00005 0.00000 -0.00003 -0.00007 3.14152 D28 3.14159 0.00037 0.00000 0.01005 0.01009 -3.13150 D29 0.00000 0.00026 0.00000 0.00743 0.00747 0.00747 Item Value Threshold Converged? Maximum Force 0.043346 0.000450 NO RMS Force 0.009161 0.000300 NO Maximum Displacement 0.233712 0.001800 NO RMS Displacement 0.084296 0.001200 NO Predicted change in Energy=-8.631466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820103 0.703312 -1.213519 2 1 0 -1.454239 1.210724 -2.098099 3 1 0 -2.903208 0.696303 -1.252273 4 6 0 -1.292878 -0.759234 -1.224318 5 1 0 -1.685645 -1.280198 -2.088652 6 1 0 -1.651833 -1.264711 -0.334366 7 6 0 -1.410732 1.490992 0.032535 8 1 0 -0.840781 0.971197 0.778324 9 6 0 -1.734346 2.748078 0.235719 10 1 0 -2.306028 3.295340 -0.489420 11 1 0 -1.437911 3.262249 1.129507 12 6 0 0.230872 -0.852553 -1.291420 13 1 0 0.789685 0.022365 -1.022140 14 6 0 0.875658 -1.934716 -1.665399 15 1 0 0.345889 -2.823673 -1.949932 16 1 0 1.947749 -1.959901 -1.699262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083423 0.000000 3 H 1.083821 1.754868 0.000000 4 C 1.554710 2.161079 2.170836 0.000000 5 H 2.172154 2.501665 2.467498 1.082932 0.000000 6 H 2.162022 3.045911 2.500813 1.084606 1.754680 7 C 1.529926 2.149429 2.123617 2.580133 3.500644 8 H 2.235681 2.950850 2.907318 2.685025 3.741941 9 C 2.507730 2.808670 2.791083 3.824636 4.651030 10 H 2.734786 2.767493 2.773728 4.243362 4.886509 11 H 3.490558 3.824455 3.795267 4.661957 5.572409 12 C 2.575516 2.783423 3.496133 1.528079 2.119315 13 H 2.703943 2.757730 3.760932 2.233572 2.993556 14 C 3.798752 3.938202 4.623068 2.505766 2.677276 15 H 4.203980 4.420268 4.840825 2.733859 2.555130 16 H 4.639543 4.667489 5.548603 3.488386 3.716876 6 7 8 9 10 6 H 0.000000 7 C 2.790457 0.000000 8 H 2.625866 1.072955 0.000000 9 C 4.053922 1.313877 2.061598 0.000000 10 H 4.609348 2.080784 3.025849 1.073379 0.000000 11 H 4.762568 2.083611 2.393493 1.072894 1.837293 12 C 2.151837 3.152765 2.959450 4.377075 4.927889 13 H 2.844400 2.847989 2.607753 3.922047 4.536474 14 C 2.934070 4.454889 4.166807 5.688139 6.233742 15 H 3.005213 5.062828 4.822096 6.336313 6.827011 16 H 3.911933 5.117341 4.744014 6.282280 6.868471 11 12 13 14 15 11 H 0.000000 12 C 5.057402 0.000000 13 H 4.482032 1.072504 0.000000 14 C 6.338181 1.314034 2.061878 0.000000 15 H 7.050059 2.081389 3.026167 1.073247 0.000000 16 H 6.836335 2.083319 2.393530 1.072921 1.837088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712141 0.814951 -0.273850 2 1 0 0.665650 0.741123 -1.353754 3 1 0 1.193582 1.752246 -0.020158 4 6 0 -0.737226 0.809306 0.288668 5 1 0 -1.272087 1.676716 -0.077756 6 1 0 -0.690547 0.874345 1.370316 7 6 0 1.585762 -0.313499 0.277569 8 1 0 1.143731 -0.968473 1.003412 9 6 0 2.836299 -0.503477 -0.077872 10 1 0 3.308589 0.135713 -0.799343 11 1 0 3.419868 -1.300105 0.341572 12 6 0 -1.539875 -0.425194 -0.119733 13 1 0 -0.988942 -1.278155 -0.464981 14 6 0 -2.851809 -0.484830 -0.075490 15 1 0 -3.432774 0.354387 0.256253 16 1 0 -3.378823 -1.371342 -0.371316 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5949036 1.5457523 1.4176208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0553229803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002261 -0.002505 0.000164 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722472. 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) = -231.685370029 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004930117 -0.003215232 0.004553681 2 1 -0.000776520 0.001027543 -0.001022004 3 1 -0.000586306 -0.002178048 -0.002937966 4 6 0.004546834 0.006451440 0.000418744 5 1 -0.004184150 -0.000039660 0.000839258 6 1 -0.000143315 -0.000780548 0.000654013 7 6 -0.000012945 -0.004249214 -0.004618373 8 1 0.001069414 -0.002912493 0.000654686 9 6 0.000864032 -0.000394343 0.000270521 10 1 -0.000503308 0.003178630 0.000819491 11 1 -0.001095289 0.001830486 -0.000674621 12 6 -0.006021091 0.002014742 0.000775645 13 1 -0.000366870 0.002859087 0.001935861 14 6 0.000387316 0.001095906 -0.000181647 15 1 0.001932066 -0.002467728 -0.000957064 16 1 -0.000039986 -0.002220568 -0.000530224 ------------------------------------------------------------------- Cartesian Forces: Max 0.006451440 RMS 0.002459250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007842292 RMS 0.002259009 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.56D-03 DEPred=-8.63D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1339D-01 Trust test= 8.76D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00249 0.01235 0.01238 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03891 Eigenvalues --- 0.03941 0.05274 0.05289 0.09327 0.09437 Eigenvalues --- 0.12837 0.13046 0.14710 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20883 0.22000 Eigenvalues --- 0.22015 0.24027 0.28054 0.28519 0.29695 Eigenvalues --- 0.36518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37506 Eigenvalues --- 0.53930 0.58846 RFO step: Lambda=-1.91615351D-03 EMin= 2.36038536D-03 Quartic linear search produced a step of -0.03904. Iteration 1 RMS(Cart)= 0.07211382 RMS(Int)= 0.00201541 Iteration 2 RMS(Cart)= 0.00269763 RMS(Int)= 0.00003713 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00003704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04737 0.00105 -0.00099 0.00573 0.00474 2.05212 R2 2.04812 0.00071 -0.00102 0.00493 0.00392 2.05204 R3 2.93798 -0.00784 -0.00109 -0.02275 -0.02384 2.91414 R4 2.89114 -0.00412 0.00074 -0.01599 -0.01524 2.87590 R5 2.04645 0.00087 -0.00095 0.00515 0.00419 2.05064 R6 2.04961 0.00095 -0.00108 0.00573 0.00466 2.05426 R7 2.88765 -0.00422 0.00088 -0.01676 -0.01588 2.87177 R8 2.02759 0.00243 -0.00022 0.00689 0.00667 2.03426 R9 2.48287 0.00466 0.00305 -0.00112 0.00193 2.48480 R10 2.02839 0.00134 -0.00025 0.00418 0.00393 2.03232 R11 2.02748 0.00001 -0.00021 0.00069 0.00048 2.02795 R12 2.02674 0.00263 -0.00018 0.00728 0.00709 2.03383 R13 2.48316 0.00455 0.00304 -0.00127 0.00176 2.48493 R14 2.02814 0.00134 -0.00024 0.00417 0.00393 2.03207 R15 2.02753 0.00003 -0.00022 0.00074 0.00052 2.02805 A1 1.88736 -0.00129 0.00091 -0.01199 -0.01116 1.87620 A2 1.89694 0.00211 0.00053 0.00502 0.00559 1.90253 A3 1.91080 0.00107 -0.00001 0.00421 0.00420 1.91501 A4 1.90981 -0.00087 0.00003 -0.01156 -0.01145 1.89836 A5 1.87533 0.00406 0.00138 0.02576 0.02710 1.90244 A6 1.98149 -0.00498 -0.00277 -0.01170 -0.01441 1.96708 A7 1.91251 -0.00109 -0.00007 -0.01025 -0.01026 1.90225 A8 1.89704 0.00215 0.00053 0.00282 0.00334 1.90038 A9 1.97785 -0.00477 -0.00262 -0.01108 -0.01367 1.96419 A10 1.88669 -0.00127 0.00093 -0.01236 -0.01150 1.87519 A11 1.87259 0.00445 0.00149 0.03169 0.03319 1.90578 A12 1.91515 0.00061 -0.00018 -0.00103 -0.00123 1.91392 A13 2.04747 -0.00322 0.00175 -0.02257 -0.02081 2.02665 A14 2.15632 0.00234 -0.00226 0.01709 0.01483 2.17115 A15 2.07929 0.00088 0.00051 0.00554 0.00605 2.08534 A16 2.11125 0.00260 -0.00050 0.01689 0.01639 2.12764 A17 2.11683 0.00097 -0.00095 0.00867 0.00772 2.12455 A18 2.05511 -0.00356 0.00146 -0.02557 -0.02411 2.03100 A19 2.04734 -0.00332 0.00176 -0.02304 -0.02131 2.02603 A20 2.15567 0.00246 -0.00224 0.01754 0.01527 2.17094 A21 2.08015 0.00086 0.00048 0.00560 0.00604 2.08619 A22 2.11224 0.00250 -0.00054 0.01645 0.01591 2.12814 A23 2.11604 0.00106 -0.00092 0.00910 0.00818 2.12422 A24 2.05491 -0.00356 0.00146 -0.02555 -0.02408 2.03082 D1 -1.09194 -0.00093 0.00175 -0.05769 -0.05594 -1.14788 D2 3.13294 -0.00003 0.00034 -0.03857 -0.03824 3.09470 D3 0.99886 0.00084 0.00189 -0.03184 -0.02995 0.96891 D4 0.96557 -0.00176 0.00319 -0.07580 -0.07262 0.89296 D5 -1.09273 -0.00085 0.00178 -0.05668 -0.05492 -1.14765 D6 3.05637 0.00002 0.00333 -0.04995 -0.04663 3.00974 D7 3.06036 -0.00048 0.00317 -0.05886 -0.05566 3.00470 D8 1.00206 0.00042 0.00176 -0.03974 -0.03796 0.96409 D9 -1.13202 0.00129 0.00331 -0.03300 -0.02967 -1.16170 D10 -2.15500 0.00019 0.00237 -0.06591 -0.06352 -2.21852 D11 1.00236 0.00006 0.00175 -0.07092 -0.06911 0.93325 D12 2.08240 -0.00112 0.00047 -0.06833 -0.06796 2.01445 D13 -1.04342 -0.00125 -0.00015 -0.07334 -0.07354 -1.11697 D14 -0.03183 0.00028 0.00124 -0.06439 -0.06313 -0.09497 D15 3.12553 0.00015 0.00063 -0.06940 -0.06872 3.05681 D16 0.32186 0.00097 -0.00038 0.10831 0.10792 0.42978 D17 -2.81232 0.00073 -0.00067 0.09343 0.09284 -2.71948 D18 2.43531 -0.00028 -0.00112 0.11045 0.10924 2.54455 D19 -0.69887 -0.00053 -0.00141 0.09558 0.09416 -0.60471 D20 -1.80211 0.00104 0.00078 0.11305 0.11380 -1.68831 D21 1.34689 0.00079 0.00049 0.09817 0.09873 1.44562 D22 -0.01311 -0.00007 0.00051 -0.00202 -0.00148 -0.01459 D23 3.12806 -0.00004 0.00053 -0.00099 -0.00043 3.12762 D24 -3.13867 -0.00016 -0.00011 -0.00688 -0.00702 3.13750 D25 0.00250 -0.00013 -0.00010 -0.00585 -0.00597 -0.00347 D26 0.00255 0.00019 -0.00010 0.01082 0.01079 0.01334 D27 3.14152 0.00029 0.00000 0.01374 0.01381 -3.12785 D28 -3.13150 -0.00004 -0.00039 -0.00421 -0.00467 -3.13617 D29 0.00747 0.00006 -0.00029 -0.00129 -0.00165 0.00582 Item Value Threshold Converged? Maximum Force 0.007842 0.000450 NO RMS Force 0.002259 0.000300 NO Maximum Displacement 0.233619 0.001800 NO RMS Displacement 0.072122 0.001200 NO Predicted change in Energy=-1.091805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830695 0.678224 -1.211825 2 1 0 -1.448997 1.176085 -2.098218 3 1 0 -2.913543 0.656730 -1.290192 4 6 0 -1.306305 -0.771726 -1.185114 5 1 0 -1.732001 -1.316658 -2.021405 6 1 0 -1.650236 -1.253507 -0.273347 7 6 0 -1.439268 1.467407 0.029155 8 1 0 -0.936212 0.914116 0.803506 9 6 0 -1.685795 2.747090 0.204084 10 1 0 -2.182402 3.337835 -0.544921 11 1 0 -1.401150 3.258876 1.103357 12 6 0 0.209726 -0.844385 -1.261199 13 1 0 0.742976 0.025077 -0.917676 14 6 0 0.882135 -1.884521 -1.702928 15 1 0 0.388883 -2.770949 -2.059684 16 1 0 1.955033 -1.894119 -1.726307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085933 0.000000 3 H 1.085893 1.751436 0.000000 4 C 1.542095 2.155943 2.152846 0.000000 5 H 2.155161 2.509933 2.413499 1.085151 0.000000 6 H 2.155201 3.045254 2.505778 1.087070 1.751109 7 C 1.521860 2.147249 2.138074 2.550657 3.470089 8 H 2.217499 2.958306 2.891307 2.633181 3.686429 9 C 2.511174 2.797270 2.847775 3.802098 4.633463 10 H 2.764414 2.761118 2.877206 4.250398 4.903792 11 H 3.493471 3.819737 3.845461 4.635930 5.550596 12 C 2.546388 2.744861 3.465400 1.519676 2.138050 13 H 2.671499 2.742853 3.729327 2.214942 3.023902 14 C 3.764079 3.867524 4.586445 2.509125 2.693994 15 H 4.188340 4.354121 4.821527 2.763227 2.571882 16 H 4.605798 4.599119 5.513625 3.491272 3.743630 6 7 8 9 10 6 H 0.000000 7 C 2.745795 0.000000 8 H 2.523495 1.076483 0.000000 9 C 4.029141 1.314900 2.069052 0.000000 10 H 4.630051 2.092919 3.040668 1.075456 0.000000 11 H 4.724294 2.089192 2.409145 1.073145 1.825763 12 C 2.145388 3.119067 2.944233 4.317261 4.870964 13 H 2.788799 2.781905 2.563694 3.816625 4.435216 14 C 2.975699 4.429949 4.173843 5.628745 6.164849 15 H 3.106709 5.066463 4.851127 6.314878 6.798768 16 H 3.939473 5.089478 4.758722 6.206679 6.774023 11 12 13 14 15 11 H 0.000000 12 C 5.002280 0.000000 13 H 4.374849 1.076257 0.000000 14 C 6.288335 1.314968 2.069432 0.000000 15 H 7.040443 2.093161 3.040942 1.075326 0.000000 16 H 6.769367 2.089106 2.409623 1.073196 1.825595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693942 0.820261 -0.289994 2 1 0 0.630335 0.696131 -1.366932 3 1 0 1.148050 1.788000 -0.099131 4 6 0 -0.730349 0.815297 0.301129 5 1 0 -1.263093 1.691467 -0.053921 6 1 0 -0.662381 0.891662 1.383381 7 6 0 1.579012 -0.267616 0.300966 8 1 0 1.152509 -0.839747 1.106929 9 6 0 2.803155 -0.529422 -0.101393 10 1 0 3.265986 0.015109 -0.905059 11 1 0 3.394655 -1.299713 0.355138 12 6 0 -1.512924 -0.431829 -0.075263 13 1 0 -0.928147 -1.302231 -0.317679 14 6 0 -2.825518 -0.502437 -0.110645 15 1 0 -3.447080 0.344350 0.119441 16 1 0 -3.334743 -1.410551 -0.370970 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3221151 1.5744892 1.4423644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7867998246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.013360 -0.000533 -0.001329 Ang= 1.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722529. 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) = -231.686676373 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323075 0.000579411 0.000085486 2 1 -0.000856846 0.000039103 0.000279612 3 1 0.000282767 0.000116115 -0.000157774 4 6 0.001452421 -0.000029965 -0.001293302 5 1 0.000086090 -0.000904971 0.001168016 6 1 0.000136128 0.000368335 0.000052450 7 6 0.000203613 -0.001786247 -0.001126852 8 1 -0.000792073 -0.000047205 0.000419067 9 6 0.000404485 0.001473245 0.000099676 10 1 0.000122678 0.000087944 0.000263408 11 1 -0.000111791 0.000224259 0.000043489 12 6 -0.002289039 0.000946953 0.000853987 13 1 -0.000128044 -0.000249072 0.000650134 14 6 0.000773618 -0.000782577 -0.001074684 15 1 0.000280560 0.000139017 -0.000116178 16 1 0.000112358 -0.000174347 -0.000146537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289039 RMS 0.000724957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713840 RMS 0.000498271 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-03 DEPred=-1.09D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 8.4853D-01 1.0408D+00 Trust test= 1.20D+00 RLast= 3.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00239 0.00258 0.01252 0.01268 Eigenvalues --- 0.02676 0.02681 0.02681 0.02686 0.03947 Eigenvalues --- 0.03959 0.05279 0.05323 0.09188 0.09555 Eigenvalues --- 0.12764 0.13440 0.15581 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16325 0.20492 0.21990 Eigenvalues --- 0.22000 0.23818 0.27853 0.28530 0.32334 Eigenvalues --- 0.37137 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37350 0.38098 Eigenvalues --- 0.53930 0.57885 RFO step: Lambda=-1.23354923D-03 EMin= 1.40211576D-03 Quartic linear search produced a step of 0.47627. Iteration 1 RMS(Cart)= 0.15340551 RMS(Int)= 0.01453708 Iteration 2 RMS(Cart)= 0.02183064 RMS(Int)= 0.00020185 Iteration 3 RMS(Cart)= 0.00030122 RMS(Int)= 0.00001953 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05212 -0.00051 0.00226 -0.00028 0.00198 2.05409 R2 2.05204 -0.00027 0.00186 0.00055 0.00241 2.05445 R3 2.91414 0.00079 -0.01135 0.00390 -0.00746 2.90668 R4 2.87590 -0.00032 -0.00726 -0.00310 -0.01036 2.86554 R5 2.05064 -0.00048 0.00200 -0.00024 0.00175 2.05239 R6 2.05426 -0.00016 0.00222 0.00104 0.00326 2.05753 R7 2.87177 -0.00125 -0.00756 -0.00757 -0.01513 2.85664 R8 2.03426 -0.00004 0.00318 0.00044 0.00362 2.03787 R9 2.48480 0.00171 0.00092 0.00029 0.00121 2.48601 R10 2.03232 -0.00019 0.00187 -0.00016 0.00171 2.03403 R11 2.02795 0.00011 0.00023 0.00070 0.00092 2.02887 R12 2.03383 -0.00006 0.00338 0.00037 0.00375 2.03758 R13 2.48493 0.00169 0.00084 0.00025 0.00109 2.48602 R14 2.03207 -0.00020 0.00187 -0.00022 0.00165 2.03372 R15 2.02805 0.00012 0.00025 0.00071 0.00096 2.02901 A1 1.87620 -0.00036 -0.00532 -0.00728 -0.01265 1.86354 A2 1.90253 0.00007 0.00266 -0.00072 0.00195 1.90448 A3 1.91501 0.00026 0.00200 0.00132 0.00331 1.91832 A4 1.89836 0.00054 -0.00545 0.00564 0.00023 1.89859 A5 1.90244 0.00000 0.01291 -0.00029 0.01260 1.91504 A6 1.96708 -0.00051 -0.00686 0.00095 -0.00589 1.96119 A7 1.90225 0.00072 -0.00489 0.00860 0.00375 1.90600 A8 1.90038 0.00026 0.00159 -0.00024 0.00131 1.90169 A9 1.96419 -0.00087 -0.00651 -0.00154 -0.00805 1.95614 A10 1.87519 -0.00042 -0.00548 -0.00695 -0.01246 1.86273 A11 1.90578 0.00014 0.01581 0.00157 0.01739 1.92317 A12 1.91392 0.00018 -0.00059 -0.00167 -0.00229 1.91163 A13 2.02665 -0.00021 -0.00991 -0.00411 -0.01404 2.01262 A14 2.17115 0.00072 0.00706 0.00781 0.01486 2.18601 A15 2.08534 -0.00051 0.00288 -0.00378 -0.00091 2.08443 A16 2.12764 0.00017 0.00781 0.00275 0.01056 2.13819 A17 2.12455 0.00014 0.00368 0.00267 0.00634 2.13089 A18 2.03100 -0.00031 -0.01148 -0.00542 -0.01690 2.01410 A19 2.02603 -0.00050 -0.01015 -0.00646 -0.01663 2.00940 A20 2.17094 0.00072 0.00727 0.00787 0.01512 2.18606 A21 2.08619 -0.00022 0.00288 -0.00131 0.00154 2.08773 A22 2.12814 0.00014 0.00758 0.00256 0.01013 2.13827 A23 2.12422 0.00015 0.00389 0.00274 0.00662 2.13084 A24 2.03082 -0.00029 -0.01147 -0.00529 -0.01677 2.01405 D1 -1.14788 -0.00005 -0.02664 -0.02027 -0.04692 -1.19480 D2 3.09470 -0.00010 -0.01821 -0.01662 -0.03484 3.05986 D3 0.96891 0.00006 -0.01427 -0.01332 -0.02759 0.94132 D4 0.89296 -0.00014 -0.03458 -0.02622 -0.06082 0.83214 D5 -1.14765 -0.00018 -0.02616 -0.02257 -0.04874 -1.19639 D6 3.00974 -0.00003 -0.02221 -0.01927 -0.04148 2.96826 D7 3.00470 -0.00009 -0.02651 -0.02208 -0.04857 2.95613 D8 0.96409 -0.00014 -0.01808 -0.01842 -0.03650 0.92760 D9 -1.16170 0.00002 -0.01413 -0.01512 -0.02924 -1.19094 D10 -2.21852 -0.00060 -0.03025 -0.16936 -0.19959 -2.41811 D11 0.93325 -0.00050 -0.03291 -0.15941 -0.19230 0.74095 D12 2.01445 -0.00032 -0.03237 -0.16116 -0.19357 1.82087 D13 -1.11697 -0.00022 -0.03503 -0.15121 -0.18628 -1.30325 D14 -0.09497 -0.00067 -0.03007 -0.16870 -0.19874 -0.29371 D15 3.05681 -0.00057 -0.03273 -0.15875 -0.19145 2.86535 D16 0.42978 0.00031 0.05140 0.17244 0.22386 0.65364 D17 -2.71948 0.00045 0.04422 0.18615 0.23040 -2.48908 D18 2.54455 0.00075 0.05203 0.18341 0.23541 2.77996 D19 -0.60471 0.00089 0.04485 0.19712 0.24195 -0.36276 D20 -1.68831 0.00043 0.05420 0.17496 0.22914 -1.45917 D21 1.44562 0.00057 0.04702 0.18867 0.23569 1.68130 D22 -0.01459 -0.00007 -0.00070 -0.00629 -0.00700 -0.02159 D23 3.12762 -0.00011 -0.00021 -0.00811 -0.00832 3.11931 D24 3.13750 0.00003 -0.00334 0.00397 0.00063 3.13813 D25 -0.00347 -0.00001 -0.00284 0.00216 -0.00069 -0.00415 D26 0.01334 0.00006 0.00514 -0.00045 0.00470 0.01803 D27 -3.12785 -0.00013 0.00658 -0.00947 -0.00288 -3.13074 D28 -3.13617 0.00021 -0.00222 0.01368 0.01144 -3.12473 D29 0.00582 0.00001 -0.00079 0.00466 0.00386 0.00969 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.562605 0.001800 NO RMS Displacement 0.165518 0.001200 NO Predicted change in Energy=-1.055496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863534 0.624005 -1.185678 2 1 0 -1.467266 1.103791 -2.076913 3 1 0 -2.943407 0.583795 -1.304823 4 6 0 -1.320564 -0.812762 -1.103290 5 1 0 -1.752459 -1.404446 -1.905126 6 1 0 -1.651222 -1.262821 -0.168632 7 6 0 -1.514210 1.444142 0.041002 8 1 0 -1.202795 0.875319 0.902629 9 6 0 -1.583235 2.755338 0.122565 10 1 0 -1.884684 3.371462 -0.706935 11 1 0 -1.342103 3.284154 1.025281 12 6 0 0.188649 -0.855010 -1.178359 13 1 0 0.695094 -0.049937 -0.670445 14 6 0 0.892498 -1.776966 -1.799045 15 1 0 0.435356 -2.591844 -2.333086 16 1 0 1.966031 -1.762646 -1.811860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086978 0.000000 3 H 1.087170 1.745139 0.000000 4 C 1.538149 2.154677 2.150490 0.000000 5 H 2.155123 2.530237 2.394122 1.086078 0.000000 6 H 2.153967 3.045690 2.524017 1.088795 1.745198 7 C 1.516376 2.145601 2.143373 2.537817 3.458125 8 H 2.204714 2.999969 2.826228 2.624348 3.658272 9 C 2.516475 2.752954 2.933104 3.781937 4.630763 10 H 2.788936 2.682054 3.041292 4.240644 4.925693 11 H 3.498088 3.793844 3.909667 4.616925 5.544244 12 C 2.529624 2.717785 3.449047 1.511669 2.144288 13 H 2.695597 2.825781 3.747365 2.198211 3.057720 14 C 3.706292 3.734228 4.531183 2.512251 2.673168 15 H 4.116203 4.164530 4.749531 2.785819 2.525787 16 H 4.555631 4.480428 5.464929 3.493716 3.736867 6 7 8 9 10 6 H 0.000000 7 C 2.718523 0.000000 8 H 2.433173 1.078397 0.000000 9 C 4.029270 1.315542 2.070677 0.000000 10 H 4.671280 2.100292 3.047360 1.076360 0.000000 11 H 4.711259 2.093817 2.415975 1.073633 1.817302 12 C 2.137986 3.110091 3.043135 4.226888 4.731175 13 H 2.688514 2.760336 2.632992 3.699894 4.285156 14 C 3.064817 4.421940 4.327114 5.510319 5.950778 15 H 3.287092 5.072108 5.017431 6.220714 6.602119 16 H 4.004315 5.082190 4.936473 6.062298 6.512137 11 12 13 14 15 11 H 0.000000 12 C 4.932738 0.000000 13 H 4.259322 1.078242 0.000000 14 C 6.211698 1.315544 2.072519 0.000000 15 H 6.997524 2.100203 3.048464 1.076200 0.000000 16 H 6.668081 2.093851 2.418983 1.073704 1.817199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666289 0.826057 -0.330405 2 1 0 0.574272 0.584552 -1.386213 3 1 0 1.085756 1.827402 -0.273010 4 6 0 -0.733307 0.838131 0.307473 5 1 0 -1.296269 1.681224 -0.082186 6 1 0 -0.631990 0.997682 1.379738 7 6 0 1.599939 -0.159391 0.345308 8 1 0 1.285463 -0.499000 1.319326 9 6 0 2.736043 -0.594536 -0.155257 10 1 0 3.095802 -0.290718 -1.123151 11 1 0 3.369039 -1.278913 0.377315 12 6 0 -1.483053 -0.450378 0.056939 13 1 0 -0.879504 -1.343537 0.081456 14 6 0 -2.773998 -0.544291 -0.178216 15 1 0 -3.417060 0.317210 -0.228152 16 1 0 -3.256985 -1.489456 -0.340172 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5878082 1.6169864 1.4796792 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3306594363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999211 0.039520 -0.002770 -0.002787 Ang= 4.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722628. 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) = -231.688186361 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001173209 0.003446513 -0.004015138 2 1 -0.000687393 -0.000248194 0.001075925 3 1 0.000308584 0.000102101 0.002110246 4 6 -0.000858697 -0.004772785 -0.001438193 5 1 0.002011027 -0.000326654 0.000539208 6 1 0.000380067 0.001250866 -0.000011301 7 6 -0.000032224 -0.000924509 0.001895727 8 1 -0.001398984 0.001311159 0.000084112 9 6 0.000584251 0.002917356 -0.000824294 10 1 0.000265094 -0.001778612 -0.000322033 11 1 0.000176222 -0.001231539 0.000563739 12 6 0.000743959 0.001509326 0.001014215 13 1 0.000128884 -0.001795555 0.000137517 14 6 0.000755133 -0.001665829 -0.002602950 15 1 -0.001102784 0.001047384 0.001069501 16 1 -0.000099930 0.001158973 0.000723720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004772785 RMS 0.001533003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004017990 RMS 0.000977007 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 3 4 DE= -1.51D-03 DEPred=-1.06D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-01 DXNew= 1.4270D+00 2.2656D+00 Trust test= 1.43D+00 RLast= 7.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00001 0.00250 0.00365 0.01260 0.01311 Eigenvalues --- 0.02677 0.02681 0.02684 0.02768 0.03952 Eigenvalues --- 0.04066 0.05317 0.05989 0.09148 0.09467 Eigenvalues --- 0.12742 0.13385 0.15987 0.16000 0.16000 Eigenvalues --- 0.16008 0.16104 0.18472 0.21846 0.22000 Eigenvalues --- 0.23466 0.26548 0.28057 0.28533 0.36067 Eigenvalues --- 0.37189 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37258 0.37322 0.49764 Eigenvalues --- 0.53930 1.32926 Eigenvalue 1 is 1.36D-05 Eigenvector: D19 D18 D21 D20 D17 1 0.30975 0.30378 0.30272 0.29675 0.29590 D16 D10 D14 D12 D11 1 0.28993 -0.27558 -0.27439 -0.26878 -0.26746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.28140418D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.81089 -1.81089 Maximum step size ( 1.427) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.29915215 RMS(Int)= 1.17984267 Iteration 2 RMS(Cart)= 0.19363647 RMS(Int)= 1.10199626 Iteration 3 RMS(Cart)= 0.17216714 RMS(Int)= 1.01438949 Iteration 4 RMS(Cart)= 0.13684521 RMS(Int)= 0.93024148 Iteration 5 RMS(Cart)= 0.13877425 RMS(Int)= 0.84674111 Iteration 6 RMS(Cart)= 0.13987640 RMS(Int)= 0.76340935 Iteration 7 RMS(Cart)= 0.14066421 RMS(Int)= 0.68028095 Iteration 8 RMS(Cart)= 0.14088894 RMS(Int)= 0.59742277 Iteration 9 RMS(Cart)= 0.14043619 RMS(Int)= 0.51495506 Iteration 10 RMS(Cart)= 0.13928791 RMS(Int)= 0.43309560 Iteration 11 RMS(Cart)= 0.13750655 RMS(Int)= 0.35226693 Iteration 12 RMS(Cart)= 0.13521001 RMS(Int)= 0.27338708 Iteration 13 RMS(Cart)= 0.13255126 RMS(Int)= 0.19879606 Iteration 14 RMS(Cart)= 0.11487321 RMS(Int)= 0.13463018 Iteration 15 RMS(Cart)= 0.09991154 RMS(Int)= 0.07552897 Iteration 16 RMS(Cart)= 0.10160392 RMS(Int)= 0.01716828 Iteration 17 RMS(Cart)= 0.02853333 RMS(Int)= 0.00173838 Iteration 18 RMS(Cart)= 0.00069918 RMS(Int)= 0.00166263 Iteration 19 RMS(Cart)= 0.00000047 RMS(Int)= 0.00166263 Iteration 1 RMS(Cart)= 0.29582610 RMS(Int)= 1.19373274 Iteration 2 RMS(Cart)= 0.20357962 RMS(Int)= 1.10033722 Iteration 3 RMS(Cart)= 0.16496330 RMS(Int)= 1.01301698 Iteration 4 RMS(Cart)= 0.15787540 RMS(Int)= 0.92850225 Iteration 5 RMS(Cart)= 0.15641244 RMS(Int)= 0.84445890 Iteration 6 RMS(Cart)= 0.15838568 RMS(Int)= 0.76058496 Iteration 7 RMS(Cart)= 0.16072556 RMS(Int)= 0.67679139 Iteration 8 RMS(Cart)= 0.16243104 RMS(Int)= 0.59306885 Iteration 9 RMS(Cart)= 0.16330148 RMS(Int)= 0.50942953 Iteration 10 RMS(Cart)= 0.16347882 RMS(Int)= 0.42590385 Iteration 11 RMS(Cart)= 0.16329537 RMS(Int)= 0.34256124 Iteration 12 RMS(Cart)= 0.16308736 RMS(Int)= 0.25957993 Iteration 13 RMS(Cart)= 0.16299402 RMS(Int)= 0.17750343 Iteration 14 RMS(Cart)= 0.16289254 RMS(Int)= 0.09871643 Iteration 15 RMS(Cart)= 0.12588203 RMS(Int)= 0.03435857 Iteration 16 RMS(Cart)= 0.05727249 RMS(Int)= 0.00256391 Iteration 17 RMS(Cart)= 0.00293080 RMS(Int)= 0.00137113 Iteration 18 RMS(Cart)= 0.00000445 RMS(Int)= 0.00137112 Iteration 19 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137112 ITry= 2 IFail=0 DXMaxC= 6.71D+00 DCOld= 5.11D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.31996794 RMS(Int)= 1.07785849 Iteration 2 RMS(Cart)= 0.18152262 RMS(Int)= 0.98796542 Iteration 3 RMS(Cart)= 0.13797181 RMS(Int)= 0.90270392 Iteration 4 RMS(Cart)= 0.14245786 RMS(Int)= 0.81885395 Iteration 5 RMS(Cart)= 0.14323164 RMS(Int)= 0.73514395 Iteration 6 RMS(Cart)= 0.14226601 RMS(Int)= 0.65150883 Iteration 7 RMS(Cart)= 0.14023152 RMS(Int)= 0.56799527 Iteration 8 RMS(Cart)= 0.13749438 RMS(Int)= 0.48466711 Iteration 9 RMS(Cart)= 0.13428806 RMS(Int)= 0.40163981 Iteration 10 RMS(Cart)= 0.13086709 RMS(Int)= 0.31914864 Iteration 11 RMS(Cart)= 0.12754348 RMS(Int)= 0.23775142 Iteration 12 RMS(Cart)= 0.12469340 RMS(Int)= 0.15912968 Iteration 13 RMS(Cart)= 0.11782548 RMS(Int)= 0.09053258 Iteration 14 RMS(Cart)= 0.10287355 RMS(Int)= 0.03171056 Iteration 15 RMS(Cart)= 0.05374290 RMS(Int)= 0.00214721 Iteration 16 RMS(Cart)= 0.00256069 RMS(Int)= 0.00110940 Iteration 17 RMS(Cart)= 0.00000345 RMS(Int)= 0.00110940 Iteration 18 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110940 ITry= 3 IFail=0 DXMaxC= 6.24D+00 DCOld= 5.11D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.29533169 RMS(Int)= 0.94316444 Iteration 2 RMS(Cart)= 0.17305643 RMS(Int)= 0.85435647 Iteration 3 RMS(Cart)= 0.13951745 RMS(Int)= 0.76965790 Iteration 4 RMS(Cart)= 0.14476180 RMS(Int)= 0.68589973 Iteration 5 RMS(Cart)= 0.14531315 RMS(Int)= 0.60224139 Iteration 6 RMS(Cart)= 0.14418776 RMS(Int)= 0.51869881 Iteration 7 RMS(Cart)= 0.14202689 RMS(Int)= 0.43534905 Iteration 8 RMS(Cart)= 0.13914253 RMS(Int)= 0.35232981 Iteration 9 RMS(Cart)= 0.13576778 RMS(Int)= 0.26994669 Iteration 10 RMS(Cart)= 0.13216705 RMS(Int)= 0.18903445 Iteration 11 RMS(Cart)= 0.12867103 RMS(Int)= 0.11280289 Iteration 12 RMS(Cart)= 0.10159202 RMS(Int)= 0.05082152 Iteration 13 RMS(Cart)= 0.08829009 RMS(Int)= 0.00481566 Iteration 14 RMS(Cart)= 0.00640232 RMS(Int)= 0.00087654 Iteration 15 RMS(Cart)= 0.00001654 RMS(Int)= 0.00087649 Iteration 16 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087649 ITry= 4 IFail=0 DXMaxC= 5.85D+00 DCOld= 5.11D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.27023482 RMS(Int)= 0.80892921 Iteration 2 RMS(Cart)= 0.16167219 RMS(Int)= 0.72120585 Iteration 3 RMS(Cart)= 0.14434172 RMS(Int)= 0.63691352 Iteration 4 RMS(Cart)= 0.14723239 RMS(Int)= 0.55322614 Iteration 5 RMS(Cart)= 0.14743476 RMS(Int)= 0.46965480 Iteration 6 RMS(Cart)= 0.14611011 RMS(Int)= 0.38628197 Iteration 7 RMS(Cart)= 0.14380006 RMS(Int)= 0.30327820 Iteration 8 RMS(Cart)= 0.14075954 RMS(Int)= 0.22105976 Iteration 9 RMS(Cart)= 0.13721134 RMS(Int)= 0.14100838 Iteration 10 RMS(Cart)= 0.12899510 RMS(Int)= 0.07065564 Iteration 11 RMS(Cart)= 0.10346967 RMS(Int)= 0.01277521 Iteration 12 RMS(Cart)= 0.02135024 RMS(Int)= 0.00072392 Iteration 13 RMS(Cart)= 0.00039043 RMS(Int)= 0.00067166 Iteration 14 RMS(Cart)= 0.00000014 RMS(Int)= 0.00067166 ITry= 5 IFail=0 DXMaxC= 5.30D+00 DCOld= 5.11D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.24606895 RMS(Int)= 0.67524482 Iteration 2 RMS(Cart)= 0.15228765 RMS(Int)= 0.58866788 Iteration 3 RMS(Cart)= 0.14777005 RMS(Int)= 0.50462752 Iteration 4 RMS(Cart)= 0.14931112 RMS(Int)= 0.42102606 Iteration 5 RMS(Cart)= 0.14933467 RMS(Int)= 0.33762970 Iteration 6 RMS(Cart)= 0.14791206 RMS(Int)= 0.25465083 Iteration 7 RMS(Cart)= 0.14549723 RMS(Int)= 0.17269760 Iteration 8 RMS(Cart)= 0.14232273 RMS(Int)= 0.09447818 Iteration 9 RMS(Cart)= 0.10925162 RMS(Int)= 0.03153632 Iteration 10 RMS(Cart)= 0.05541780 RMS(Int)= 0.00183325 Iteration 11 RMS(Cart)= 0.00234248 RMS(Int)= 0.00049441 Iteration 12 RMS(Cart)= 0.00000244 RMS(Int)= 0.00049441 Iteration 13 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049441 ITry= 6 IFail=0 DXMaxC= 4.64D+00 DCOld= 5.11D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22405970 RMS(Int)= 0.54216586 Iteration 2 RMS(Cart)= 0.14868394 RMS(Int)= 0.45667755 Iteration 3 RMS(Cart)= 0.15013022 RMS(Int)= 0.37283926 Iteration 4 RMS(Cart)= 0.15135138 RMS(Int)= 0.28940574 Iteration 5 RMS(Cart)= 0.15116524 RMS(Int)= 0.20645499 Iteration 6 RMS(Cart)= 0.14965521 RMS(Int)= 0.12495680 Iteration 7 RMS(Cart)= 0.14430035 RMS(Int)= 0.05210007 Iteration 8 RMS(Cart)= 0.08959558 RMS(Int)= 0.00461123 Iteration 9 RMS(Cart)= 0.00612069 RMS(Int)= 0.00034468 Iteration 10 RMS(Cart)= 0.00001480 RMS(Int)= 0.00034446 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034446 ITry= 7 IFail=0 DXMaxC= 3.87D+00 DCOld= 4.64D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.20186098 RMS(Int)= 0.40955562 Iteration 2 RMS(Cart)= 0.14980623 RMS(Int)= 0.32493848 Iteration 3 RMS(Cart)= 0.15242662 RMS(Int)= 0.24136124 Iteration 4 RMS(Cart)= 0.15330510 RMS(Int)= 0.15845184 Iteration 5 RMS(Cart)= 0.15293624 RMS(Int)= 0.07799052 Iteration 6 RMS(Cart)= 0.11809137 RMS(Int)= 0.01379787 Iteration 7 RMS(Cart)= 0.02334745 RMS(Int)= 0.00037788 Iteration 8 RMS(Cart)= 0.00041438 RMS(Int)= 0.00022179 Iteration 9 RMS(Cart)= 0.00000014 RMS(Int)= 0.00022179 ITry= 8 IFail=0 DXMaxC= 3.15D+00 DCOld= 3.87D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18161994 RMS(Int)= 0.27757092 Iteration 2 RMS(Cart)= 0.15309880 RMS(Int)= 0.19359399 Iteration 3 RMS(Cart)= 0.15465447 RMS(Int)= 0.11073678 Iteration 4 RMS(Cart)= 0.15438809 RMS(Int)= 0.03445109 Iteration 5 RMS(Cart)= 0.05801717 RMS(Int)= 0.00187495 Iteration 6 RMS(Cart)= 0.00254155 RMS(Int)= 0.00012658 Iteration 7 RMS(Cart)= 0.00000277 RMS(Int)= 0.00012655 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012655 ITry= 9 IFail=0 DXMaxC= 2.44D+00 DCOld= 3.15D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05409 -0.00124 0.00212 0.02587 0.00730 2.06139 R2 2.05445 -0.00054 0.00259 0.03393 0.00938 2.06383 R3 2.90668 0.00402 -0.00801 -0.09517 -0.02705 2.87963 R4 2.86554 0.00120 -0.01114 -0.14306 -0.03975 2.82578 R5 2.05239 -0.00102 0.00188 0.02340 0.00656 2.05895 R6 2.05753 -0.00064 0.00351 0.04524 0.01255 2.07008 R7 2.85664 0.00040 -0.01627 -0.21012 -0.05829 2.79835 R8 2.03787 -0.00103 0.00389 0.04904 0.01370 2.05157 R9 2.48601 -0.00018 0.00130 0.01325 0.00395 2.48997 R10 2.03403 -0.00084 0.00184 0.02248 0.00633 2.04036 R11 2.02887 -0.00009 0.00099 0.01220 0.00343 2.03230 R12 2.03758 -0.00122 0.00403 0.05031 0.01409 2.05168 R13 2.48602 -0.00024 0.00117 0.01132 0.00344 2.48945 R14 2.03372 -0.00086 0.00177 0.02169 0.00611 2.03984 R15 2.02901 -0.00009 0.00103 0.01275 0.00358 2.03259 A1 1.86354 0.00060 -0.01360 -0.16362 -0.04647 1.81707 A2 1.90448 -0.00072 0.00210 0.02699 0.00755 1.91203 A3 1.91832 -0.00025 0.00356 0.04507 0.01257 1.93089 A4 1.89859 0.00053 0.00025 0.00051 0.00044 1.89903 A5 1.91504 -0.00159 0.01354 0.16399 0.04636 1.96140 A6 1.96119 0.00139 -0.00633 -0.07859 -0.02194 1.93925 A7 1.90600 0.00096 0.00403 0.05211 0.01443 1.92043 A8 1.90169 -0.00049 0.00140 0.01641 0.00431 1.90600 A9 1.95614 0.00038 -0.00865 -0.11426 -0.03172 1.92442 A10 1.86273 0.00040 -0.01339 -0.16170 -0.04549 1.81725 A11 1.92317 -0.00131 0.01869 0.23464 0.06576 1.98894 A12 1.91163 0.00006 -0.00246 -0.03158 -0.00892 1.90271 A13 2.01262 0.00169 -0.01509 -0.18859 -0.05289 1.95972 A14 2.18601 -0.00137 0.01597 0.19887 0.05565 2.24166 A15 2.08443 -0.00032 -0.00098 -0.01161 -0.00340 2.08102 A16 2.13819 -0.00126 0.01135 0.14011 0.03937 2.17756 A17 2.13089 -0.00075 0.00682 0.08285 0.02339 2.15428 A18 2.01410 0.00201 -0.01817 -0.22296 -0.06276 1.95134 A19 2.00940 0.00150 -0.01788 -0.22472 -0.06288 1.94651 A20 2.18606 -0.00145 0.01625 0.20201 0.05659 2.24265 A21 2.08773 -0.00005 0.00166 0.02278 0.00614 2.09388 A22 2.13827 -0.00128 0.01089 0.13384 0.03758 2.17585 A23 2.13084 -0.00075 0.00712 0.08687 0.02442 2.15526 A24 2.01405 0.00203 -0.01803 -0.22117 -0.06234 1.95171 D1 -1.19480 0.00042 -0.05043 -0.57263 -0.16496 -1.35976 D2 3.05986 -0.00032 -0.03745 -0.41739 -0.12092 2.93894 D3 0.94132 -0.00032 -0.02965 -0.31460 -0.09263 0.84869 D4 0.83214 0.00103 -0.06537 -0.75261 -0.21586 0.61628 D5 -1.19639 0.00029 -0.05239 -0.59736 -0.17182 -1.36821 D6 2.96826 0.00030 -0.04459 -0.49458 -0.14353 2.82473 D7 2.95613 0.00031 -0.05221 -0.59641 -0.17148 2.78465 D8 0.92760 -0.00044 -0.03923 -0.44116 -0.12743 0.80016 D9 -1.19094 -0.00043 -0.03143 -0.33838 -0.09915 -1.29009 D10 -2.41811 -0.00094 -0.21454 -3.04041 -0.82243 3.04264 D11 0.74095 -0.00091 -0.20670 -2.94991 -0.79674 -0.05579 D12 1.82087 -0.00059 -0.20807 -2.96491 -0.80101 1.01986 D13 -1.30325 -0.00056 -0.20024 -2.87441 -0.77532 -2.07857 D14 -0.29371 -0.00109 -0.21363 -3.02749 -0.81899 -1.11270 D15 2.86535 -0.00105 -0.20579 -2.93699 -0.79330 2.07205 D16 0.65364 0.00028 0.24063 3.16274 0.87343 1.52707 D17 -2.48908 0.00029 0.24766 3.22977 0.89358 -1.59550 D18 2.77996 0.00084 0.25304 3.31669 0.91664 -2.58658 D19 -0.36276 0.00085 0.26008 3.38372 0.93679 0.57403 D20 -1.45917 0.00061 0.24631 3.23890 0.89401 -0.56516 D21 1.68130 0.00061 0.25334 3.30593 0.91415 2.59545 D22 -0.02159 -0.00020 -0.00753 -0.10573 -0.02884 -0.05044 D23 3.11931 -0.00008 -0.00894 -0.11365 -0.03184 3.08746 D24 3.13813 -0.00019 0.00068 -0.01030 -0.00121 3.13692 D25 -0.00415 -0.00006 -0.00074 -0.01822 -0.00421 -0.00836 D26 0.01803 -0.00025 0.00505 0.05582 0.01601 0.03404 D27 -3.13074 -0.00004 -0.00310 -0.02399 -0.00810 -3.13884 D28 -3.12473 -0.00025 0.01230 0.12549 0.03760 -3.08713 D29 0.00969 -0.00003 0.00415 0.04568 0.01350 0.02318 Item Value Threshold Converged? Maximum Force 0.004018 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 2.439680 0.001800 NO RMS Displacement 0.648876 0.001200 NO Predicted change in Energy=-5.718619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993973 0.397302 -1.160280 2 1 0 -1.577615 0.759249 -2.101329 3 1 0 -3.054487 0.251787 -1.376825 4 6 0 -1.373959 -0.950766 -0.813331 5 1 0 -1.834641 -1.737940 -1.409360 6 1 0 -1.632255 -1.211247 0.218860 7 6 0 -1.767387 1.391758 -0.066774 8 1 0 -2.256304 1.104270 0.858934 9 6 0 -1.114004 2.534679 -0.121422 10 1 0 -0.593661 2.905370 -0.991827 11 1 0 -1.040566 3.215425 0.707904 12 6 0 0.099973 -0.885141 -0.940037 13 1 0 0.564139 -0.543948 -0.019775 14 6 0 0.845736 -1.160481 -1.990498 15 1 0 0.462333 -1.457766 -2.954761 16 1 0 1.918819 -1.086974 -1.992193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090840 0.000000 3 H 1.092134 1.721503 0.000000 4 C 1.523836 2.150481 2.141923 0.000000 5 H 2.155617 2.604004 2.334115 1.089551 0.000000 6 H 2.149488 3.044523 2.590256 1.095439 1.723214 7 C 1.495340 2.139041 2.161573 2.489890 3.406181 8 H 2.155423 3.056601 2.522388 2.792521 3.660753 9 C 2.534157 2.699465 3.248554 3.562954 4.520328 10 H 2.877439 2.608638 3.639422 3.938338 4.824385 11 H 3.512964 3.770014 4.145494 4.447747 5.445106 12 C 2.465315 2.620481 3.381421 1.480823 2.165701 13 H 2.954766 3.258574 3.945787 2.133414 3.018395 14 C 3.343635 3.093587 4.193189 2.521260 2.802785 15 H 3.562987 3.131276 4.216689 2.866137 2.782598 16 H 4.266743 3.955440 5.186977 3.500094 3.853818 6 7 8 9 10 6 H 0.000000 7 C 2.622115 0.000000 8 H 2.482086 1.085644 0.000000 9 C 3.796885 1.317635 2.076539 0.000000 10 H 4.414859 2.127058 3.071426 1.079710 0.000000 11 H 4.492737 2.110487 2.440861 1.075449 1.784641 12 C 2.109503 3.071464 3.570167 3.720086 3.853802 13 H 2.307896 3.030706 3.382847 3.507769 3.766057 14 C 3.320284 4.128323 4.782365 4.581292 4.427229 15 H 3.810504 4.629461 5.338472 5.143176 4.899509 16 H 4.185012 4.841433 5.510184 5.080765 4.822043 11 12 13 14 15 11 H 0.000000 12 C 4.564119 0.000000 13 H 4.151805 1.085700 0.000000 14 C 5.476136 1.317363 2.084025 0.000000 15 H 6.124748 2.125633 3.075642 1.079435 0.000000 16 H 5.878701 2.110917 2.453665 1.075599 1.784762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552474 0.838051 -0.579074 2 1 0 0.297097 0.256410 -1.465871 3 1 0 0.856704 1.808962 -0.975977 4 6 0 -0.690343 1.026990 0.282195 5 1 0 -1.323157 1.806169 -0.141536 6 1 0 -0.394697 1.424680 1.259140 7 6 0 1.645797 0.170314 0.192167 8 1 0 1.989328 0.774322 1.026303 9 6 0 2.231368 -0.984949 -0.049984 10 1 0 1.960030 -1.656912 -0.850369 11 1 0 3.048257 -1.369184 0.534521 12 6 0 -1.380762 -0.268408 0.477393 13 1 0 -0.986366 -0.804794 1.334999 14 6 0 -2.342020 -0.802705 -0.247834 15 1 0 -2.755714 -0.359827 -1.141084 16 1 0 -2.790572 -1.755574 -0.029305 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4507899 2.0573762 1.7649973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3108457462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987074 0.159365 -0.016261 0.004763 Ang= 18.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723045. 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) = -231.684266495 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004662359 0.010403663 -0.023089164 2 1 0.002375241 -0.001808820 0.004631358 3 1 0.000483590 0.004374546 0.010002912 4 6 -0.017436562 -0.019044248 0.003513679 5 1 0.007242182 0.003370845 -0.004968503 6 1 0.001607987 0.003413391 -0.004541700 7 6 -0.012540049 0.006756684 0.012418344 8 1 0.004037207 0.004278463 -0.002042552 9 6 0.005842599 0.005706246 -0.004858129 10 1 -0.004797513 -0.007610553 -0.002285081 11 1 -0.002397494 -0.006031326 0.004201598 12 6 0.023075857 -0.002212787 0.011777512 13 1 0.004138018 -0.002382173 -0.008704249 14 6 0.000996493 -0.000390727 -0.008513976 15 1 -0.006761809 -0.002234467 0.005871950 16 1 -0.001203387 0.003411263 0.006586000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023089164 RMS 0.008212521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019381738 RMS 0.005902342 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 3.92D-03 DEPred=-5.72D-03 R=-6.85D-01 Trust test=-6.85D-01 RLast= 3.00D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00252 0.00385 0.01316 0.01343 Eigenvalues --- 0.02681 0.02683 0.02760 0.02768 0.03961 Eigenvalues --- 0.04080 0.05327 0.05910 0.08965 0.09286 Eigenvalues --- 0.12667 0.13329 0.16000 0.16000 0.16005 Eigenvalues --- 0.16060 0.16114 0.18453 0.21882 0.22011 Eigenvalues --- 0.23395 0.26233 0.28150 0.28949 0.36039 Eigenvalues --- 0.37213 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37252 0.37259 0.37329 0.49662 Eigenvalues --- 0.53931 1.12475 RFO step: Lambda=-7.20997445D-04 EMin= 2.01863148D-03 Quartic linear search produced a step of -0.64464. Iteration 1 RMS(Cart)= 0.16276844 RMS(Int)= 0.12992238 Iteration 2 RMS(Cart)= 0.15836513 RMS(Int)= 0.04689321 Iteration 3 RMS(Cart)= 0.08568975 RMS(Int)= 0.00297587 Iteration 4 RMS(Cart)= 0.00430874 RMS(Int)= 0.00009866 Iteration 5 RMS(Cart)= 0.00000575 RMS(Int)= 0.00009850 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06139 -0.00369 -0.00470 -0.00181 -0.00651 2.05488 R2 2.06383 -0.00304 -0.00605 -0.00236 -0.00840 2.05543 R3 2.87963 0.01919 0.01744 0.00799 0.02543 2.90506 R4 2.82578 0.00600 0.02563 -0.00082 0.02480 2.85058 R5 2.05895 -0.00278 -0.00423 -0.00154 -0.00577 2.05318 R6 2.07008 -0.00547 -0.00809 -0.00376 -0.01186 2.05822 R7 2.79835 0.01938 0.03758 0.01300 0.05058 2.84893 R8 2.05157 -0.00469 -0.00883 -0.00068 -0.00951 2.04206 R9 2.48997 -0.00743 -0.00255 0.00261 0.00006 2.49003 R10 2.04036 -0.00308 -0.00408 -0.00076 -0.00485 2.03551 R11 2.03230 -0.00074 -0.00221 0.00000 -0.00222 2.03009 R12 2.05168 -0.00636 -0.00909 -0.00164 -0.01072 2.04096 R13 2.48945 -0.00725 -0.00221 0.00274 0.00052 2.48998 R14 2.03984 -0.00223 -0.00394 0.00000 -0.00394 2.03589 R15 2.03259 -0.00098 -0.00231 -0.00020 -0.00251 2.03008 A1 1.81707 0.00420 0.02996 0.00392 0.03389 1.85097 A2 1.91203 -0.00346 -0.00487 0.00056 -0.00435 1.90768 A3 1.93089 -0.00096 -0.00810 0.00289 -0.00520 1.92569 A4 1.89903 0.00181 -0.00028 0.00483 0.00442 1.90344 A5 1.96140 -0.00789 -0.02989 -0.00584 -0.03573 1.92567 A6 1.93925 0.00611 0.01414 -0.00559 0.00849 1.94774 A7 1.92043 -0.00117 -0.00930 -0.00163 -0.01084 1.90959 A8 1.90600 -0.00440 -0.00278 -0.00143 -0.00414 1.90186 A9 1.92442 0.00985 0.02045 0.00427 0.02481 1.94922 A10 1.81725 0.00426 0.02932 -0.00044 0.02881 1.84606 A11 1.98894 -0.00734 -0.04239 0.00024 -0.04215 1.94678 A12 1.90271 -0.00175 0.00575 -0.00143 0.00432 1.90704 A13 1.95972 0.00962 0.03410 0.00440 0.03826 1.99799 A14 2.24166 -0.01086 -0.03588 -0.00401 -0.04012 2.20154 A15 2.08102 0.00128 0.00219 0.00067 0.00263 2.08365 A16 2.17756 -0.00678 -0.02538 -0.00225 -0.02763 2.14993 A17 2.15428 -0.00414 -0.01508 -0.00188 -0.01696 2.13732 A18 1.95134 0.01092 0.04046 0.00414 0.04460 1.99594 A19 1.94651 0.01396 0.04054 0.01118 0.05172 1.99823 A20 2.24265 -0.01236 -0.03648 -0.00614 -0.04261 2.20004 A21 2.09388 -0.00161 -0.00396 -0.00543 -0.00936 2.08451 A22 2.17585 -0.00623 -0.02422 -0.00133 -0.02554 2.15031 A23 2.15526 -0.00431 -0.01574 -0.00209 -0.01782 2.13744 A24 1.95171 0.01058 0.04019 0.00344 0.04363 1.99535 D1 -1.35976 0.00117 0.10634 -0.03166 0.07467 -1.28509 D2 2.93894 -0.00085 0.07795 -0.02947 0.04846 2.98740 D3 0.84869 -0.00199 0.05972 -0.02943 0.03028 0.87897 D4 0.61628 0.00529 0.13915 -0.02416 0.11501 0.73128 D5 -1.36821 0.00327 0.11076 -0.02198 0.08880 -1.27941 D6 2.82473 0.00214 0.09253 -0.02194 0.07062 2.89534 D7 2.78465 0.00068 0.11054 -0.03196 0.07857 2.86322 D8 0.80016 -0.00134 0.08215 -0.02977 0.05236 0.85253 D9 -1.29009 -0.00248 0.06392 -0.02974 0.03418 -1.25591 D10 3.04264 0.00096 0.53017 -0.01618 0.51403 -2.72651 D11 -0.05579 -0.00049 0.51361 -0.04577 0.46773 0.41194 D12 1.01986 0.00123 0.51636 -0.01930 0.49721 1.51708 D13 -2.07857 -0.00022 0.49980 -0.04889 0.45091 -1.62765 D14 -1.11270 0.00007 0.52795 -0.01730 0.51069 -0.60202 D15 2.07205 -0.00137 0.51139 -0.04689 0.46439 2.53644 D16 1.52707 -0.00184 -0.56305 0.04527 -0.51792 1.00916 D17 -1.59550 -0.00130 -0.57604 0.06978 -0.50609 -2.10159 D18 -2.58658 -0.00112 -0.59090 0.04666 -0.54446 -3.13104 D19 0.57403 -0.00057 -0.60389 0.07117 -0.53264 0.04139 D20 -0.56516 -0.00135 -0.57631 0.04531 -0.53110 -1.09626 D21 2.59545 -0.00081 -0.58930 0.06982 -0.51927 2.07618 D22 -0.05044 0.00184 0.01859 0.03358 0.05207 0.00163 D23 3.08746 0.00258 0.02053 0.03613 0.05655 -3.13918 D24 3.13692 0.00016 0.00078 0.00213 0.00302 3.13994 D25 -0.00836 0.00090 0.00271 0.00468 0.00750 -0.00086 D26 0.03404 -0.00305 -0.01032 -0.03030 -0.04040 -0.00637 D27 -3.13884 -0.00151 0.00522 -0.02984 -0.02440 3.11995 D28 -3.08713 -0.00260 -0.02424 -0.00414 -0.02860 -3.11573 D29 0.02318 -0.00106 -0.00870 -0.00368 -0.01260 0.01059 Item Value Threshold Converged? Maximum Force 0.019382 0.000450 NO RMS Force 0.005902 0.000300 NO Maximum Displacement 1.457641 0.001800 NO RMS Displacement 0.392189 0.001200 NO Predicted change in Energy=-2.608669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914449 0.539565 -1.175609 2 1 0 -1.476914 0.981470 -2.067633 3 1 0 -2.982353 0.466747 -1.368847 4 6 0 -1.342939 -0.873500 -0.975870 5 1 0 -1.778485 -1.546204 -1.709522 6 1 0 -1.660233 -1.249637 -0.004208 7 6 0 -1.657527 1.417113 0.024127 8 1 0 -1.685710 0.899036 0.972034 9 6 0 -1.408900 2.710915 0.001591 10 1 0 -1.365011 3.287042 -0.907472 11 1 0 -1.231694 3.279634 0.895585 12 6 0 0.163087 -0.880006 -1.044171 13 1 0 0.646606 -0.233783 -0.326491 14 6 0 0.897590 -1.560826 -1.900418 15 1 0 0.478578 -2.204338 -2.656066 16 1 0 1.970504 -1.507654 -1.909745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087393 0.000000 3 H 1.087686 1.737696 0.000000 4 C 1.537294 2.156573 2.153687 0.000000 5 H 2.157309 2.570666 2.370090 1.086498 0.000000 6 H 2.153613 3.044530 2.560510 1.089165 1.734944 7 C 1.508464 2.144264 2.144466 2.519100 3.435319 8 H 2.189500 3.047946 2.710698 2.655881 3.630227 9 C 2.521139 2.697647 3.064335 3.715886 4.602995 10 H 2.814678 2.583440 3.283706 4.161163 4.916759 11 H 3.501996 3.757973 4.013078 4.556670 5.511286 12 C 2.519646 2.683685 3.436997 1.507588 2.157826 13 H 2.806791 3.002957 3.840129 2.188428 3.084848 14 C 3.583931 3.482743 4.409941 2.519361 2.682915 15 H 3.930310 3.784121 4.557375 2.812848 2.534446 16 H 4.452294 4.255038 5.359255 3.500454 3.754530 6 7 8 9 10 6 H 0.000000 7 C 2.666901 0.000000 8 H 2.360189 1.080614 0.000000 9 C 3.968523 1.317668 2.073956 0.000000 10 H 4.635137 2.109521 3.055809 1.077146 0.000000 11 H 4.637625 2.099943 2.424711 1.074276 1.807994 12 C 2.131347 3.119719 3.263146 4.057028 4.440502 13 H 2.541127 2.856120 2.899853 3.606105 4.096384 14 C 3.199204 4.370425 4.579885 5.213953 5.441244 15 H 3.538123 4.986109 5.241964 5.897917 6.050757 16 H 4.108514 5.045466 5.240678 5.733227 5.926156 11 12 13 14 15 11 H 0.000000 12 C 4.796944 0.000000 13 H 4.167203 1.080027 0.000000 14 C 5.981768 1.317639 2.073954 0.000000 15 H 6.753755 2.109880 3.055853 1.077349 0.000000 16 H 6.406409 2.099980 2.425313 1.074271 1.807818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622211 0.818316 -0.452966 2 1 0 0.468479 0.360785 -1.427367 3 1 0 0.988093 1.824018 -0.647277 4 6 0 -0.723662 0.907529 0.284556 5 1 0 -1.327730 1.693525 -0.160180 6 1 0 -0.543946 1.218280 1.312863 7 6 0 1.638766 0.034733 0.339547 8 1 0 1.561029 0.155257 1.410602 9 6 0 2.570901 -0.753560 -0.156402 10 1 0 2.702305 -0.919083 -1.212612 11 1 0 3.265516 -1.287226 0.465515 12 6 0 -1.447908 -0.414699 0.283848 13 1 0 -0.893157 -1.229277 0.725632 14 6 0 -2.641471 -0.644841 -0.224692 15 1 0 -3.237065 0.116705 -0.700084 16 1 0 -3.096547 -1.617858 -0.210437 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1420031 1.7311576 1.5664664 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2369732155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996432 0.084112 -0.006889 -0.000672 Ang= 9.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996503 -0.082861 0.008901 -0.006107 Ang= -9.59 deg. Keep R1 ints in memory in canonical form, NReq=4722783. 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) = -231.689851827 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001300617 0.006060456 -0.007235834 2 1 -0.000048401 -0.000373026 0.002004794 3 1 -0.000567781 -0.000417356 0.004297713 4 6 -0.002284678 -0.009993431 -0.000635908 5 1 0.004677358 0.000729912 -0.001655909 6 1 0.000434895 0.001629383 -0.000008979 7 6 0.000926181 0.002846544 0.004426464 8 1 -0.001162772 0.002698900 -0.001096126 9 6 0.001137740 0.002451769 -0.001520900 10 1 -0.000060376 -0.004035158 -0.000731257 11 1 -0.001138465 -0.002581098 0.001458743 12 6 0.003533010 0.001606664 0.000012775 13 1 -0.000385319 -0.002169689 -0.001503627 14 6 -0.000562718 -0.001437137 -0.003259639 15 1 -0.002815493 0.001176884 0.002882251 16 1 -0.000382565 0.001806384 0.002565440 ------------------------------------------------------------------- Cartesian Forces: Max 0.009993431 RMS 0.002832515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006728473 RMS 0.002101669 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.67D-03 DEPred=-2.61D-03 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 1.2000D+00 3.7167D+00 Trust test= 6.38D-01 RLast= 1.24D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00255 0.00401 0.01311 0.01326 Eigenvalues --- 0.02681 0.02686 0.02766 0.02793 0.03980 Eigenvalues --- 0.04074 0.05340 0.06000 0.09090 0.09389 Eigenvalues --- 0.12779 0.13347 0.16000 0.16000 0.16011 Eigenvalues --- 0.16066 0.16205 0.18428 0.22014 0.22122 Eigenvalues --- 0.23444 0.26480 0.28153 0.29174 0.36041 Eigenvalues --- 0.37214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37250 0.37268 0.37343 0.49435 Eigenvalues --- 0.53931 1.15422 RFO step: Lambda=-9.00065894D-04 EMin= 1.08301855D-03 Quartic linear search produced a step of 0.11900. Iteration 1 RMS(Cart)= 0.10087627 RMS(Int)= 0.00457112 Iteration 2 RMS(Cart)= 0.00602614 RMS(Int)= 0.00004812 Iteration 3 RMS(Cart)= 0.00002265 RMS(Int)= 0.00004399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05488 -0.00182 0.00009 -0.00054 -0.00045 2.05443 R2 2.05543 -0.00018 0.00012 0.00149 0.00161 2.05704 R3 2.90506 0.00673 -0.00019 0.00136 0.00117 2.90623 R4 2.85058 0.00277 -0.00178 -0.00378 -0.00556 2.84502 R5 2.05318 -0.00121 0.00009 0.00011 0.00020 2.05339 R6 2.05822 -0.00070 0.00008 0.00108 0.00116 2.05938 R7 2.84893 -0.00065 -0.00092 -0.01478 -0.01570 2.83323 R8 2.04206 -0.00223 0.00050 0.00008 0.00058 2.04264 R9 2.49003 -0.00409 0.00048 -0.00117 -0.00069 2.48934 R10 2.03551 -0.00154 0.00018 -0.00034 -0.00016 2.03535 R11 2.03009 -0.00034 0.00014 0.00040 0.00054 2.03063 R12 2.04096 -0.00247 0.00040 0.00013 0.00053 2.04149 R13 2.48998 -0.00432 0.00047 -0.00150 -0.00102 2.48895 R14 2.03589 -0.00163 0.00026 -0.00043 -0.00017 2.03572 R15 2.03008 -0.00031 0.00013 0.00045 0.00058 2.03066 A1 1.85097 0.00200 -0.00150 -0.00171 -0.00321 1.84776 A2 1.90768 -0.00165 0.00038 -0.00161 -0.00123 1.90645 A3 1.92569 -0.00150 0.00088 -0.00345 -0.00257 1.92312 A4 1.90344 -0.00055 0.00058 -0.00170 -0.00113 1.90232 A5 1.92567 -0.00282 0.00127 0.00689 0.00815 1.93382 A6 1.94774 0.00438 -0.00160 0.00137 -0.00023 1.94751 A7 1.90959 0.00180 0.00043 0.00881 0.00924 1.91883 A8 1.90186 -0.00105 0.00002 0.00160 0.00158 1.90344 A9 1.94922 0.00039 -0.00082 -0.01128 -0.01211 1.93712 A10 1.84606 0.00143 -0.00198 0.00160 -0.00040 1.84565 A11 1.94678 -0.00292 0.00281 -0.00040 0.00244 1.94922 A12 1.90704 0.00042 -0.00055 0.00042 -0.00015 1.90689 A13 1.99799 0.00325 -0.00174 -0.00529 -0.00723 1.99075 A14 2.20154 -0.00330 0.00185 0.00648 0.00813 2.20967 A15 2.08365 0.00006 -0.00009 -0.00109 -0.00138 2.08227 A16 2.14993 -0.00297 0.00140 0.00094 0.00233 2.15226 A17 2.13732 -0.00163 0.00076 0.00182 0.00258 2.13989 A18 1.99594 0.00460 -0.00216 -0.00276 -0.00493 1.99100 A19 1.99823 0.00285 -0.00133 -0.00853 -0.00988 1.98836 A20 2.20004 -0.00412 0.00166 0.00314 0.00478 2.20482 A21 2.08451 0.00128 -0.00038 0.00547 0.00507 2.08958 A22 2.15031 -0.00300 0.00143 0.00080 0.00223 2.15254 A23 2.13744 -0.00168 0.00079 0.00163 0.00242 2.13986 A24 1.99535 0.00469 -0.00223 -0.00239 -0.00462 1.99073 D1 -1.28509 0.00142 -0.01075 0.02759 0.01686 -1.26824 D2 2.98740 -0.00069 -0.00862 0.01999 0.01136 2.99876 D3 0.87897 -0.00076 -0.00742 0.02558 0.01815 0.89711 D4 0.73128 0.00260 -0.01200 0.02372 0.01174 0.74302 D5 -1.27941 0.00049 -0.00988 0.01612 0.00624 -1.27316 D6 2.89534 0.00041 -0.00868 0.02171 0.01303 2.90837 D7 2.86322 0.00154 -0.01106 0.03214 0.02110 2.88432 D8 0.85253 -0.00057 -0.00893 0.02454 0.01561 0.86813 D9 -1.25591 -0.00064 -0.00773 0.03014 0.02239 -1.23352 D10 -2.72651 -0.00124 -0.03670 -0.14979 -0.18647 -2.91299 D11 0.41194 -0.00077 -0.03915 -0.11011 -0.14928 0.26266 D12 1.51708 -0.00108 -0.03615 -0.14977 -0.18590 1.33118 D13 -1.62765 -0.00061 -0.03861 -0.11009 -0.14871 -1.77636 D14 -0.60202 -0.00140 -0.03669 -0.15330 -0.18997 -0.79199 D15 2.53644 -0.00093 -0.03914 -0.11362 -0.15278 2.38366 D16 1.00916 -0.00035 0.04231 0.00786 0.05018 1.05933 D17 -2.10159 -0.00068 0.04611 0.00480 0.05091 -2.05068 D18 -3.13104 0.00014 0.04429 0.01083 0.05513 -3.07591 D19 0.04139 -0.00019 0.04810 0.00776 0.05586 0.09726 D20 -1.09626 0.00044 0.04319 0.01281 0.05599 -1.04027 D21 2.07618 0.00010 0.04699 0.00974 0.05672 2.13290 D22 0.00163 -0.00090 0.00276 -0.02987 -0.02713 -0.02550 D23 -3.13918 -0.00087 0.00294 -0.03954 -0.03662 3.10738 D24 3.13994 -0.00040 0.00022 0.01158 0.01181 -3.13143 D25 -0.00086 -0.00038 0.00039 0.00190 0.00231 0.00145 D26 -0.00637 -0.00051 -0.00290 0.00039 -0.00252 -0.00888 D27 3.11995 0.00038 -0.00387 0.00414 0.00027 3.12022 D28 -3.11573 -0.00088 0.00107 -0.00259 -0.00151 -3.11724 D29 0.01059 0.00001 0.00011 0.00116 0.00128 0.01186 Item Value Threshold Converged? Maximum Force 0.006728 0.000450 NO RMS Force 0.002102 0.000300 NO Maximum Displacement 0.470417 0.001800 NO RMS Displacement 0.100884 0.001200 NO Predicted change in Energy=-5.651087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956241 0.505103 -1.162810 2 1 0 -1.542499 0.941182 -2.068660 3 1 0 -3.025879 0.408971 -1.340422 4 6 0 -1.355547 -0.895252 -0.954629 5 1 0 -1.774079 -1.589365 -1.678335 6 1 0 -1.657035 -1.270020 0.023263 7 6 0 -1.688544 1.403324 0.015381 8 1 0 -1.869544 0.938267 0.974209 9 6 0 -1.305292 2.662887 -0.028224 10 1 0 -1.116078 3.192198 -0.946967 11 1 0 -1.161568 3.255384 0.856636 12 6 0 0.141348 -0.853868 -1.028315 13 1 0 0.599508 -0.222924 -0.280607 14 6 0 0.896300 -1.470900 -1.913788 15 1 0 0.499976 -2.095460 -2.696948 16 1 0 1.967321 -1.383952 -1.922499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087158 0.000000 3 H 1.088537 1.736086 0.000000 4 C 1.537911 2.156040 2.154030 0.000000 5 H 2.164658 2.570924 2.382128 1.086606 0.000000 6 H 2.155773 3.046092 2.559762 1.089779 1.735257 7 C 1.505521 2.139656 2.148349 2.516994 3.439793 8 H 2.182200 3.060395 2.640980 2.710425 3.665245 9 C 2.523301 2.680282 3.124487 3.677106 4.585223 10 H 2.823639 2.550901 3.398308 4.094466 4.881721 11 H 3.503386 3.749399 4.050283 4.532780 5.502076 12 C 2.502953 2.672052 3.423960 1.499279 2.152288 13 H 2.800028 3.023321 3.829612 2.174527 3.074853 14 C 3.550430 3.433638 4.387043 2.514393 2.683356 15 H 3.892237 3.713172 4.532548 2.814096 2.542643 16 H 4.420407 4.212653 5.337174 3.495289 3.754981 6 7 8 9 10 6 H 0.000000 7 C 2.673541 0.000000 8 H 2.413709 1.080921 0.000000 9 C 3.948941 1.317301 2.073057 0.000000 10 H 4.598409 2.110426 3.055950 1.077061 0.000000 11 H 4.628097 2.101319 2.425714 1.074564 1.805283 12 C 2.124425 3.087510 3.356418 3.931986 4.237733 13 H 2.506139 2.822671 3.003189 3.466967 3.879475 14 C 3.211236 4.320217 4.668459 5.048817 5.169999 15 H 3.568417 4.938404 5.319353 5.746559 5.799430 16 H 4.115207 4.988951 5.339022 5.538518 5.603584 11 12 13 14 15 11 H 0.000000 12 C 4.704954 0.000000 13 H 4.061199 1.080310 0.000000 14 C 5.852165 1.317096 2.076731 0.000000 15 H 6.634774 2.110568 3.058595 1.077259 0.000000 16 H 6.247958 2.101126 2.432018 1.074579 1.805302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614752 0.841810 -0.483333 2 1 0 0.453483 0.355169 -1.442022 3 1 0 0.967134 1.845445 -0.714537 4 6 0 -0.724699 0.941745 0.265703 5 1 0 -1.353723 1.696184 -0.198907 6 1 0 -0.539730 1.294626 1.280040 7 6 0 1.641709 0.085735 0.316856 8 1 0 1.690936 0.375823 1.356960 9 6 0 2.471394 -0.831439 -0.136684 10 1 0 2.484867 -1.162057 -1.161657 11 1 0 3.202517 -1.310716 0.488169 12 6 0 -1.408742 -0.391165 0.322905 13 1 0 -0.840696 -1.153441 0.836061 14 6 0 -2.575003 -0.693117 -0.209450 15 1 0 -3.179107 0.014800 -0.752036 16 1 0 -3.002149 -1.677240 -0.148047 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5905958 1.8147257 1.6132651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0710992506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.024656 -0.003170 0.000615 Ang= 2.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722796. 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) = -231.690488885 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000615306 0.005849932 -0.009932738 2 1 0.000466467 -0.000616734 0.001647217 3 1 -0.000185463 0.000628109 0.005520224 4 6 -0.004783293 -0.010284866 0.000270786 5 1 0.003852653 0.001769727 -0.001990136 6 1 0.000268265 0.001922326 -0.000327433 7 6 -0.004695425 0.002515266 0.006263437 8 1 0.000492073 0.002398985 -0.001073872 9 6 0.001796769 0.003235411 -0.002348263 10 1 -0.000835322 -0.004341148 -0.000945059 11 1 -0.000549455 -0.003278276 0.001636608 12 6 0.007544290 0.001464930 0.001634780 13 1 0.000697677 -0.002368197 -0.002447672 14 6 0.000536492 -0.001892380 -0.003734283 15 1 -0.003346422 0.000898631 0.002969277 16 1 -0.000644000 0.002098285 0.002857126 ------------------------------------------------------------------- Cartesian Forces: Max 0.010284866 RMS 0.003462844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007327413 RMS 0.002422055 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.37D-04 DEPred=-5.65D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 2.0182D+00 1.3290D+00 Trust test= 1.13D+00 RLast= 4.43D-01 DXMaxT set to 1.33D+00 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00258 0.00320 0.01312 0.01530 Eigenvalues --- 0.02677 0.02697 0.02763 0.02862 0.04014 Eigenvalues --- 0.04218 0.05370 0.05700 0.09144 0.09388 Eigenvalues --- 0.12838 0.13279 0.15853 0.16000 0.16001 Eigenvalues --- 0.16033 0.16102 0.17994 0.21981 0.22159 Eigenvalues --- 0.23296 0.25505 0.28113 0.29862 0.36358 Eigenvalues --- 0.37206 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37255 0.37277 0.37372 0.50082 Eigenvalues --- 0.53938 0.86466 RFO step: Lambda=-9.62186007D-04 EMin= 1.38257933D-03 Quartic linear search produced a step of 0.31627. Iteration 1 RMS(Cart)= 0.07305893 RMS(Int)= 0.00252651 Iteration 2 RMS(Cart)= 0.00347178 RMS(Int)= 0.00002089 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00002028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05443 -0.00144 -0.00014 -0.00129 -0.00143 2.05300 R2 2.05704 -0.00077 0.00051 -0.00058 -0.00008 2.05696 R3 2.90623 0.00733 0.00037 0.00462 0.00499 2.91122 R4 2.84502 0.00241 -0.00176 -0.00187 -0.00363 2.84139 R5 2.05339 -0.00129 0.00006 -0.00156 -0.00150 2.05189 R6 2.05938 -0.00103 0.00037 -0.00016 0.00021 2.05959 R7 2.83323 0.00472 -0.00497 -0.00249 -0.00745 2.82577 R8 2.04264 -0.00207 0.00018 -0.00121 -0.00103 2.04162 R9 2.48934 -0.00402 -0.00022 -0.00002 -0.00024 2.48910 R10 2.03535 -0.00147 -0.00005 -0.00133 -0.00138 2.03397 R11 2.03063 -0.00053 0.00017 -0.00057 -0.00040 2.03023 R12 2.04149 -0.00278 0.00017 -0.00223 -0.00206 2.03943 R13 2.48895 -0.00390 -0.00032 0.00015 -0.00018 2.48877 R14 2.03572 -0.00145 -0.00005 -0.00149 -0.00155 2.03418 R15 2.03066 -0.00050 0.00018 -0.00035 -0.00016 2.03050 A1 1.84776 0.00219 -0.00101 0.00827 0.00726 1.85502 A2 1.90645 -0.00181 -0.00039 0.00038 -0.00001 1.90644 A3 1.92312 -0.00068 -0.00081 0.00255 0.00174 1.92486 A4 1.90232 0.00029 -0.00036 -0.00183 -0.00220 1.90011 A5 1.93382 -0.00399 0.00258 -0.01009 -0.00752 1.92630 A6 1.94751 0.00390 -0.00007 0.00112 0.00104 1.94855 A7 1.91883 -0.00006 0.00292 -0.00075 0.00213 1.92096 A8 1.90344 -0.00196 0.00050 -0.00117 -0.00068 1.90277 A9 1.93712 0.00333 -0.00383 -0.00414 -0.00799 1.92913 A10 1.84565 0.00202 -0.00013 0.00897 0.00884 1.85449 A11 1.94922 -0.00323 0.00077 -0.00698 -0.00622 1.94301 A12 1.90689 -0.00020 -0.00005 0.00484 0.00479 1.91168 A13 1.99075 0.00417 -0.00229 0.00302 0.00065 1.99141 A14 2.20967 -0.00494 0.00257 -0.00483 -0.00234 2.20733 A15 2.08227 0.00079 -0.00044 0.00249 0.00197 2.08424 A16 2.15226 -0.00331 0.00074 -0.00570 -0.00498 2.14728 A17 2.13989 -0.00203 0.00081 -0.00307 -0.00228 2.13762 A18 1.99100 0.00535 -0.00156 0.00887 0.00728 1.99829 A19 1.98836 0.00448 -0.00312 0.00071 -0.00242 1.98594 A20 2.20482 -0.00480 0.00151 -0.00467 -0.00317 2.20166 A21 2.08958 0.00032 0.00160 0.00416 0.00576 2.09534 A22 2.15254 -0.00333 0.00071 -0.00633 -0.00562 2.14692 A23 2.13986 -0.00195 0.00076 -0.00245 -0.00169 2.13817 A24 1.99073 0.00529 -0.00146 0.00880 0.00734 1.99807 D1 -1.26824 0.00092 0.00533 0.01203 0.01737 -1.25087 D2 2.99876 -0.00036 0.00359 0.00234 0.00594 3.00470 D3 0.89711 -0.00092 0.00574 -0.00031 0.00542 0.90253 D4 0.74302 0.00271 0.00371 0.02108 0.02480 0.76782 D5 -1.27316 0.00142 0.00197 0.01139 0.01337 -1.25980 D6 2.90837 0.00086 0.00412 0.00874 0.01285 2.92122 D7 2.88432 0.00045 0.00667 0.00781 0.01449 2.89881 D8 0.86813 -0.00083 0.00494 -0.00187 0.00306 0.87119 D9 -1.23352 -0.00140 0.00708 -0.00453 0.00255 -1.23097 D10 -2.91299 -0.00044 -0.05898 -0.06809 -0.12706 -3.04005 D11 0.26266 -0.00110 -0.04721 -0.09184 -0.13906 0.12360 D12 1.33118 -0.00031 -0.05879 -0.07370 -0.13248 1.19869 D13 -1.77636 -0.00097 -0.04703 -0.09746 -0.14449 -1.92085 D14 -0.79199 -0.00059 -0.06008 -0.06509 -0.12517 -0.91716 D15 2.38366 -0.00124 -0.04832 -0.08884 -0.13717 2.24649 D16 1.05933 -0.00029 0.01587 -0.06486 -0.04902 1.01031 D17 -2.05068 -0.00049 0.01610 -0.07256 -0.05647 -2.10715 D18 -3.07591 -0.00027 0.01744 -0.07383 -0.05637 -3.13229 D19 0.09726 -0.00046 0.01767 -0.08152 -0.06382 0.03343 D20 -1.04027 0.00018 0.01771 -0.06395 -0.04625 -1.08652 D21 2.13290 -0.00002 0.01794 -0.07164 -0.05370 2.07920 D22 -0.02550 0.00002 -0.00858 0.00161 -0.00697 -0.03247 D23 3.10738 0.00077 -0.01158 0.01619 0.00460 3.11198 D24 -3.13143 -0.00072 0.00374 -0.02326 -0.01952 3.13224 D25 0.00145 0.00003 0.00073 -0.00869 -0.00795 -0.00650 D26 -0.00888 -0.00059 -0.00080 0.00608 0.00529 -0.00359 D27 3.12022 0.00014 0.00008 0.00838 0.00847 3.12869 D28 -3.11724 -0.00086 -0.00048 -0.00195 -0.00244 -3.11967 D29 0.01186 -0.00012 0.00040 0.00035 0.00074 0.01261 Item Value Threshold Converged? Maximum Force 0.007327 0.000450 NO RMS Force 0.002422 0.000300 NO Maximum Displacement 0.323493 0.001800 NO RMS Displacement 0.073426 0.001200 NO Predicted change in Energy=-5.877149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992412 0.493981 -1.156272 2 1 0 -1.602951 0.939741 -2.067255 3 1 0 -3.062888 0.370704 -1.310241 4 6 0 -1.354518 -0.894164 -0.957682 5 1 0 -1.752688 -1.594649 -1.685537 6 1 0 -1.637783 -1.278360 0.022119 7 6 0 -1.733089 1.396606 0.017967 8 1 0 -2.006733 0.969273 0.971759 9 6 0 -1.243997 2.618782 -0.026966 10 1 0 -0.944893 3.097683 -0.943308 11 1 0 -1.109012 3.218864 0.853894 12 6 0 0.135395 -0.804414 -1.047842 13 1 0 0.574474 -0.124340 -0.334101 14 6 0 0.901421 -1.442664 -1.908270 15 1 0 0.512501 -2.115956 -2.652679 16 1 0 1.969322 -1.325514 -1.928300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086403 0.000000 3 H 1.088496 1.740198 0.000000 4 C 1.540549 2.157794 2.154696 0.000000 5 H 2.167940 2.567344 2.391669 1.085814 0.000000 6 H 2.157675 3.047403 2.554510 1.089888 1.740498 7 C 1.503601 2.138647 2.141256 2.518498 3.442371 8 H 2.180510 3.065863 2.584816 2.760529 3.701278 9 C 2.519968 2.666610 3.163703 3.635827 4.556602 10 H 2.814590 2.520519 3.472313 4.012835 4.818860 11 H 3.499450 3.737846 4.075921 4.501008 5.480231 12 C 2.495024 2.665168 3.417421 1.495334 2.143824 13 H 2.765355 2.979475 3.798463 2.168523 3.066573 14 C 3.562354 3.460204 4.400192 2.508731 2.667772 15 H 3.914791 3.762332 4.557304 2.802062 2.517580 16 H 4.427406 4.232236 5.346241 3.489424 3.739616 6 7 8 9 10 6 H 0.000000 7 C 2.676666 0.000000 8 H 2.467751 1.080377 0.000000 9 C 3.917294 1.317173 2.073668 0.000000 10 H 4.534523 2.106885 3.053705 1.076332 0.000000 11 H 4.603962 2.099731 2.424965 1.074353 1.808744 12 C 2.124523 3.077607 3.437072 3.829253 4.050223 13 H 2.520463 2.786050 3.092553 3.305433 3.614006 14 C 3.193893 4.325793 4.750723 4.963614 4.995476 15 H 3.532681 4.951072 5.385325 5.691871 5.676969 16 H 4.100922 4.990565 5.430046 5.431203 5.387721 11 12 13 14 15 11 H 0.000000 12 C 4.620813 0.000000 13 H 3.927145 1.079221 0.000000 14 C 5.779380 1.317003 2.079154 0.000000 15 H 6.586779 2.106622 3.057152 1.076441 0.000000 16 H 6.153707 2.100010 2.435137 1.074494 1.808826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624496 0.867797 -0.489728 2 1 0 0.468151 0.389845 -1.452738 3 1 0 0.969167 1.878066 -0.702758 4 6 0 -0.718301 0.947464 0.261166 5 1 0 -1.362272 1.687234 -0.204703 6 1 0 -0.536857 1.297516 1.277236 7 6 0 1.659305 0.117940 0.302548 8 1 0 1.792019 0.482048 1.311025 9 6 0 2.398091 -0.884936 -0.125683 10 1 0 2.308684 -1.298807 -1.115233 11 1 0 3.140182 -1.358801 0.489936 12 6 0 -1.375233 -0.395131 0.304780 13 1 0 -0.771969 -1.160009 0.769271 14 6 0 -2.561596 -0.695643 -0.181771 15 1 0 -3.194055 0.024515 -0.671764 16 1 0 -2.973629 -1.686547 -0.128137 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3859464 1.8639258 1.6335199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5890635198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004921 -0.002887 0.003006 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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) = -231.691321717 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002071912 0.004203746 -0.009107311 2 1 0.000474321 -0.000515206 0.001243254 3 1 0.000078163 0.000830230 0.004336432 4 6 -0.005436278 -0.007944089 0.000302445 5 1 0.002412712 0.001482860 -0.001530179 6 1 0.000309485 0.001614120 -0.000627878 7 6 -0.004102480 0.002264653 0.006007637 8 1 0.000306871 0.002205827 -0.000819523 9 6 0.002519970 0.002123490 -0.001823685 10 1 -0.001744287 -0.003133313 -0.000992025 11 1 -0.000599080 -0.002694797 0.001388337 12 6 0.009094878 0.000574293 0.002040600 13 1 0.001558089 -0.002260194 -0.002120329 14 6 0.000640055 -0.001265770 -0.002691385 15 1 -0.002744245 0.000528465 0.002234437 16 1 -0.000696263 0.001985687 0.002159172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107311 RMS 0.003110146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007699958 RMS 0.002320778 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.33D-04 DEPred=-5.88D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 2.2351D+00 1.0779D+00 Trust test= 1.42D+00 RLast= 3.59D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00243 0.00295 0.01305 0.01548 Eigenvalues --- 0.02682 0.02760 0.02821 0.02945 0.04049 Eigenvalues --- 0.04145 0.05396 0.05443 0.09102 0.09338 Eigenvalues --- 0.12799 0.13393 0.15250 0.16000 0.16006 Eigenvalues --- 0.16032 0.16113 0.17272 0.22033 0.22136 Eigenvalues --- 0.23031 0.24121 0.28283 0.30194 0.36782 Eigenvalues --- 0.37154 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37271 0.37284 0.37420 0.43053 Eigenvalues --- 0.53939 0.59038 RFO step: Lambda=-1.07801906D-03 EMin= 1.47482758D-03 Quartic linear search produced a step of 1.03533. Iteration 1 RMS(Cart)= 0.06836784 RMS(Int)= 0.00202054 Iteration 2 RMS(Cart)= 0.00281451 RMS(Int)= 0.00002870 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00002851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05300 -0.00108 -0.00148 -0.00169 -0.00317 2.04984 R2 2.05696 -0.00078 -0.00008 -0.00087 -0.00095 2.05601 R3 2.91122 0.00686 0.00516 0.01246 0.01762 2.92884 R4 2.84139 0.00277 -0.00376 0.00595 0.00220 2.84359 R5 2.05189 -0.00082 -0.00155 -0.00073 -0.00228 2.04961 R6 2.05959 -0.00121 0.00021 -0.00188 -0.00167 2.05792 R7 2.82577 0.00770 -0.00772 0.01855 0.01083 2.83660 R8 2.04162 -0.00167 -0.00106 -0.00245 -0.00351 2.03810 R9 2.48910 -0.00332 -0.00025 -0.00220 -0.00245 2.48665 R10 2.03397 -0.00103 -0.00142 -0.00125 -0.00268 2.03130 R11 2.03023 -0.00044 -0.00041 -0.00100 -0.00142 2.02882 R12 2.03943 -0.00219 -0.00213 -0.00301 -0.00514 2.03429 R13 2.48877 -0.00335 -0.00018 -0.00266 -0.00285 2.48593 R14 2.03418 -0.00088 -0.00160 -0.00098 -0.00258 2.03160 R15 2.03050 -0.00052 -0.00017 -0.00125 -0.00142 2.02908 A1 1.85502 0.00165 0.00751 0.01212 0.01967 1.87469 A2 1.90644 -0.00137 -0.00001 0.00038 0.00036 1.90679 A3 1.92486 -0.00040 0.00180 0.00004 0.00186 1.92672 A4 1.90011 0.00049 -0.00228 -0.00279 -0.00515 1.89496 A5 1.92630 -0.00323 -0.00778 -0.01143 -0.01925 1.90705 A6 1.94855 0.00280 0.00108 0.00217 0.00319 1.95175 A7 1.92096 -0.00124 0.00220 -0.01069 -0.00856 1.91240 A8 1.90277 -0.00209 -0.00070 -0.00407 -0.00479 1.89798 A9 1.92913 0.00527 -0.00827 0.01662 0.00831 1.93744 A10 1.85449 0.00189 0.00915 0.00840 0.01759 1.87208 A11 1.94301 -0.00295 -0.00644 -0.01014 -0.01659 1.92642 A12 1.91168 -0.00107 0.00496 -0.00050 0.00447 1.91615 A13 1.99141 0.00386 0.00068 0.01039 0.01104 2.00245 A14 2.20733 -0.00453 -0.00242 -0.01298 -0.01543 2.19190 A15 2.08424 0.00067 0.00204 0.00239 0.00441 2.08865 A16 2.14728 -0.00275 -0.00516 -0.01062 -0.01585 2.13143 A17 2.13762 -0.00167 -0.00236 -0.00554 -0.00796 2.12965 A18 1.99829 0.00442 0.00754 0.01623 0.02370 2.02199 A19 1.98594 0.00475 -0.00250 0.01388 0.01134 1.99728 A20 2.20166 -0.00410 -0.00328 -0.01129 -0.01461 2.18704 A21 2.09534 -0.00064 0.00596 -0.00242 0.00349 2.09884 A22 2.14692 -0.00257 -0.00582 -0.00901 -0.01485 2.13207 A23 2.13817 -0.00172 -0.00175 -0.00644 -0.00820 2.12997 A24 1.99807 0.00430 0.00760 0.01550 0.02308 2.02115 D1 -1.25087 0.00033 0.01798 0.02498 0.04297 -1.20790 D2 3.00470 -0.00004 0.00615 0.02323 0.02937 3.03408 D3 0.90253 -0.00066 0.00561 0.01614 0.02175 0.92428 D4 0.76782 0.00182 0.02567 0.03810 0.06377 0.83159 D5 -1.25980 0.00145 0.01384 0.03635 0.05018 -1.20962 D6 2.92122 0.00083 0.01331 0.02925 0.04256 2.96378 D7 2.89881 -0.00009 0.01500 0.02323 0.03824 2.93705 D8 0.87119 -0.00046 0.00317 0.02148 0.02465 0.89584 D9 -1.23097 -0.00107 0.00264 0.01438 0.01702 -1.21395 D10 -3.04005 -0.00026 -0.13155 -0.00392 -0.13549 3.10765 D11 0.12360 -0.00074 -0.14398 0.00717 -0.13682 -0.01323 D12 1.19869 -0.00009 -0.13716 -0.01188 -0.14900 1.04969 D13 -1.92085 -0.00057 -0.14959 -0.00080 -0.15034 -2.07119 D14 -0.91716 -0.00037 -0.12959 -0.00193 -0.13155 -1.04871 D15 2.24649 -0.00085 -0.14202 0.00916 -0.13289 2.11360 D16 1.01031 -0.00008 -0.05075 -0.01377 -0.06454 0.94578 D17 -2.10715 -0.00012 -0.05847 -0.02194 -0.08042 -2.18758 D18 -3.13229 0.00000 -0.05837 -0.02279 -0.08111 3.06979 D19 0.03343 -0.00004 -0.06608 -0.03096 -0.09700 -0.06356 D20 -1.08652 -0.00011 -0.04788 -0.01884 -0.06674 -1.15326 D21 2.07920 -0.00015 -0.05559 -0.02701 -0.08263 1.99657 D22 -0.03247 0.00075 -0.00722 0.02728 0.02006 -0.01240 D23 3.11198 0.00077 0.00476 -0.00430 0.00046 3.11245 D24 3.13224 0.00022 -0.02021 0.03882 0.01861 -3.13234 D25 -0.00650 0.00024 -0.00823 0.00725 -0.00099 -0.00749 D26 -0.00359 -0.00061 0.00548 -0.00200 0.00348 -0.00011 D27 3.12869 -0.00011 0.00877 0.00387 0.01264 3.14132 D28 -3.11967 -0.00072 -0.00252 -0.01083 -0.01335 -3.13302 D29 0.01261 -0.00022 0.00077 -0.00496 -0.00419 0.00841 Item Value Threshold Converged? Maximum Force 0.007700 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.230726 0.001800 NO RMS Displacement 0.068697 0.001200 NO Predicted change in Energy=-9.319390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031297 0.495236 -1.146691 2 1 0 -1.679182 0.958587 -2.062088 3 1 0 -3.102790 0.338751 -1.252273 4 6 0 -1.345461 -0.884050 -0.975499 5 1 0 -1.716134 -1.570202 -1.729267 6 1 0 -1.619071 -1.292775 -0.003896 7 6 0 -1.774853 1.397466 0.029972 8 1 0 -2.128827 1.017732 0.975330 9 6 0 -1.193309 2.576730 -0.021716 10 1 0 -0.833538 2.996680 -0.943481 11 1 0 -1.062436 3.185704 0.852725 12 6 0 0.147231 -0.758441 -1.071868 13 1 0 0.577988 -0.038377 -0.397475 14 6 0 0.915614 -1.436386 -1.896798 15 1 0 0.517314 -2.156889 -2.588186 16 1 0 1.980902 -1.304191 -1.921505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084726 0.000000 3 H 1.087994 1.751188 0.000000 4 C 1.549874 2.165031 2.158715 0.000000 5 H 2.169046 2.550865 2.407164 1.084606 0.000000 6 H 2.161689 3.050968 2.534116 1.089005 1.750227 7 C 1.504765 2.139739 2.128014 2.529953 3.450424 8 H 2.187576 3.071090 2.524249 2.834814 3.765975 9 C 2.510062 2.649072 3.188878 3.593028 4.515100 10 H 2.780853 2.473908 3.508482 3.914480 4.717293 11 H 3.489265 3.719753 4.086466 4.470504 5.450931 12 C 2.514615 2.695274 3.434969 1.501064 2.136179 13 H 2.766666 2.976523 3.797503 2.179204 3.063194 14 C 3.602515 3.534994 4.440055 2.503263 2.640468 15 H 3.950581 3.848059 4.595436 2.773231 2.463784 16 H 4.464977 4.305362 5.384334 3.483696 3.711576 6 7 8 9 10 6 H 0.000000 7 C 2.694960 0.000000 8 H 2.560699 1.078517 0.000000 9 C 3.892899 1.315876 2.073589 0.000000 10 H 4.460864 2.095512 3.045627 1.074915 0.000000 11 H 4.593519 2.093384 2.419157 1.073603 1.820571 12 C 2.132112 3.091341 3.539245 3.744761 3.883211 13 H 2.560369 2.789304 3.213536 3.180797 3.391474 14 C 3.166754 4.356807 4.851849 4.905975 4.860085 15 H 3.462570 4.974154 5.457007 5.649792 5.575762 16 H 4.078868 5.021245 5.538308 5.361563 5.232122 11 12 13 14 15 11 H 0.000000 12 C 4.552322 0.000000 13 H 3.827361 1.076499 0.000000 14 C 5.730295 1.315496 2.077592 0.000000 15 H 6.548189 2.095671 3.048112 1.075074 0.000000 16 H 6.092406 2.093341 2.427575 1.073744 1.820343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653464 0.898225 -0.481060 2 1 0 0.514612 0.455244 -1.461427 3 1 0 1.001260 1.918175 -0.630966 4 6 0 -0.708946 0.944580 0.256366 5 1 0 -1.358177 1.667933 -0.224915 6 1 0 -0.543213 1.287578 1.276571 7 6 0 1.686277 0.131123 0.299433 8 1 0 1.903731 0.532830 1.276440 9 6 0 2.328602 -0.936587 -0.123584 10 1 0 2.149166 -1.364848 -1.093037 11 1 0 3.075652 -1.425080 0.473002 12 6 0 -1.357396 -0.409075 0.274384 13 1 0 -0.739306 -1.193623 0.676005 14 6 0 -2.570370 -0.676905 -0.158620 15 1 0 -3.210614 0.081133 -0.572443 16 1 0 -2.982904 -1.667514 -0.120748 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2606022 1.8922197 1.6386949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6517117810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003415 -0.001870 0.005543 Ang= -0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722971. 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) = -231.692390014 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001525936 -0.000154424 -0.003693338 2 1 0.000067131 -0.000270669 0.000449332 3 1 0.000526455 0.000383870 0.001155304 4 6 -0.003321210 -0.001746651 -0.000414555 5 1 0.000639042 0.000143303 -0.000286481 6 1 0.000330424 0.000699983 -0.000773323 7 6 -0.002902757 0.000744846 0.002826584 8 1 0.000795282 0.000752177 -0.000177225 9 6 0.000480637 0.001774158 -0.000664932 10 1 -0.000255419 -0.000920898 -0.000287436 11 1 0.000435122 -0.000988595 0.000538581 12 6 0.003573205 0.000520725 0.002763217 13 1 0.001428306 -0.000965892 -0.000873243 14 6 0.000652768 -0.000751019 -0.001460467 15 1 -0.000663893 0.000018755 0.000460144 16 1 -0.000259157 0.000760331 0.000437839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693338 RMS 0.001350073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004584710 RMS 0.001047733 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.07D-03 DEPred=-9.32D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 2.2351D+00 1.2526D+00 Trust test= 1.15D+00 RLast= 4.18D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00282 0.00305 0.01312 0.01558 Eigenvalues --- 0.02687 0.02758 0.02912 0.02947 0.04047 Eigenvalues --- 0.04153 0.05309 0.05469 0.09138 0.09370 Eigenvalues --- 0.12735 0.13396 0.14767 0.16000 0.16015 Eigenvalues --- 0.16034 0.16117 0.16661 0.20801 0.22081 Eigenvalues --- 0.22987 0.23750 0.28491 0.30036 0.34203 Eigenvalues --- 0.36936 0.37225 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37280 0.37286 0.37363 0.37505 Eigenvalues --- 0.53939 0.58220 RFO step: Lambda=-3.49459607D-04 EMin= 1.45256424D-03 Quartic linear search produced a step of 0.33842. Iteration 1 RMS(Cart)= 0.05214724 RMS(Int)= 0.00099335 Iteration 2 RMS(Cart)= 0.00148740 RMS(Int)= 0.00006581 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00006581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04984 -0.00047 -0.00107 -0.00037 -0.00144 2.04840 R2 2.05601 -0.00069 -0.00032 -0.00080 -0.00112 2.05489 R3 2.92884 0.00221 0.00596 0.00194 0.00791 2.93674 R4 2.84359 0.00232 0.00074 0.00537 0.00612 2.84971 R5 2.04961 -0.00011 -0.00077 0.00084 0.00007 2.04968 R6 2.05792 -0.00104 -0.00056 -0.00174 -0.00230 2.05562 R7 2.83660 0.00458 0.00366 0.00779 0.01145 2.84805 R8 2.03810 -0.00068 -0.00119 -0.00066 -0.00185 2.03626 R9 2.48665 0.00019 -0.00083 0.00118 0.00035 2.48700 R10 2.03130 -0.00020 -0.00091 0.00030 -0.00061 2.03069 R11 2.02882 -0.00007 -0.00048 0.00017 -0.00031 2.02850 R12 2.03429 -0.00062 -0.00174 -0.00009 -0.00183 2.03246 R13 2.48593 0.00018 -0.00096 0.00107 0.00011 2.48603 R14 2.03160 -0.00006 -0.00087 0.00060 -0.00027 2.03133 R15 2.02908 -0.00017 -0.00048 -0.00010 -0.00058 2.02850 A1 1.87469 0.00042 0.00666 0.00002 0.00669 1.88137 A2 1.90679 -0.00045 0.00012 -0.00158 -0.00146 1.90534 A3 1.92672 -0.00016 0.00063 -0.00159 -0.00096 1.92576 A4 1.89496 0.00019 -0.00174 -0.00098 -0.00274 1.89222 A5 1.90705 -0.00087 -0.00651 0.00252 -0.00401 1.90305 A6 1.95175 0.00086 0.00108 0.00156 0.00263 1.95438 A7 1.91240 -0.00077 -0.00290 -0.00099 -0.00388 1.90853 A8 1.89798 -0.00091 -0.00162 -0.00126 -0.00289 1.89509 A9 1.93744 0.00315 0.00281 0.00962 0.01243 1.94987 A10 1.87208 0.00066 0.00595 -0.00199 0.00396 1.87604 A11 1.92642 -0.00127 -0.00561 -0.00170 -0.00730 1.91911 A12 1.91615 -0.00096 0.00151 -0.00410 -0.00259 1.91357 A13 2.00245 0.00161 0.00374 0.00241 0.00589 2.00834 A14 2.19190 -0.00157 -0.00522 -0.00068 -0.00617 2.18574 A15 2.08865 -0.00003 0.00149 -0.00098 0.00025 2.08890 A16 2.13143 -0.00077 -0.00536 -0.00039 -0.00591 2.12552 A17 2.12965 -0.00042 -0.00270 0.00074 -0.00211 2.12754 A18 2.02199 0.00120 0.00802 0.00017 0.00803 2.03003 A19 1.99728 0.00274 0.00384 0.00834 0.01215 2.00943 A20 2.18704 -0.00180 -0.00494 -0.00366 -0.00863 2.17841 A21 2.09884 -0.00095 0.00118 -0.00478 -0.00362 2.09521 A22 2.13207 -0.00047 -0.00502 0.00159 -0.00344 2.12864 A23 2.12997 -0.00064 -0.00278 -0.00110 -0.00388 2.12609 A24 2.02115 0.00110 0.00781 -0.00050 0.00731 2.02846 D1 -1.20790 -0.00003 0.01454 0.01888 0.03343 -1.17448 D2 3.03408 0.00013 0.00994 0.02255 0.03249 3.06656 D3 0.92428 -0.00006 0.00736 0.02244 0.02980 0.95408 D4 0.83159 0.00033 0.02158 0.01749 0.03907 0.87066 D5 -1.20962 0.00049 0.01698 0.02115 0.03813 -1.17148 D6 2.96378 0.00029 0.01440 0.02104 0.03544 2.99922 D7 2.93705 -0.00009 0.01294 0.02095 0.03390 2.97095 D8 0.89584 0.00007 0.00834 0.02462 0.03296 0.92880 D9 -1.21395 -0.00012 0.00576 0.02451 0.03027 -1.18368 D10 3.10765 0.00020 -0.04585 -0.00363 -0.04946 3.05818 D11 -0.01323 -0.00043 -0.04630 -0.04613 -0.09246 -0.10569 D12 1.04969 0.00031 -0.05043 -0.00424 -0.05463 0.99506 D13 -2.07119 -0.00033 -0.05088 -0.04674 -0.09762 -2.16881 D14 -1.04871 0.00010 -0.04452 -0.00569 -0.05019 -1.09891 D15 2.11360 -0.00053 -0.04497 -0.04819 -0.09319 2.02041 D16 0.94578 0.00004 -0.02184 0.05659 0.03475 0.98053 D17 -2.18758 0.00022 -0.02722 0.07103 0.04383 -2.14374 D18 3.06979 0.00033 -0.02745 0.06066 0.03319 3.10299 D19 -0.06356 0.00050 -0.03283 0.07509 0.04227 -0.02129 D20 -1.15326 -0.00021 -0.02259 0.05469 0.03208 -1.12118 D21 1.99657 -0.00004 -0.02797 0.06912 0.04116 2.03773 D22 -0.01240 0.00024 0.00679 0.00890 0.01566 0.00326 D23 3.11245 0.00111 0.00016 0.04805 0.04818 -3.12256 D24 -3.13234 -0.00044 0.00630 -0.03556 -0.02923 3.12162 D25 -0.00749 0.00043 -0.00033 0.00359 0.00329 -0.00420 D26 -0.00011 -0.00029 0.00118 -0.00888 -0.00769 -0.00780 D27 3.14132 -0.00032 0.00428 -0.01453 -0.01024 3.13109 D28 -3.13302 -0.00012 -0.00452 0.00628 0.00174 -3.13128 D29 0.00841 -0.00015 -0.00142 0.00063 -0.00081 0.00761 Item Value Threshold Converged? Maximum Force 0.004585 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.154594 0.001800 NO RMS Displacement 0.052253 0.001200 NO Predicted change in Energy=-2.570150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063159 0.483523 -1.143944 2 1 0 -1.730189 0.942259 -2.067888 3 1 0 -3.132877 0.306887 -1.227272 4 6 0 -1.351417 -0.886876 -0.969221 5 1 0 -1.699131 -1.572574 -1.734311 6 1 0 -1.633125 -1.303256 -0.004572 7 6 0 -1.806182 1.405553 0.021343 8 1 0 -2.182008 1.058469 0.969700 9 6 0 -1.156503 2.548240 -0.043528 10 1 0 -0.751731 2.917500 -0.967950 11 1 0 -0.989204 3.155749 0.825502 12 6 0 0.147657 -0.750273 -1.043682 13 1 0 0.578612 -0.057798 -0.342596 14 6 0 0.918765 -1.390481 -1.895857 15 1 0 0.519892 -2.082004 -2.615699 16 1 0 1.982748 -1.249344 -1.912742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083965 0.000000 3 H 1.087401 1.754385 0.000000 4 C 1.554058 2.167089 2.159922 0.000000 5 H 2.169926 2.537050 2.417662 1.084642 0.000000 6 H 2.162332 3.051071 2.517303 1.087787 1.751823 7 C 1.508003 2.141332 2.127493 2.538358 3.458760 8 H 2.193668 3.073204 2.509126 2.869436 3.803581 9 C 2.509183 2.646946 3.214182 3.562993 4.487126 10 H 2.770391 2.463499 3.542938 3.851351 4.652488 11 H 3.488967 3.717567 4.114028 4.437910 5.423437 12 C 2.533773 2.727630 3.451549 1.507125 2.136299 13 H 2.813208 3.050789 3.832858 2.192041 3.069126 14 C 3.601268 3.533869 4.443407 2.503197 2.629189 15 H 3.926849 3.809085 4.580093 2.764239 2.441399 16 H 4.468024 4.314290 5.390857 3.484002 3.700344 6 7 8 9 10 6 H 0.000000 7 C 2.714456 0.000000 8 H 2.613088 1.077540 0.000000 9 C 3.881071 1.316063 2.073091 0.000000 10 H 4.418115 2.092021 3.042396 1.074593 0.000000 11 H 4.581090 2.092202 2.417055 1.073438 1.824726 12 C 2.134648 3.098281 3.571077 3.685285 3.777194 13 H 2.560705 2.821541 3.254104 3.145075 3.318626 14 C 3.177532 4.349575 4.880939 4.821968 4.712777 15 H 3.472739 4.952541 5.478861 5.555675 5.415455 16 H 4.088833 5.014494 5.565937 5.269772 5.072731 11 12 13 14 15 11 H 0.000000 12 C 4.476975 0.000000 13 H 3.761567 1.075530 0.000000 14 C 5.631549 1.315552 2.074697 0.000000 15 H 6.446184 2.093635 3.044315 1.074931 0.000000 16 H 5.977902 2.090908 2.420069 1.073435 1.824121 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665334 0.922589 -0.479341 2 1 0 0.523717 0.499051 -1.467035 3 1 0 1.014219 1.945040 -0.603096 4 6 0 -0.700063 0.956093 0.262054 5 1 0 -1.357788 1.665812 -0.227992 6 1 0 -0.534717 1.310578 1.277082 7 6 0 1.702701 0.137851 0.283632 8 1 0 1.962557 0.541804 1.248199 9 6 0 2.267369 -0.976704 -0.129817 10 1 0 2.019887 -1.418894 -1.077430 11 1 0 2.989428 -1.501758 0.466185 12 6 0 -1.347745 -0.404241 0.299787 13 1 0 -0.748845 -1.183335 0.736934 14 6 0 -2.545245 -0.679239 -0.170371 15 1 0 -3.165937 0.073357 -0.621833 16 1 0 -2.956631 -1.669751 -0.126673 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0127214 1.9328039 1.6573556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7065763556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000085 -0.001112 0.003876 Ang= -0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692614026 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000996167 -0.000064094 -0.001475768 2 1 0.000014846 -0.000061217 0.000147659 3 1 0.000484730 0.000041990 -0.000022988 4 6 -0.000886243 -0.000125791 0.000492372 5 1 0.000209072 0.000182743 0.000058478 6 1 0.000031250 0.000129252 -0.000287244 7 6 0.000673087 -0.001407226 0.001374546 8 1 -0.000428006 0.000625491 -0.000083181 9 6 0.001428833 -0.000056244 -0.000220501 10 1 -0.000699227 0.000311215 -0.000146581 11 1 -0.000545007 0.000160569 -0.000018344 12 6 -0.000000839 0.001200881 0.001062531 13 1 0.000479292 -0.000511120 -0.000195846 14 6 0.000192118 -0.000338794 -0.000970075 15 1 0.000015412 -0.000076018 0.000143584 16 1 0.000026848 -0.000011640 0.000141359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475768 RMS 0.000592139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998908 RMS 0.000338454 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -2.24D-04 DEPred=-2.57D-04 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 2.2351D+00 7.2607D-01 Trust test= 8.72D-01 RLast= 2.42D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00287 0.00327 0.01300 0.01677 Eigenvalues --- 0.02681 0.02752 0.02925 0.03475 0.03875 Eigenvalues --- 0.04175 0.05233 0.05464 0.09164 0.09443 Eigenvalues --- 0.12176 0.13372 0.13790 0.16001 0.16015 Eigenvalues --- 0.16020 0.16115 0.16163 0.19555 0.22085 Eigenvalues --- 0.22953 0.23859 0.28207 0.30235 0.32262 Eigenvalues --- 0.36885 0.37223 0.37230 0.37231 0.37231 Eigenvalues --- 0.37235 0.37259 0.37293 0.37339 0.37461 Eigenvalues --- 0.53948 0.58835 RFO step: Lambda=-1.07820428D-04 EMin= 1.53931465D-03 Quartic linear search produced a step of -0.08812. Iteration 1 RMS(Cart)= 0.01796916 RMS(Int)= 0.00015508 Iteration 2 RMS(Cart)= 0.00018073 RMS(Int)= 0.00002251 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04840 -0.00015 0.00013 -0.00094 -0.00082 2.04758 R2 2.05489 -0.00048 0.00010 -0.00175 -0.00165 2.05324 R3 2.93674 -0.00032 -0.00070 0.00096 0.00026 2.93700 R4 2.84971 0.00055 -0.00054 0.00384 0.00330 2.85302 R5 2.04968 -0.00022 -0.00001 -0.00084 -0.00084 2.04884 R6 2.05562 -0.00031 0.00020 -0.00154 -0.00134 2.05428 R7 2.84805 0.00072 -0.00101 0.00532 0.00431 2.85236 R8 2.03626 -0.00013 0.00016 -0.00107 -0.00091 2.03535 R9 2.48700 0.00047 -0.00003 0.00110 0.00106 2.48806 R10 2.03069 -0.00003 0.00005 -0.00043 -0.00038 2.03031 R11 2.02850 -0.00001 0.00003 -0.00024 -0.00021 2.02829 R12 2.03246 -0.00026 0.00016 -0.00149 -0.00133 2.03113 R13 2.48603 0.00079 -0.00001 0.00165 0.00164 2.48767 R14 2.03133 -0.00005 0.00002 -0.00045 -0.00043 2.03090 R15 2.02850 0.00002 0.00005 -0.00018 -0.00013 2.02837 A1 1.88137 -0.00006 -0.00059 0.00373 0.00314 1.88452 A2 1.90534 0.00020 0.00013 0.00045 0.00058 1.90592 A3 1.92576 0.00014 0.00008 0.00035 0.00043 1.92619 A4 1.89222 0.00007 0.00024 -0.00130 -0.00106 1.89116 A5 1.90305 0.00023 0.00035 -0.00164 -0.00129 1.90176 A6 1.95438 -0.00056 -0.00023 -0.00142 -0.00165 1.95272 A7 1.90853 -0.00019 0.00034 -0.00327 -0.00293 1.90559 A8 1.89509 -0.00006 0.00025 0.00056 0.00081 1.89589 A9 1.94987 0.00045 -0.00110 0.00437 0.00327 1.95314 A10 1.87604 0.00010 -0.00035 0.00299 0.00264 1.87868 A11 1.91911 -0.00026 0.00064 -0.00625 -0.00560 1.91351 A12 1.91357 -0.00005 0.00023 0.00164 0.00186 1.91542 A13 2.00834 0.00067 -0.00052 0.00603 0.00547 2.01381 A14 2.18574 -0.00067 0.00054 -0.00582 -0.00531 2.18042 A15 2.08890 0.00001 -0.00002 0.00011 0.00005 2.08895 A16 2.12552 0.00002 0.00052 -0.00228 -0.00185 2.12367 A17 2.12754 -0.00015 0.00019 -0.00205 -0.00196 2.12558 A18 2.03003 0.00014 -0.00071 0.00465 0.00385 2.03388 A19 2.00943 0.00100 -0.00107 0.00918 0.00811 2.01754 A20 2.17841 -0.00076 0.00076 -0.00681 -0.00606 2.17235 A21 2.09521 -0.00024 0.00032 -0.00227 -0.00195 2.09326 A22 2.12864 0.00004 0.00030 -0.00179 -0.00149 2.12714 A23 2.12609 -0.00012 0.00034 -0.00225 -0.00192 2.12417 A24 2.02846 0.00008 -0.00064 0.00406 0.00340 2.03186 D1 -1.17448 0.00000 -0.00295 0.00464 0.00170 -1.17278 D2 3.06656 0.00002 -0.00286 0.00257 -0.00029 3.06627 D3 0.95408 -0.00016 -0.00263 -0.00261 -0.00523 0.94885 D4 0.87066 0.00007 -0.00344 0.00862 0.00518 0.87584 D5 -1.17148 0.00010 -0.00336 0.00655 0.00319 -1.16830 D6 2.99922 -0.00008 -0.00312 0.00137 -0.00176 2.99746 D7 2.97095 0.00005 -0.00299 0.00484 0.00185 2.97279 D8 0.92880 0.00008 -0.00290 0.00276 -0.00014 0.92866 D9 -1.18368 -0.00010 -0.00267 -0.00242 -0.00508 -1.18876 D10 3.05818 -0.00012 0.00436 -0.00021 0.00413 3.06232 D11 -0.10569 0.00035 0.00815 0.01678 0.02494 -0.08074 D12 0.99506 -0.00026 0.00481 -0.00398 0.00083 0.99589 D13 -2.16881 0.00021 0.00860 0.01302 0.02164 -2.14717 D14 -1.09891 -0.00015 0.00442 -0.00037 0.00404 -1.09486 D15 2.02041 0.00032 0.00821 0.01663 0.02486 2.04526 D16 0.98053 0.00023 -0.00306 0.02335 0.02030 1.00082 D17 -2.14374 0.00013 -0.00386 0.01631 0.01244 -2.13131 D18 3.10299 0.00012 -0.00293 0.01781 0.01490 3.11789 D19 -0.02129 0.00002 -0.00373 0.01078 0.00704 -0.01424 D20 -1.12118 0.00004 -0.00283 0.01871 0.01589 -1.10529 D21 2.03773 -0.00005 -0.00363 0.01168 0.00803 2.04577 D22 0.00326 0.00042 -0.00138 0.00785 0.00649 0.00975 D23 -3.12256 -0.00072 -0.00425 -0.01727 -0.02149 3.13913 D24 3.12162 0.00092 0.00258 0.02564 0.02820 -3.13337 D25 -0.00420 -0.00022 -0.00029 0.00052 0.00021 -0.00399 D26 -0.00780 -0.00008 0.00068 -0.00146 -0.00080 -0.00860 D27 3.13109 0.00015 0.00090 0.00654 0.00743 3.13852 D28 -3.13128 -0.00019 -0.00015 -0.00893 -0.00907 -3.14034 D29 0.00761 0.00003 0.00007 -0.00092 -0.00083 0.00677 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.063653 0.001800 NO RMS Displacement 0.017979 0.001200 NO Predicted change in Energy=-5.625443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053863 0.486544 -1.143552 2 1 0 -1.714941 0.946342 -2.064291 3 1 0 -3.122874 0.312271 -1.229494 4 6 0 -1.346792 -0.886229 -0.967291 5 1 0 -1.692509 -1.566510 -1.737473 6 1 0 -1.634154 -1.303871 -0.005658 7 6 0 -1.799101 1.405149 0.027180 8 1 0 -2.175138 1.059660 0.975490 9 6 0 -1.166953 2.557971 -0.042786 10 1 0 -0.785414 2.936665 -0.973021 11 1 0 -1.015579 3.173262 0.823548 12 6 0 0.155523 -0.759314 -1.039707 13 1 0 0.599453 -0.086129 -0.329072 14 6 0 0.916468 -1.398938 -1.902725 15 1 0 0.505669 -2.078082 -2.627292 16 1 0 1.982355 -1.273215 -1.916571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083532 0.000000 3 H 1.086528 1.755337 0.000000 4 C 1.554195 2.167316 2.158615 0.000000 5 H 2.167568 2.534115 2.415326 1.084197 0.000000 6 H 2.162532 3.050894 2.515149 1.087078 1.752589 7 C 1.509751 2.142857 2.127437 2.538497 3.457762 8 H 2.198523 3.076506 2.513712 2.871765 3.806555 9 C 2.507808 2.642749 3.205788 3.570653 4.489935 10 H 2.764260 2.452810 3.523769 3.863897 4.656801 11 H 3.487974 3.713205 4.103772 4.449300 5.429779 12 C 2.538569 2.730873 3.454302 1.509404 2.133932 13 H 2.833976 3.071384 3.850351 2.198944 3.070539 14 C 3.599202 3.528563 4.438216 2.502050 2.619571 15 H 3.915354 3.794104 4.564423 2.758211 2.425999 16 H 4.470500 4.314887 5.389732 3.483405 3.690898 6 7 8 9 10 6 H 0.000000 7 C 2.714235 0.000000 8 H 2.615643 1.077060 0.000000 9 C 3.890177 1.316626 2.073224 0.000000 10 H 4.431512 2.091292 3.041574 1.074392 0.000000 11 H 4.595099 2.091491 2.415569 1.073327 1.826640 12 C 2.137462 3.105431 3.577941 3.707718 3.814456 13 H 2.564467 2.846733 3.273082 3.192713 3.386712 14 C 3.180185 4.354509 4.887418 4.843258 4.749549 15 H 3.471485 4.948847 5.478338 5.565099 5.436102 16 H 4.090436 5.025058 5.575936 5.301622 5.125810 11 12 13 14 15 11 H 0.000000 12 C 4.506479 0.000000 13 H 3.815821 1.074828 0.000000 14 C 5.663072 1.316418 2.073729 0.000000 15 H 6.465223 2.093365 3.042776 1.074704 0.000000 16 H 6.022210 2.090526 2.416970 1.073366 1.825798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663266 0.915144 -0.480087 2 1 0 0.522240 0.484831 -1.464457 3 1 0 1.011175 1.936567 -0.607361 4 6 0 -0.701809 0.951953 0.262030 5 1 0 -1.358847 1.656460 -0.235419 6 1 0 -0.537200 1.313085 1.274071 7 6 0 1.701664 0.135566 0.290196 8 1 0 1.961472 0.539890 1.254084 9 6 0 2.283069 -0.967538 -0.132457 10 1 0 2.053608 -1.394512 -1.091288 11 1 0 3.018383 -1.480798 0.457382 12 6 0 -1.355839 -0.407690 0.305822 13 1 0 -0.774071 -1.188375 0.761157 14 6 0 -2.551164 -0.675288 -0.176409 15 1 0 -3.158868 0.080846 -0.638951 16 1 0 -2.973013 -1.660879 -0.123791 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0631061 1.9177442 1.6513978 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5180199700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 0.000414 -0.000636 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692646746 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254632 -0.000555150 0.000849497 2 1 -0.000054604 0.000096038 0.000032567 3 1 -0.000104072 0.000049835 -0.000269734 4 6 0.000267858 0.000725245 -0.000471988 5 1 -0.000090467 -0.000317401 0.000143159 6 1 0.000025884 -0.000072948 -0.000021824 7 6 0.000166053 0.000265709 -0.000668386 8 1 0.000159885 -0.000256462 0.000064489 9 6 -0.000802918 -0.000131390 -0.000008431 10 1 0.000410641 0.000089617 0.000169279 11 1 0.000315088 0.000108657 -0.000048607 12 6 -0.000578489 -0.000383092 0.000187360 13 1 -0.000001552 0.000250516 0.000078224 14 6 -0.000253211 0.000141491 0.000465467 15 1 0.000223508 0.000024099 -0.000211146 16 1 0.000061764 -0.000034761 -0.000289925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849497 RMS 0.000317607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000562826 RMS 0.000197859 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -3.27D-05 DEPred=-5.63D-05 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 2.2351D+00 2.0696D-01 Trust test= 5.82D-01 RLast= 6.90D-02 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00152 0.00266 0.00318 0.01316 0.01700 Eigenvalues --- 0.02697 0.02763 0.02921 0.03777 0.04132 Eigenvalues --- 0.04709 0.05291 0.05463 0.09183 0.09478 Eigenvalues --- 0.12517 0.13448 0.14755 0.15755 0.16001 Eigenvalues --- 0.16015 0.16049 0.16142 0.19899 0.22094 Eigenvalues --- 0.23000 0.23984 0.28192 0.30209 0.33626 Eigenvalues --- 0.36859 0.37215 0.37229 0.37230 0.37231 Eigenvalues --- 0.37235 0.37239 0.37337 0.37405 0.37444 Eigenvalues --- 0.53947 0.58524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.25275472D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70696 0.29304 Iteration 1 RMS(Cart)= 0.01161655 RMS(Int)= 0.00004732 Iteration 2 RMS(Cart)= 0.00008557 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04758 0.00000 0.00024 0.00007 0.00031 2.04789 R2 2.05324 0.00012 0.00048 -0.00009 0.00039 2.05363 R3 2.93700 -0.00046 -0.00008 -0.00128 -0.00136 2.93565 R4 2.85302 -0.00029 -0.00097 -0.00038 -0.00135 2.85167 R5 2.04884 0.00013 0.00025 0.00017 0.00041 2.04925 R6 2.05428 0.00000 0.00039 -0.00011 0.00028 2.05456 R7 2.85236 -0.00056 -0.00126 -0.00018 -0.00144 2.85092 R8 2.03535 0.00008 0.00027 0.00013 0.00040 2.03574 R9 2.48806 0.00002 -0.00031 -0.00025 -0.00056 2.48750 R10 2.03031 0.00003 0.00011 0.00008 0.00019 2.03050 R11 2.02829 0.00007 0.00006 0.00013 0.00020 2.02849 R12 2.03113 0.00021 0.00039 0.00016 0.00055 2.03168 R13 2.48767 -0.00002 -0.00048 -0.00007 -0.00055 2.48712 R14 2.03090 0.00004 0.00013 0.00009 0.00022 2.03111 R15 2.02837 0.00006 0.00004 0.00016 0.00020 2.02856 A1 1.88452 -0.00012 -0.00092 -0.00066 -0.00158 1.88294 A2 1.90592 0.00011 -0.00017 0.00008 -0.00009 1.90583 A3 1.92619 -0.00010 -0.00013 -0.00104 -0.00117 1.92503 A4 1.89116 0.00010 0.00031 0.00132 0.00163 1.89279 A5 1.90176 0.00021 0.00038 0.00140 0.00178 1.90354 A6 1.95272 -0.00019 0.00048 -0.00105 -0.00057 1.95216 A7 1.90559 0.00030 0.00086 0.00096 0.00182 1.90741 A8 1.89589 0.00018 -0.00024 0.00024 0.00000 1.89590 A9 1.95314 -0.00056 -0.00096 -0.00038 -0.00133 1.95181 A10 1.87868 -0.00020 -0.00077 -0.00102 -0.00180 1.87689 A11 1.91351 0.00023 0.00164 0.00053 0.00217 1.91569 A12 1.91542 0.00006 -0.00054 -0.00036 -0.00090 1.91452 A13 2.01381 -0.00031 -0.00160 -0.00008 -0.00167 2.01214 A14 2.18042 0.00036 0.00156 0.00022 0.00179 2.18221 A15 2.08895 -0.00005 -0.00002 -0.00013 -0.00013 2.08882 A16 2.12367 0.00023 0.00054 0.00109 0.00166 2.12533 A17 2.12558 0.00014 0.00057 0.00030 0.00089 2.12647 A18 2.03388 -0.00037 -0.00113 -0.00140 -0.00250 2.03138 A19 2.01754 -0.00019 -0.00238 0.00118 -0.00121 2.01633 A20 2.17235 0.00021 0.00178 -0.00026 0.00151 2.17386 A21 2.09326 -0.00002 0.00057 -0.00095 -0.00039 2.09287 A22 2.12714 0.00021 0.00044 0.00099 0.00143 2.12857 A23 2.12417 0.00015 0.00056 0.00049 0.00105 2.12522 A24 2.03186 -0.00035 -0.00100 -0.00147 -0.00247 2.02940 D1 -1.17278 -0.00005 -0.00050 0.00403 0.00353 -1.16924 D2 3.06627 -0.00009 0.00008 0.00459 0.00467 3.07094 D3 0.94885 0.00008 0.00153 0.00512 0.00665 0.95550 D4 0.87584 -0.00008 -0.00152 0.00404 0.00252 0.87836 D5 -1.16830 -0.00011 -0.00093 0.00459 0.00366 -1.16464 D6 2.99746 0.00005 0.00051 0.00512 0.00564 3.00310 D7 2.97279 0.00012 -0.00054 0.00600 0.00545 2.97825 D8 0.92866 0.00009 0.00004 0.00655 0.00659 0.93525 D9 -1.18876 0.00025 0.00149 0.00708 0.00857 -1.18019 D10 3.06232 0.00007 -0.00121 0.00370 0.00250 3.06481 D11 -0.08074 -0.00007 -0.00731 0.00573 -0.00159 -0.08233 D12 0.99589 0.00015 -0.00024 0.00427 0.00403 0.99992 D13 -2.14717 0.00001 -0.00634 0.00629 -0.00005 -2.14723 D14 -1.09486 0.00001 -0.00118 0.00236 0.00118 -1.09369 D15 2.04526 -0.00013 -0.00728 0.00438 -0.00290 2.04236 D16 1.00082 -0.00012 -0.00595 0.01432 0.00837 1.00920 D17 -2.13131 0.00002 -0.00365 0.01957 0.01593 -2.11538 D18 3.11789 0.00004 -0.00437 0.01566 0.01129 3.12917 D19 -0.01424 0.00019 -0.00206 0.02090 0.01884 0.00460 D20 -1.10529 -0.00003 -0.00466 0.01452 0.00986 -1.09543 D21 2.04577 0.00012 -0.00235 0.01976 0.01741 2.06318 D22 0.00975 -0.00023 -0.00190 -0.00037 -0.00228 0.00747 D23 3.13913 0.00026 0.00630 -0.00126 0.00503 -3.13902 D24 -3.13337 -0.00037 -0.00826 0.00173 -0.00653 -3.13990 D25 -0.00399 0.00011 -0.00006 0.00084 0.00078 -0.00321 D26 -0.00860 0.00004 0.00023 -0.00236 -0.00213 -0.01073 D27 3.13852 -0.00021 -0.00218 -0.00519 -0.00736 3.13115 D28 -3.14034 0.00019 0.00266 0.00308 0.00574 -3.13461 D29 0.00677 -0.00006 0.00024 0.00026 0.00050 0.00728 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.042106 0.001800 NO RMS Displacement 0.011661 0.001200 NO Predicted change in Energy=-1.300850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056688 0.482551 -1.143492 2 1 0 -1.718383 0.939519 -2.066058 3 1 0 -3.126427 0.311091 -1.228669 4 6 0 -1.351497 -0.890060 -0.964785 5 1 0 -1.695442 -1.572328 -1.734311 6 1 0 -1.641808 -1.307091 -0.003607 7 6 0 -1.796490 1.403754 0.023074 8 1 0 -2.169689 1.059698 0.973262 9 6 0 -1.160240 2.553810 -0.049572 10 1 0 -0.775518 2.929782 -0.979717 11 1 0 -1.001483 3.168764 0.815808 12 6 0 0.150253 -0.762031 -1.030734 13 1 0 0.590349 -0.094536 -0.311951 14 6 0 0.915165 -1.386477 -1.900889 15 1 0 0.509562 -2.055801 -2.637590 16 1 0 1.980487 -1.255070 -1.913483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083697 0.000000 3 H 1.086736 1.754632 0.000000 4 C 1.553477 2.166741 2.159346 0.000000 5 H 2.168431 2.533764 2.418813 1.084416 0.000000 6 H 2.162008 3.050709 2.514634 1.087225 1.751731 7 C 1.509038 2.141515 2.128264 2.536822 3.457698 8 H 2.196933 3.074994 2.514809 2.868278 3.805709 9 C 2.508066 2.642664 3.207172 3.568534 4.488853 10 H 2.767157 2.455662 3.527931 3.863052 4.656680 11 H 3.488274 3.713304 4.106285 4.446017 5.427950 12 C 2.536196 2.731112 3.453607 1.508640 2.134992 13 H 2.833954 3.078377 3.849589 2.197685 3.071127 14 C 3.591494 3.517544 4.434871 2.502095 2.622510 15 H 3.906559 3.776550 4.561541 2.760574 2.431400 16 H 4.462174 4.303620 5.385388 3.483587 3.693942 6 7 8 9 10 6 H 0.000000 7 C 2.715385 0.000000 8 H 2.614310 1.077269 0.000000 9 C 3.891089 1.316328 2.073052 0.000000 10 H 4.433322 2.092065 3.042212 1.074493 0.000000 11 H 4.595077 2.091823 2.416124 1.073431 1.825399 12 C 2.136249 3.096925 3.566066 3.697955 3.806461 13 H 2.558885 2.837978 3.256046 3.185458 3.384968 14 C 3.184979 4.340518 4.874509 4.822918 4.726210 15 H 3.482359 4.936145 5.470189 5.543878 5.408883 16 H 4.095285 5.008508 5.560162 5.276921 5.097105 11 12 13 14 15 11 H 0.000000 12 C 4.493035 0.000000 13 H 3.801959 1.075120 0.000000 14 C 5.639521 1.316128 2.073485 0.000000 15 H 6.442460 2.094022 3.043301 1.074819 0.000000 16 H 5.992619 2.090955 2.417484 1.073470 1.824587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661510 0.917902 -0.481064 2 1 0 0.518636 0.487165 -1.465164 3 1 0 1.012080 1.938291 -0.611069 4 6 0 -0.702122 0.957508 0.262058 5 1 0 -1.361220 1.659946 -0.236066 6 1 0 -0.536539 1.323529 1.272340 7 6 0 1.697506 0.134952 0.287634 8 1 0 1.957019 0.538428 1.252191 9 6 0 2.274331 -0.971008 -0.132895 10 1 0 2.041959 -1.401897 -1.089384 11 1 0 3.005204 -1.488738 0.458743 12 6 0 -1.352246 -0.402860 0.314338 13 1 0 -0.770197 -1.176891 0.781219 14 6 0 -2.539703 -0.682182 -0.179745 15 1 0 -3.146536 0.064448 -0.658841 16 1 0 -2.956065 -1.670151 -0.125920 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0092992 1.9301183 1.6589265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6600302245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001033 0.000007 -0.000116 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692660226 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109815 -0.000103856 -0.000060255 2 1 -0.000005712 -0.000021003 0.000040853 3 1 0.000041889 -0.000009123 -0.000033202 4 6 -0.000043041 -0.000054428 0.000011582 5 1 0.000062509 -0.000032793 0.000049827 6 1 -0.000026724 0.000007884 -0.000032341 7 6 -0.000118065 -0.000107589 0.000074903 8 1 0.000066630 -0.000009439 0.000012207 9 6 -0.000034906 0.000219021 -0.000038630 10 1 0.000069763 -0.000019485 0.000041545 11 1 0.000034994 0.000018424 -0.000002519 12 6 -0.000267444 0.000313108 0.000089930 13 1 -0.000003849 -0.000074953 0.000027870 14 6 0.000064164 -0.000045730 -0.000207826 15 1 0.000034073 -0.000026277 0.000019936 16 1 0.000015904 -0.000053763 0.000006121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313108 RMS 0.000088942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000246185 RMS 0.000063131 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -1.35D-05 DEPred=-1.30D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.2351D+00 1.2528D-01 Trust test= 1.04D+00 RLast= 4.18D-02 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00154 0.00236 0.00324 0.01415 0.01699 Eigenvalues --- 0.02727 0.02822 0.02952 0.03711 0.04131 Eigenvalues --- 0.04746 0.05288 0.05470 0.09186 0.09458 Eigenvalues --- 0.12613 0.13402 0.14786 0.15600 0.16001 Eigenvalues --- 0.16018 0.16035 0.16184 0.20034 0.22081 Eigenvalues --- 0.23104 0.23816 0.28203 0.30529 0.32926 Eigenvalues --- 0.36836 0.37205 0.37225 0.37230 0.37231 Eigenvalues --- 0.37236 0.37238 0.37326 0.37382 0.37502 Eigenvalues --- 0.53944 0.58403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.92893333D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01916 -0.02919 0.01003 Iteration 1 RMS(Cart)= 0.00343462 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04789 -0.00005 0.00001 -0.00012 -0.00011 2.04778 R2 2.05363 -0.00004 0.00002 -0.00012 -0.00010 2.05354 R3 2.93565 -0.00011 -0.00003 -0.00044 -0.00047 2.93517 R4 2.85167 0.00013 -0.00006 0.00050 0.00044 2.85211 R5 2.04925 -0.00003 0.00002 -0.00008 -0.00007 2.04918 R6 2.05456 -0.00002 0.00002 -0.00010 -0.00009 2.05447 R7 2.85092 -0.00014 -0.00007 -0.00034 -0.00041 2.85051 R8 2.03574 -0.00001 0.00002 -0.00003 -0.00001 2.03573 R9 2.48750 0.00022 -0.00002 0.00034 0.00032 2.48782 R10 2.03050 -0.00002 0.00001 -0.00005 -0.00004 2.03045 R11 2.02849 0.00001 0.00001 0.00005 0.00006 2.02855 R12 2.03168 -0.00003 0.00002 -0.00008 -0.00006 2.03163 R13 2.48712 0.00025 -0.00003 0.00041 0.00038 2.48750 R14 2.03111 -0.00001 0.00001 -0.00002 -0.00002 2.03110 R15 2.02856 0.00001 0.00001 0.00004 0.00004 2.02861 A1 1.88294 0.00000 -0.00006 -0.00019 -0.00025 1.88269 A2 1.90583 -0.00002 -0.00001 -0.00007 -0.00008 1.90575 A3 1.92503 -0.00002 -0.00003 -0.00023 -0.00026 1.92477 A4 1.89279 -0.00004 0.00004 -0.00001 0.00003 1.89281 A5 1.90354 0.00000 0.00005 0.00017 0.00022 1.90376 A6 1.95216 0.00007 0.00001 0.00032 0.00033 1.95248 A7 1.90741 0.00011 0.00006 0.00069 0.00076 1.90817 A8 1.89590 0.00003 -0.00001 0.00027 0.00026 1.89616 A9 1.95181 -0.00019 -0.00006 -0.00083 -0.00089 1.95091 A10 1.87689 -0.00004 -0.00006 -0.00020 -0.00026 1.87663 A11 1.91569 0.00000 0.00010 -0.00047 -0.00038 1.91531 A12 1.91452 0.00009 -0.00004 0.00057 0.00054 1.91506 A13 2.01214 0.00001 -0.00009 0.00021 0.00013 2.01227 A14 2.18221 0.00002 0.00009 -0.00001 0.00008 2.18229 A15 2.08882 -0.00003 0.00000 -0.00021 -0.00021 2.08861 A16 2.12533 0.00002 0.00005 0.00019 0.00024 2.12557 A17 2.12647 0.00002 0.00004 0.00013 0.00016 2.12664 A18 2.03138 -0.00004 -0.00009 -0.00030 -0.00039 2.03098 A19 2.01633 0.00003 -0.00010 0.00046 0.00036 2.01669 A20 2.17386 -0.00006 0.00009 -0.00039 -0.00030 2.17356 A21 2.09287 0.00003 0.00001 -0.00004 -0.00003 2.09285 A22 2.12857 0.00002 0.00004 0.00017 0.00021 2.12878 A23 2.12522 0.00002 0.00004 0.00015 0.00019 2.12540 A24 2.02940 -0.00004 -0.00008 -0.00032 -0.00040 2.02900 D1 -1.16924 0.00003 0.00005 -0.00142 -0.00137 -1.17061 D2 3.07094 0.00000 0.00009 -0.00172 -0.00163 3.06932 D3 0.95550 -0.00002 0.00018 -0.00209 -0.00191 0.95359 D4 0.87836 0.00001 0.00000 -0.00170 -0.00170 0.87666 D5 -1.16464 -0.00002 0.00004 -0.00200 -0.00196 -1.16660 D6 3.00310 -0.00004 0.00013 -0.00237 -0.00224 3.00086 D7 2.97825 0.00003 0.00009 -0.00129 -0.00120 2.97705 D8 0.93525 0.00000 0.00013 -0.00159 -0.00146 0.93379 D9 -1.18019 -0.00002 0.00022 -0.00196 -0.00174 -1.18194 D10 3.06481 0.00001 0.00001 0.00551 0.00552 3.07033 D11 -0.08233 0.00000 -0.00028 0.00464 0.00436 -0.07797 D12 0.99992 0.00002 0.00007 0.00578 0.00585 1.00576 D13 -2.14723 0.00000 -0.00022 0.00491 0.00469 -2.14254 D14 -1.09369 0.00002 -0.00002 0.00548 0.00546 -1.08823 D15 2.04236 0.00001 -0.00031 0.00461 0.00430 2.04666 D16 1.00920 0.00003 -0.00004 0.00792 0.00788 1.01707 D17 -2.11538 -0.00001 0.00018 0.00545 0.00563 -2.10975 D18 3.12917 0.00004 0.00007 0.00791 0.00798 3.13715 D19 0.00460 0.00000 0.00029 0.00545 0.00574 0.01033 D20 -1.09543 0.00004 0.00003 0.00774 0.00776 -1.08767 D21 2.06318 0.00000 0.00025 0.00527 0.00552 2.06870 D22 0.00747 -0.00006 -0.00011 -0.00186 -0.00197 0.00550 D23 -3.13902 0.00003 0.00031 0.00117 0.00149 -3.13754 D24 -3.13990 -0.00007 -0.00041 -0.00277 -0.00318 3.14011 D25 -0.00321 0.00001 0.00001 0.00027 0.00028 -0.00292 D26 -0.01073 -0.00001 -0.00003 -0.00012 -0.00015 -0.01088 D27 3.13115 0.00006 -0.00022 0.00241 0.00219 3.13335 D28 -3.13461 -0.00005 0.00020 -0.00269 -0.00249 -3.13710 D29 0.00728 0.00002 0.00002 -0.00016 -0.00015 0.00713 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.012483 0.001800 NO RMS Displacement 0.003435 0.001200 NO Predicted change in Energy=-1.334434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054957 0.482096 -1.143852 2 1 0 -1.714427 0.938200 -2.065959 3 1 0 -3.124629 0.311688 -1.231296 4 6 0 -1.351604 -0.890923 -0.963217 5 1 0 -1.695336 -1.574187 -1.731902 6 1 0 -1.642660 -1.306660 -0.001755 7 6 0 -1.796064 1.404152 0.022633 8 1 0 -2.166647 1.058840 0.973382 9 6 0 -1.162615 2.555918 -0.050494 10 1 0 -0.777867 2.932191 -0.980480 11 1 0 -1.003463 3.170764 0.814927 12 6 0 0.149979 -0.763523 -1.029233 13 1 0 0.591311 -0.101142 -0.306533 14 6 0 0.913952 -1.384937 -1.902682 15 1 0 0.507570 -2.050928 -2.641959 16 1 0 1.979606 -1.255974 -1.914295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083639 0.000000 3 H 1.086684 1.754380 0.000000 4 C 1.553228 2.166419 2.159110 0.000000 5 H 2.168740 2.534570 2.418680 1.084380 0.000000 6 H 2.161949 3.050489 2.515363 1.087180 1.751500 7 C 1.509271 2.141493 2.128591 2.537087 3.458185 8 H 2.197223 3.075167 2.517254 2.866406 3.804410 9 C 2.508474 2.642652 3.206300 3.570643 4.490957 10 H 2.767782 2.455893 3.526646 3.865963 4.659810 11 H 3.488752 3.713397 4.106177 4.447505 5.429511 12 C 2.535044 2.728858 3.452530 1.508423 2.134503 13 H 2.836196 3.080948 3.851470 2.197705 3.070878 14 C 3.588322 3.511694 4.431640 2.501877 2.621709 15 H 3.902189 3.768810 4.556840 2.760492 2.430695 16 H 4.460064 4.299218 5.383054 3.483500 3.693200 6 7 8 9 10 6 H 0.000000 7 C 2.715259 0.000000 8 H 2.611714 1.077263 0.000000 9 C 3.892599 1.316499 2.073075 0.000000 10 H 4.435497 2.092335 3.042323 1.074470 0.000000 11 H 4.595963 2.092096 2.416263 1.073461 1.825183 12 C 2.136414 3.097147 3.563457 3.701287 3.810719 13 H 2.556715 2.841447 3.254239 3.194023 3.395580 14 C 3.186835 4.339359 4.871743 4.824217 4.727611 15 H 3.485413 4.934000 5.467429 5.543306 5.407803 16 H 4.096485 5.008357 5.557738 5.279946 5.100627 11 12 13 14 15 11 H 0.000000 12 C 4.495550 0.000000 13 H 3.808720 1.075090 0.000000 14 C 5.640593 1.316329 2.073625 0.000000 15 H 6.441999 2.094318 3.043500 1.074811 0.000000 16 H 5.995278 2.091262 2.417829 1.073492 1.824373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659632 0.916253 -0.481979 2 1 0 0.515523 0.482660 -1.464579 3 1 0 1.009700 1.936281 -0.615684 4 6 0 -0.702854 0.957761 0.262616 5 1 0 -1.362793 1.659483 -0.235326 6 1 0 -0.536111 1.325120 1.272173 7 6 0 1.697160 0.135488 0.287334 8 1 0 1.954277 0.538586 1.252682 9 6 0 2.277110 -0.969081 -0.133088 10 1 0 2.045375 -1.401465 -1.089033 11 1 0 3.007877 -1.486014 0.459430 12 6 0 -1.352782 -0.402391 0.316653 13 1 0 -0.773642 -1.174498 0.790220 14 6 0 -2.538389 -0.683259 -0.181516 15 1 0 -3.143435 0.061768 -0.665326 16 1 0 -2.956025 -1.670546 -0.124678 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0111689 1.9292115 1.6590662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6535948073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000437 0.000031 -0.000273 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660907 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028680 0.000025615 -0.000034453 2 1 0.000000037 -0.000004689 0.000003643 3 1 -0.000024859 0.000015144 0.000016975 4 6 0.000005830 0.000006918 -0.000034100 5 1 -0.000009877 0.000030062 -0.000006443 6 1 0.000013333 0.000009365 0.000000907 7 6 0.000070933 -0.000019469 0.000018346 8 1 -0.000040698 0.000020919 -0.000009345 9 6 0.000109473 -0.000078793 0.000012911 10 1 -0.000052044 0.000011772 -0.000014808 11 1 -0.000061827 0.000014493 -0.000008193 12 6 0.000041936 -0.000107055 0.000077909 13 1 -0.000006089 0.000039501 -0.000040277 14 6 0.000014900 -0.000036527 0.000048949 15 1 -0.000021939 0.000029050 -0.000008094 16 1 -0.000010429 0.000043695 -0.000023925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109473 RMS 0.000038266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068876 RMS 0.000022892 Search for a local minimum. Step number 13 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 8 9 10 11 12 13 DE= -6.81D-07 DEPred=-1.33D-06 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 2.2351D+00 6.6600D-02 Trust test= 5.10D-01 RLast= 2.22D-02 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00151 0.00233 0.00331 0.01539 0.01699 Eigenvalues --- 0.02721 0.02881 0.03174 0.03983 0.04472 Eigenvalues --- 0.04771 0.05309 0.05471 0.09209 0.09444 Eigenvalues --- 0.12635 0.13401 0.14840 0.15570 0.16001 Eigenvalues --- 0.16026 0.16036 0.16173 0.19956 0.22103 Eigenvalues --- 0.23046 0.23821 0.28197 0.30739 0.32464 Eigenvalues --- 0.36745 0.37204 0.37228 0.37230 0.37232 Eigenvalues --- 0.37238 0.37261 0.37303 0.37374 0.37498 Eigenvalues --- 0.53937 0.58364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.31620922D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67507 0.40773 -0.04882 -0.03397 Iteration 1 RMS(Cart)= 0.00098896 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04778 -0.00001 0.00003 -0.00006 -0.00003 2.04775 R2 2.05354 0.00002 0.00001 0.00001 0.00002 2.05355 R3 2.93517 0.00000 0.00005 -0.00006 -0.00001 2.93517 R4 2.85211 -0.00003 -0.00014 0.00012 -0.00002 2.85209 R5 2.04918 -0.00001 0.00003 -0.00006 -0.00003 2.04915 R6 2.05447 -0.00001 0.00001 -0.00003 -0.00003 2.05445 R7 2.85051 0.00001 0.00016 -0.00012 0.00004 2.85055 R8 2.03573 0.00000 0.00001 -0.00001 0.00000 2.03573 R9 2.48782 -0.00005 -0.00012 0.00013 0.00001 2.48784 R10 2.03045 0.00000 0.00002 -0.00003 -0.00001 2.03045 R11 2.02855 -0.00001 -0.00001 -0.00001 -0.00001 2.02853 R12 2.03163 -0.00001 0.00002 -0.00005 -0.00003 2.03160 R13 2.48750 -0.00004 -0.00011 0.00014 0.00003 2.48753 R14 2.03110 0.00000 0.00001 -0.00002 -0.00001 2.03109 R15 2.02861 0.00000 0.00000 -0.00001 -0.00001 2.02859 A1 1.88269 0.00000 0.00006 0.00004 0.00009 1.88278 A2 1.90575 0.00000 0.00004 -0.00007 -0.00003 1.90572 A3 1.92477 0.00001 0.00000 0.00006 0.00006 1.92483 A4 1.89281 0.00003 0.00009 0.00001 0.00010 1.89291 A5 1.90376 -0.00001 0.00003 -0.00014 -0.00011 1.90365 A6 1.95248 -0.00004 -0.00021 0.00011 -0.00010 1.95238 A7 1.90817 -0.00002 -0.00020 0.00005 -0.00014 1.90803 A8 1.89616 0.00000 -0.00006 0.00005 -0.00001 1.89615 A9 1.95091 0.00000 0.00029 -0.00035 -0.00006 1.95085 A10 1.87663 0.00001 0.00002 0.00011 0.00013 1.87676 A11 1.91531 0.00002 0.00011 -0.00003 0.00008 1.91540 A12 1.91506 -0.00001 -0.00019 0.00019 0.00000 1.91506 A13 2.01227 0.00001 0.00001 0.00005 0.00005 2.01233 A14 2.18229 -0.00003 -0.00006 -0.00005 -0.00011 2.18218 A15 2.08861 0.00001 0.00006 0.00000 0.00006 2.08866 A16 2.12557 -0.00001 0.00000 -0.00006 -0.00007 2.12550 A17 2.12664 -0.00001 -0.00005 0.00001 -0.00004 2.12660 A18 2.03098 0.00002 0.00005 0.00005 0.00010 2.03109 A19 2.01669 0.00000 0.00006 -0.00001 0.00005 2.01674 A20 2.17356 -0.00001 0.00002 -0.00010 -0.00008 2.17348 A21 2.09285 0.00000 -0.00009 0.00010 0.00001 2.09285 A22 2.12878 -0.00002 0.00000 -0.00011 -0.00011 2.12868 A23 2.12540 0.00000 -0.00004 0.00004 0.00000 2.12541 A24 2.02900 0.00002 0.00004 0.00006 0.00010 2.02910 D1 -1.17061 -0.00001 0.00079 -0.00067 0.00012 -1.17049 D2 3.06932 -0.00001 0.00091 -0.00085 0.00005 3.06937 D3 0.95359 0.00000 0.00099 -0.00090 0.00009 0.95368 D4 0.87666 0.00001 0.00094 -0.00066 0.00027 0.87693 D5 -1.16660 0.00001 0.00105 -0.00085 0.00020 -1.16640 D6 3.00086 0.00002 0.00114 -0.00089 0.00024 3.00110 D7 2.97705 0.00000 0.00090 -0.00077 0.00014 2.97719 D8 0.93379 0.00000 0.00102 -0.00095 0.00007 0.93385 D9 -1.18194 0.00001 0.00110 -0.00100 0.00011 -1.18183 D10 3.07033 -0.00002 -0.00145 -0.00055 -0.00199 3.06834 D11 -0.07797 0.00001 -0.00070 -0.00047 -0.00117 -0.07914 D12 1.00576 -0.00002 -0.00154 -0.00054 -0.00207 1.00369 D13 -2.14254 0.00001 -0.00079 -0.00046 -0.00125 -2.14379 D14 -1.08823 -0.00003 -0.00154 -0.00052 -0.00206 -1.09029 D15 2.04666 0.00000 -0.00079 -0.00044 -0.00124 2.04542 D16 1.01707 -0.00002 -0.00118 0.00005 -0.00112 1.01595 D17 -2.10975 0.00002 -0.00009 0.00089 0.00080 -2.10895 D18 3.13715 -0.00003 -0.00115 -0.00013 -0.00129 3.13587 D19 0.01033 0.00001 -0.00006 0.00071 0.00064 0.01097 D20 -1.08767 -0.00002 -0.00117 0.00009 -0.00108 -1.08874 D21 2.06870 0.00003 -0.00008 0.00093 0.00085 2.06955 D22 0.00550 0.00003 0.00067 -0.00028 0.00039 0.00589 D23 -3.13754 -0.00007 -0.00080 -0.00063 -0.00142 -3.13896 D24 3.14011 0.00006 0.00145 -0.00020 0.00125 3.14136 D25 -0.00292 -0.00004 -0.00002 -0.00055 -0.00057 -0.00349 D26 -0.01088 0.00000 -0.00015 -0.00038 -0.00053 -0.01141 D27 3.13335 -0.00007 -0.00107 -0.00081 -0.00188 3.13147 D28 -3.13710 0.00005 0.00098 0.00050 0.00148 -3.13562 D29 0.00713 -0.00002 0.00006 0.00007 0.00013 0.00726 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003663 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-3.360531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055025 0.481833 -1.143813 2 1 0 -1.714394 0.937766 -2.065951 3 1 0 -3.124730 0.311541 -1.231181 4 6 0 -1.351706 -0.891166 -0.962919 5 1 0 -1.695371 -1.574377 -1.731656 6 1 0 -1.642891 -1.306775 -0.001456 7 6 0 -1.796121 1.403946 0.022609 8 1 0 -2.168484 1.059699 0.973046 9 6 0 -1.161424 2.555034 -0.050476 10 1 0 -0.775929 2.930669 -0.980406 11 1 0 -1.003425 3.170612 0.814626 12 6 0 0.149902 -0.763685 -1.028708 13 1 0 0.591020 -0.100394 -0.306732 14 6 0 0.913892 -1.384523 -1.902572 15 1 0 0.507461 -2.050338 -2.641973 16 1 0 1.979373 -1.254269 -1.915153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083625 0.000000 3 H 1.086694 1.754437 0.000000 4 C 1.553224 2.166383 2.159186 0.000000 5 H 2.168619 2.534360 2.418725 1.084361 0.000000 6 H 2.161932 3.050445 2.515356 1.087166 1.751558 7 C 1.509259 2.141515 2.128507 2.536988 3.458034 8 H 2.197247 3.075153 2.516498 2.867222 3.804944 9 C 2.508400 2.642626 3.206540 3.570022 4.490379 10 H 2.767595 2.455765 3.526980 3.865002 4.658882 11 H 3.488679 3.713327 4.106039 4.447359 5.429296 12 C 2.535008 2.728810 3.452582 1.508445 2.134570 13 H 2.835709 3.080188 3.851117 2.197745 3.070931 14 C 3.587961 3.511069 4.431464 2.501856 2.621738 15 H 3.901628 3.767918 4.556492 2.760327 2.430573 16 H 4.459302 4.297868 5.382513 3.483486 3.693221 6 7 8 9 10 6 H 0.000000 7 C 2.715155 0.000000 8 H 2.612681 1.077261 0.000000 9 C 3.892015 1.316506 2.073113 0.000000 10 H 4.434624 2.092298 3.042320 1.074465 0.000000 11 H 4.595856 2.092072 2.416280 1.073453 1.825231 12 C 2.136422 3.096917 3.564640 3.700055 3.808903 13 H 2.557129 2.840766 3.255536 3.191869 3.392599 14 C 3.187072 4.338900 4.872827 4.822583 4.725121 15 H 3.485575 4.933413 5.468215 5.541704 5.405397 16 H 4.097046 5.007532 5.558854 5.277538 5.096974 11 12 13 14 15 11 H 0.000000 12 C 4.495190 0.000000 13 H 3.807779 1.075076 0.000000 14 C 5.639905 1.316344 2.073629 0.000000 15 H 6.441208 2.094266 3.043454 1.074806 0.000000 16 H 5.994025 2.091272 2.417843 1.073486 1.824422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659575 0.916331 -0.482268 2 1 0 0.515163 0.482536 -1.464720 3 1 0 1.009800 1.936286 -0.616196 4 6 0 -0.702711 0.958035 0.262677 5 1 0 -1.362683 1.659596 -0.235408 6 1 0 -0.535694 1.325648 1.272081 7 6 0 1.697168 0.135661 0.287030 8 1 0 1.955981 0.540008 1.251400 9 6 0 2.275915 -0.969773 -0.132796 10 1 0 2.043228 -1.402690 -1.088262 11 1 0 3.007742 -1.485931 0.459075 12 6 0 -1.352541 -0.402166 0.317243 13 1 0 -0.772824 -1.174385 0.789890 14 6 0 -2.537910 -0.683358 -0.181348 15 1 0 -3.142861 0.061557 -0.665440 16 1 0 -2.954823 -1.671008 -0.125649 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080902 1.9301058 1.6595525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6628669249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\react_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 -0.000044 0.000038 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661207 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006987 0.000010311 0.000006189 2 1 0.000000817 0.000001831 -0.000001128 3 1 -0.000009766 0.000007389 0.000005736 4 6 0.000011556 -0.000032222 0.000011195 5 1 0.000001455 0.000002151 -0.000003008 6 1 -0.000005407 -0.000000282 0.000001580 7 6 0.000025533 0.000034083 -0.000006138 8 1 -0.000005003 0.000003578 -0.000005157 9 6 -0.000020215 -0.000029965 0.000003421 10 1 -0.000005236 -0.000002287 -0.000004119 11 1 0.000000840 -0.000006043 0.000001886 12 6 0.000024253 -0.000001184 -0.000059578 13 1 -0.000002757 -0.000009242 0.000011282 14 6 -0.000015946 0.000030474 0.000020562 15 1 -0.000006011 -0.000005102 0.000009131 16 1 -0.000001100 -0.000003490 0.000008144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059578 RMS 0.000015303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000048821 RMS 0.000009738 Search for a local minimum. Step number 14 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 8 9 10 11 12 13 14 DE= -3.00D-07 DEPred=-3.36D-07 R= 8.93D-01 Trust test= 8.93D-01 RLast= 5.77D-03 DXMaxT set to 1.33D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00157 0.00230 0.00336 0.01635 0.01741 Eigenvalues --- 0.02716 0.02939 0.03479 0.04016 0.04562 Eigenvalues --- 0.04745 0.05296 0.05446 0.09182 0.09464 Eigenvalues --- 0.12646 0.13373 0.14814 0.15670 0.15987 Eigenvalues --- 0.16001 0.16036 0.16156 0.20032 0.22085 Eigenvalues --- 0.22751 0.23811 0.28285 0.30723 0.32533 Eigenvalues --- 0.36731 0.37203 0.37221 0.37228 0.37230 Eigenvalues --- 0.37232 0.37241 0.37302 0.37379 0.37477 Eigenvalues --- 0.53945 0.59731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.20531352D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68503 0.20929 0.12743 -0.01032 -0.01144 Iteration 1 RMS(Cart)= 0.00045707 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04775 0.00000 0.00002 -0.00001 0.00001 2.04776 R2 2.05355 0.00001 -0.00001 0.00003 0.00002 2.05358 R3 2.93517 0.00002 0.00003 0.00003 0.00005 2.93522 R4 2.85209 -0.00001 -0.00003 0.00000 -0.00003 2.85206 R5 2.04915 0.00000 0.00002 -0.00001 0.00001 2.04915 R6 2.05445 0.00000 0.00001 0.00000 0.00001 2.05446 R7 2.85055 0.00000 0.00005 -0.00005 0.00000 2.85055 R8 2.03573 0.00000 0.00000 -0.00001 -0.00001 2.03572 R9 2.48784 -0.00005 -0.00004 -0.00004 -0.00008 2.48776 R10 2.03045 0.00000 0.00001 0.00000 0.00000 2.03045 R11 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R12 2.03160 0.00000 0.00001 -0.00001 0.00000 2.03160 R13 2.48753 -0.00005 -0.00004 -0.00004 -0.00008 2.48745 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A2 1.90572 0.00000 0.00002 -0.00004 -0.00001 1.90571 A3 1.92483 0.00000 -0.00001 -0.00001 -0.00003 1.92480 A4 1.89291 0.00001 -0.00001 0.00006 0.00005 1.89296 A5 1.90365 -0.00001 0.00004 -0.00009 -0.00006 1.90359 A6 1.95238 0.00001 -0.00003 0.00007 0.00004 1.95242 A7 1.90803 0.00000 -0.00003 0.00001 -0.00002 1.90801 A8 1.89615 0.00000 -0.00002 0.00000 -0.00001 1.89614 A9 1.95085 -0.00001 0.00012 -0.00015 -0.00002 1.95083 A10 1.87676 0.00000 -0.00002 0.00004 0.00002 1.87678 A11 1.91540 0.00000 0.00000 0.00002 0.00001 1.91541 A12 1.91506 0.00001 -0.00006 0.00008 0.00002 1.91508 A13 2.01233 0.00000 0.00000 -0.00001 -0.00001 2.01231 A14 2.18218 0.00000 0.00000 0.00000 0.00000 2.18218 A15 2.08866 0.00000 0.00000 0.00001 0.00001 2.08868 A16 2.12550 0.00000 0.00001 -0.00003 -0.00002 2.12548 A17 2.12660 0.00000 -0.00001 0.00000 -0.00001 2.12659 A18 2.03109 0.00001 0.00000 0.00003 0.00003 2.03112 A19 2.01674 -0.00001 0.00001 -0.00006 -0.00005 2.01669 A20 2.17348 0.00001 0.00002 0.00002 0.00004 2.17352 A21 2.09285 0.00000 -0.00003 0.00004 0.00001 2.09286 A22 2.12868 -0.00001 0.00003 -0.00006 -0.00004 2.12864 A23 2.12541 0.00000 -0.00002 0.00003 0.00001 2.12541 A24 2.02910 0.00001 -0.00001 0.00004 0.00003 2.02913 D1 -1.17049 0.00000 0.00020 0.00040 0.00060 -1.16988 D2 3.06937 0.00000 0.00025 0.00034 0.00060 3.06997 D3 0.95368 0.00000 0.00026 0.00034 0.00059 0.95428 D4 0.87693 0.00000 0.00021 0.00043 0.00064 0.87757 D5 -1.16640 0.00000 0.00026 0.00037 0.00063 -1.16577 D6 3.00110 0.00000 0.00026 0.00036 0.00063 3.00173 D7 2.97719 0.00000 0.00022 0.00040 0.00062 2.97781 D8 0.93385 0.00000 0.00028 0.00034 0.00062 0.93447 D9 -1.18183 0.00000 0.00028 0.00033 0.00061 -1.18122 D10 3.06834 0.00000 0.00015 0.00006 0.00021 3.06855 D11 -0.07914 0.00000 0.00016 0.00016 0.00032 -0.07882 D12 1.00369 0.00000 0.00013 0.00012 0.00025 1.00394 D13 -2.14379 0.00001 0.00015 0.00021 0.00036 -2.14343 D14 -1.09029 0.00000 0.00014 0.00006 0.00020 -1.09009 D15 2.04542 0.00000 0.00016 0.00015 0.00031 2.04573 D16 1.01595 0.00000 -0.00006 0.00013 0.00007 1.01602 D17 -2.10895 -0.00001 -0.00036 0.00006 -0.00030 -2.10924 D18 3.13587 0.00000 -0.00002 0.00006 0.00004 3.13591 D19 0.01097 -0.00001 -0.00032 -0.00001 -0.00033 0.01065 D20 -1.08874 0.00001 -0.00008 0.00017 0.00009 -1.08866 D21 2.06955 0.00000 -0.00038 0.00010 -0.00028 2.06927 D22 0.00589 0.00000 0.00011 -0.00004 0.00007 0.00596 D23 -3.13896 0.00000 0.00015 -0.00015 0.00000 -3.13896 D24 3.14136 0.00000 0.00012 0.00006 0.00019 3.14154 D25 -0.00349 0.00000 0.00017 -0.00006 0.00011 -0.00338 D26 -0.01141 0.00000 0.00013 -0.00006 0.00006 -0.01134 D27 3.13147 0.00001 0.00028 0.00002 0.00030 3.13177 D28 -3.13562 -0.00001 -0.00018 -0.00014 -0.00032 -3.13594 D29 0.00726 0.00000 -0.00002 -0.00006 -0.00008 0.00718 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001587 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-2.254672D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5093 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0735 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8753 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1897 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2845 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4559 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.071 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8633 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.322 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6415 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.7758 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5304 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.7441 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.7249 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.2978 -DE/DX = 0.0 ! ! A14 A(1,7,9) 125.0297 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6716 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.7821 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8449 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3727 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.5505 -DE/DX = 0.0 ! ! A20 A(4,12,14) 124.531 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9117 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9643 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7769 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2588 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -67.0639 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 175.8618 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 54.6421 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 50.2445 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -66.8297 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 171.9505 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 170.5802 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 53.5059 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -67.7139 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 175.8029 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -4.5343 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 57.5071 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -122.8301 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -62.4688 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 117.194 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 58.2096 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -120.8337 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 179.672 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 0.6287 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -62.3805 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 118.5762 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) 0.3373 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) -179.8492 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9865 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.2 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) -0.6537 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) 179.42 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.6579 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.4158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055025 0.481833 -1.143813 2 1 0 -1.714394 0.937766 -2.065951 3 1 0 -3.124730 0.311541 -1.231181 4 6 0 -1.351706 -0.891166 -0.962919 5 1 0 -1.695371 -1.574377 -1.731656 6 1 0 -1.642891 -1.306775 -0.001456 7 6 0 -1.796121 1.403946 0.022609 8 1 0 -2.168484 1.059699 0.973046 9 6 0 -1.161424 2.555034 -0.050476 10 1 0 -0.775929 2.930669 -0.980406 11 1 0 -1.003425 3.170612 0.814626 12 6 0 0.149902 -0.763685 -1.028708 13 1 0 0.591020 -0.100394 -0.306732 14 6 0 0.913892 -1.384523 -1.902572 15 1 0 0.507461 -2.050338 -2.641973 16 1 0 1.979373 -1.254269 -1.915153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083625 0.000000 3 H 1.086694 1.754437 0.000000 4 C 1.553224 2.166383 2.159186 0.000000 5 H 2.168619 2.534360 2.418725 1.084361 0.000000 6 H 2.161932 3.050445 2.515356 1.087166 1.751558 7 C 1.509259 2.141515 2.128507 2.536988 3.458034 8 H 2.197247 3.075153 2.516498 2.867222 3.804944 9 C 2.508400 2.642626 3.206540 3.570022 4.490379 10 H 2.767595 2.455765 3.526980 3.865002 4.658882 11 H 3.488679 3.713327 4.106039 4.447359 5.429296 12 C 2.535008 2.728810 3.452582 1.508445 2.134570 13 H 2.835709 3.080188 3.851117 2.197745 3.070931 14 C 3.587961 3.511069 4.431464 2.501856 2.621738 15 H 3.901628 3.767918 4.556492 2.760327 2.430573 16 H 4.459302 4.297868 5.382513 3.483486 3.693221 6 7 8 9 10 6 H 0.000000 7 C 2.715155 0.000000 8 H 2.612681 1.077261 0.000000 9 C 3.892015 1.316506 2.073113 0.000000 10 H 4.434624 2.092298 3.042320 1.074465 0.000000 11 H 4.595856 2.092072 2.416280 1.073453 1.825231 12 C 2.136422 3.096917 3.564640 3.700055 3.808903 13 H 2.557129 2.840766 3.255536 3.191869 3.392599 14 C 3.187072 4.338900 4.872827 4.822583 4.725121 15 H 3.485575 4.933413 5.468215 5.541704 5.405397 16 H 4.097046 5.007532 5.558854 5.277538 5.096974 11 12 13 14 15 11 H 0.000000 12 C 4.495190 0.000000 13 H 3.807779 1.075076 0.000000 14 C 5.639905 1.316344 2.073629 0.000000 15 H 6.441208 2.094266 3.043454 1.074806 0.000000 16 H 5.994025 2.091272 2.417843 1.073486 1.824422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659575 0.916331 -0.482268 2 1 0 0.515163 0.482536 -1.464720 3 1 0 1.009800 1.936286 -0.616196 4 6 0 -0.702711 0.958035 0.262677 5 1 0 -1.362683 1.659596 -0.235408 6 1 0 -0.535694 1.325648 1.272081 7 6 0 1.697168 0.135661 0.287030 8 1 0 1.955981 0.540008 1.251400 9 6 0 2.275915 -0.969773 -0.132796 10 1 0 2.043228 -1.402690 -1.088262 11 1 0 3.007742 -1.485931 0.459075 12 6 0 -1.352541 -0.402166 0.317243 13 1 0 -0.772824 -1.174385 0.789890 14 6 0 -2.537910 -0.683358 -0.181348 15 1 0 -3.142861 0.061557 -0.665440 16 1 0 -2.954823 -1.671008 -0.125649 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080902 1.9301058 1.6595525 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17354 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04992 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74786 -0.65285 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18421 0.19628 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35806 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50526 0.52538 Alpha virt. eigenvalues -- 0.59831 0.60600 0.86679 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11571 1.11995 1.14072 Alpha virt. eigenvalues -- 1.17222 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34970 1.38374 1.40007 1.40318 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53749 1.59655 1.63874 1.66024 Alpha virt. eigenvalues -- 1.73921 1.77062 2.01318 2.08152 2.33010 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455971 0.388729 0.386853 0.248840 -0.037508 -0.048720 2 H 0.388729 0.489405 -0.021921 -0.041344 -0.000743 0.003158 3 H 0.386853 -0.021921 0.503810 -0.044843 -0.002194 -0.000456 4 C 0.248840 -0.041344 -0.044843 5.462662 0.393967 0.383743 5 H -0.037508 -0.000743 -0.002194 0.393967 0.491671 -0.023288 6 H -0.048720 0.003158 -0.000456 0.383743 -0.023288 0.514268 7 C 0.270170 -0.048847 -0.048681 -0.091500 0.003526 -0.001457 8 H -0.040629 0.002209 -0.000655 0.000038 -0.000037 0.001979 9 C -0.078896 0.001849 0.001060 0.000615 -0.000048 0.000181 10 H -0.001785 0.002247 0.000055 0.000001 0.000000 0.000006 11 H 0.002579 0.000054 -0.000063 -0.000071 0.000001 0.000000 12 C -0.090463 -0.000316 0.004085 0.265656 -0.050607 -0.048373 13 H -0.001725 0.000339 0.000020 -0.039527 0.002173 -0.000049 14 C 0.000538 0.000864 -0.000026 -0.080366 0.001972 0.000666 15 H 0.000013 0.000046 -0.000001 -0.001839 0.002396 0.000083 16 H -0.000070 -0.000011 0.000001 0.002671 0.000058 -0.000066 7 8 9 10 11 12 1 C 0.270170 -0.040629 -0.078896 -0.001785 0.002579 -0.090463 2 H -0.048847 0.002209 0.001849 0.002247 0.000054 -0.000316 3 H -0.048681 -0.000655 0.001060 0.000055 -0.000063 0.004085 4 C -0.091500 0.000038 0.000615 0.000001 -0.000071 0.265656 5 H 0.003526 -0.000037 -0.000048 0.000000 0.000001 -0.050607 6 H -0.001457 0.001979 0.000181 0.000006 0.000000 -0.048373 7 C 5.288868 0.397754 0.541981 -0.054372 -0.051573 -0.000160 8 H 0.397754 0.460399 -0.041056 0.002298 -0.002096 0.000154 9 C 0.541981 -0.041056 5.195653 0.399403 0.395990 0.000110 10 H -0.054372 0.002298 0.399403 0.464956 -0.021373 0.000066 11 H -0.051573 -0.002096 0.395990 -0.021373 0.466346 0.000002 12 C -0.000160 0.000154 0.000110 0.000066 0.000002 5.290707 13 H 0.004259 0.000078 0.001675 0.000050 0.000035 0.394985 14 C 0.000198 0.000000 0.000054 0.000004 0.000000 0.544570 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054810 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051770 13 14 15 16 1 C -0.001725 0.000538 0.000013 -0.000070 2 H 0.000339 0.000864 0.000046 -0.000011 3 H 0.000020 -0.000026 -0.000001 0.000001 4 C -0.039527 -0.080366 -0.001839 0.002671 5 H 0.002173 0.001972 0.002396 0.000058 6 H -0.000049 0.000666 0.000083 -0.000066 7 C 0.004259 0.000198 -0.000001 0.000001 8 H 0.000078 0.000000 0.000000 0.000000 9 C 0.001675 0.000054 0.000000 0.000000 10 H 0.000050 0.000004 0.000000 0.000000 11 H 0.000035 0.000000 0.000000 0.000000 12 C 0.394985 0.544570 -0.054810 -0.051770 13 H 0.441872 -0.038969 0.002188 -0.001940 14 C -0.038969 5.195737 0.399791 0.396773 15 H 0.002188 0.399791 0.472545 -0.021976 16 H -0.001940 0.396773 -0.021976 0.467854 Mulliken charges: 1 1 C -0.453895 2 H 0.224282 3 H 0.222953 4 C -0.458703 5 H 0.218663 6 H 0.218325 7 C -0.210166 8 H 0.219563 9 C -0.418569 10 H 0.208445 11 H 0.210168 12 C -0.203836 13 H 0.234536 14 C -0.421807 15 H 0.201566 16 H 0.208475 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006660 4 C -0.021715 7 C 0.009397 9 C 0.000043 12 C 0.030700 14 C -0.011766 Electronic spatial extent (au): = 772.0477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1589 Y= 0.2967 Z= 0.0513 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0498 YY= -37.4366 ZZ= -39.2203 XY= -0.8899 XZ= 2.1026 YZ= 0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1476 YY= 1.4656 ZZ= -0.3181 XY= -0.8899 XZ= 2.1026 YZ= 0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7476 YYY= -0.4741 ZZZ= 0.0846 XYY= -0.1302 XXY= -4.9243 XXZ= -1.0516 XZZ= 4.0053 YZZ= 0.8159 YYZ= -0.1350 XYZ= 1.8088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8622 YYYY= -212.8765 ZZZZ= -90.0095 XXXY= -11.2233 XXXZ= 30.3061 YYYX= 2.8039 YYYZ= -1.4204 ZZZX= 2.5824 ZZZY= 2.9715 XXYY= -148.5326 XXZZ= -145.8848 YYZZ= -50.9574 XXYZ= -1.2951 YYXZ= -0.0199 ZZXY= -3.3508 N-N= 2.176628669249D+02 E-N=-9.735422998609D+02 KE= 2.312808530396D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RHF|3-21G|C6H10|SHP13|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_gau che1||0,1|C,-2.0550245866,0.4818328934,-1.1438128837|H,-1.7143935151,0 .9377664112,-2.0659508636|H,-3.1247304525,0.3115410805,-1.2311814638|C ,-1.3517057262,-0.8911658004,-0.9629187048|H,-1.6953710177,-1.57437684 99,-1.7316556272|H,-1.6428912532,-1.3067745655,-0.0014559695|C,-1.7961 21254,1.4039460898,0.022608802|H,-2.168484251,1.0596992874,0.973045625 5|C,-1.1614235324,2.555034488,-0.0504762585|H,-0.7759288892,2.93066869 23,-0.9804057145|H,-1.0034247408,3.1706115888,0.8146264786|C,0.1499018 372,-0.7636847135,-1.0287078732|H,0.5910203458,-0.1003943997,-0.306732 2236|C,0.9138923866,-1.3845228447,-1.9025723574|H,0.5074612909,-2.0503 375928,-2.641972977|H,1.9793726283,-1.254268705,-1.9151527694||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=5.697e-009|RMSF=1.530 e-005|Dipole=-0.129463,-0.0146845,0.0311204|Quadrupole=-0.1228204,-0.6 609161,0.7837365,1.5401183,-0.3372709,0.92913|PG=C01 [X(C6H10)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 14:19:19 2015.