Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4728. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- reactants-app ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.96721 -0.80328 0. H -1.43405 -1.73098 0. H -3.03721 -0.80328 0. C -1.29194 0.3717 0. H -1.8251 1.2994 0. C 0.24806 0.3717 0. H 0.60473 -0.1344 -0.87267 H 0.60473 -0.13101 0.87463 C 0.76139 1.82362 -0.00282 H 0.40486 2.32967 0.86994 H 0.4046 2.32638 -0.87736 C 2.30139 1.82362 -0.00305 H 2.83456 0.89592 -0.00158 C 2.98364 2.99456 -0.0051 H 2.456 3.92542 -0.00658 H 4.05362 2.98821 -0.00526 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 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) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 59.8889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.1111 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.8889 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -120.1111 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 119.8889 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -0.1111 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0092 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -59.9908 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9908 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9908 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0092 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.9908 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9908 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9908 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0092 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 0.0125 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -179.9875 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 120.0125 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -59.9875 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -119.9875 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 60.0125 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 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 -1.967213 -0.803279 0.000000 2 1 0 -1.434049 -1.730984 0.000000 3 1 0 -3.037213 -0.803279 0.000000 4 6 0 -1.291939 0.371699 0.000000 5 1 0 -1.825103 1.299404 0.000000 6 6 0 0.248061 0.371699 0.000000 7 1 0 0.604728 -0.134398 -0.872672 8 1 0 0.604728 -0.131009 0.874628 9 6 0 0.761394 1.823622 -0.002815 10 1 0 0.404859 2.329671 0.869938 11 1 0 0.404595 2.326377 -0.877362 12 6 0 2.301394 1.823622 -0.003049 13 1 0 2.834558 0.895918 -0.001583 14 6 0 2.983637 2.994564 -0.005104 15 1 0 2.455995 3.925419 -0.006575 16 1 0 4.053619 2.988207 -0.005255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.797112 2.732628 3.804299 2.148263 2.953204 8 H 2.798536 2.735234 3.805346 2.148263 2.952140 9 C 3.787600 4.177942 4.618445 2.514809 2.639087 10 H 4.024785 4.541728 4.734979 2.733051 2.605949 11 H 4.023678 4.540105 4.733978 2.732903 2.606912 12 C 5.012147 5.156429 5.949903 3.875581 4.159662 13 H 5.093552 5.012147 6.112689 4.159661 4.677097 14 C 6.239756 6.468909 7.118587 5.015975 5.098782 15 H 6.474983 6.864939 7.248170 5.164880 5.022330 16 H 7.115181 7.237768 8.040851 5.951565 6.116490 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468788 1.070000 0.000000 11 H 2.148263 2.468904 3.024610 1.070000 1.747303 12 C 2.514809 2.732903 2.733052 1.540000 2.148263 13 H 2.639086 2.606240 2.606619 2.271265 2.952733 14 C 3.789832 4.025207 4.025214 2.511867 2.803191 15 H 4.183772 4.545264 4.545143 2.699859 2.742598 16 H 4.618269 4.732644 4.732710 3.492135 3.809603 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.952613 1.070000 0.000000 14 C 2.803350 1.355200 2.103938 0.000000 15 H 2.742890 2.107479 3.053066 1.070000 0.000000 16 H 3.809719 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 -3.115692 -0.142059 -0.000923 2 1 0 -3.209641 -1.207926 -0.001921 3 1 0 -3.993000 0.470501 -0.001139 4 6 0 -1.889367 0.434735 0.000614 5 1 0 -1.795417 1.500602 0.001612 6 6 0 -0.626699 -0.446894 0.000925 7 1 0 -0.623256 -1.065284 -0.872278 8 1 0 -0.622798 -1.064012 0.875024 9 6 0 0.625398 0.449684 -0.000056 10 1 0 0.622036 1.067959 0.873227 11 1 0 0.621415 1.066915 -0.874075 12 6 0 1.888066 -0.431946 0.000021 13 1 0 1.794115 -1.497813 0.000489 14 6 0 3.117797 0.137552 -0.000501 15 1 0 3.218078 1.202843 -0.000969 16 1 0 3.991450 -0.480210 -0.000444 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9217760 1.2884476 1.2282792 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 210.5728347385 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= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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) = -231.677460477 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -- -11.17727 -11.17718 -11.16564 -11.16543 -11.15950 Alpha occ. eigenvalues -- -11.15943 -1.09367 -1.04155 -0.97222 -0.85509 Alpha occ. eigenvalues -- -0.77484 -0.75051 -0.63996 -0.63492 -0.61805 Alpha occ. eigenvalues -- -0.58769 -0.55963 -0.52220 -0.50140 -0.48900 Alpha occ. eigenvalues -- -0.45673 -0.35327 -0.35168 Alpha virt. eigenvalues -- 0.16392 0.18999 0.28293 0.29563 0.30516 Alpha virt. eigenvalues -- 0.31525 0.32394 0.34201 0.36251 0.37114 Alpha virt. eigenvalues -- 0.39507 0.42045 0.45161 0.46760 0.50818 Alpha virt. eigenvalues -- 0.57529 0.57781 0.88737 0.89937 0.94297 Alpha virt. eigenvalues -- 0.95782 0.99957 1.00073 1.03413 1.05521 Alpha virt. eigenvalues -- 1.06837 1.09101 1.09867 1.10194 1.14873 Alpha virt. eigenvalues -- 1.19883 1.22273 1.29187 1.33241 1.34050 Alpha virt. eigenvalues -- 1.37848 1.39301 1.41284 1.41508 1.43973 Alpha virt. eigenvalues -- 1.44217 1.46545 1.58967 1.64525 1.66150 Alpha virt. eigenvalues -- 1.74274 1.76094 2.01719 2.05456 2.15370 Alpha virt. eigenvalues -- 2.63621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217143 0.400636 0.393933 0.540814 -0.038977 -0.088477 2 H 0.400636 0.463108 -0.019126 -0.054188 0.001948 -0.001182 3 H 0.393933 -0.019126 0.464591 -0.050558 -0.001372 0.002584 4 C 0.540814 -0.054188 -0.050558 5.282971 0.400138 0.272574 5 H -0.038977 0.001948 -0.001372 0.400138 0.445525 -0.033161 6 C -0.088477 -0.001182 0.002584 0.272574 -0.033161 5.445484 7 H -0.001817 0.000754 -0.000015 -0.044602 0.001587 0.387933 8 H -0.001823 0.000749 -0.000016 -0.044608 0.001585 0.387894 9 C 0.003483 0.000009 -0.000070 -0.075987 -0.003163 0.243210 10 H 0.000054 0.000002 0.000000 -0.000674 0.001103 -0.044327 11 H 0.000055 0.000002 0.000000 -0.000669 0.001098 -0.044327 12 C -0.000074 0.000001 0.000000 0.004547 0.000062 -0.076016 13 H -0.000001 0.000000 0.000000 0.000063 0.000002 -0.003190 14 C 0.000000 0.000000 0.000000 -0.000073 -0.000001 0.003433 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000007 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.001817 -0.001823 0.003483 0.000054 0.000055 -0.000074 2 H 0.000754 0.000749 0.000009 0.000002 0.000002 0.000001 3 H -0.000015 -0.000016 -0.000070 0.000000 0.000000 0.000000 4 C -0.044602 -0.044608 -0.075987 -0.000674 -0.000669 0.004547 5 H 0.001587 0.001585 -0.003163 0.001103 0.001098 0.000062 6 C 0.387933 0.387894 0.243210 -0.044327 -0.044327 -0.076016 7 H 0.489303 -0.023796 -0.044297 0.003148 -0.001917 -0.000675 8 H -0.023796 0.489342 -0.044309 -0.001920 0.003149 -0.000673 9 C -0.044297 -0.044309 5.445055 0.387895 0.387883 0.272328 10 H 0.003148 -0.001920 0.387895 0.489310 -0.023774 -0.044592 11 H -0.001917 0.003149 0.387883 -0.023774 0.489283 -0.044588 12 C -0.000675 -0.000673 0.272328 -0.044592 -0.044588 5.282220 13 H 0.001101 0.001100 -0.033218 0.001589 0.001589 0.400222 14 C 0.000054 0.000054 -0.087214 -0.001783 -0.001784 0.540937 15 H 0.000002 0.000002 -0.001119 0.000745 0.000745 -0.054170 16 H 0.000000 0.000000 0.002550 -0.000016 -0.000016 -0.050573 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000063 -0.000073 0.000001 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.003190 0.003433 0.000007 -0.000070 7 H 0.001101 0.000054 0.000002 0.000000 8 H 0.001100 0.000054 0.000002 0.000000 9 C -0.033218 -0.087214 -0.001119 0.002550 10 H 0.001589 -0.001783 0.000745 -0.000016 11 H 0.001589 -0.001784 0.000745 -0.000016 12 C 0.400222 0.540937 -0.054170 -0.050573 13 H 0.446520 -0.039649 0.001977 -0.001389 14 C -0.039649 5.217029 0.400391 0.394075 15 H 0.001977 0.400391 0.463423 -0.019114 16 H -0.001389 0.394075 -0.019114 0.464396 Mulliken charges: 1 1 C -0.424948 2 H 0.207287 3 H 0.210048 4 C -0.229750 5 H 0.223627 6 C -0.452369 7 H 0.233238 8 H 0.233269 9 C -0.453037 10 H 0.233236 11 H 0.233272 12 C -0.228956 13 H 0.223285 14 C -0.425470 15 H 0.207112 16 H 0.210157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007613 4 C -0.006123 6 C 0.014138 9 C 0.013471 12 C -0.005671 14 C -0.008202 Electronic spatial extent (au): = 962.2109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0032 Y= 0.0005 Z= 0.0003 Tot= 0.0033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2529 YY= -35.9445 ZZ= -42.4338 XY= 0.0489 XZ= 0.0017 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0425 YY= 3.2659 ZZ= -3.2234 XY= 0.0489 XZ= 0.0017 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0257 YYY= 0.0051 ZZZ= 0.0045 XYY= -0.0081 XXY= -0.0355 XXZ= -0.0163 XZZ= -0.0040 YZZ= 0.0038 YYZ= 0.0008 XYZ= -0.0106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.5018 YYYY= -108.0134 ZZZZ= -56.3872 XXXY= -8.3365 XXXZ= 0.0413 YYYX= 0.4561 YYYZ= 0.0093 ZZZX= -0.0011 ZZZY= -0.0034 XXYY= -196.7065 XXZZ= -235.7206 YYZZ= -27.9860 XXYZ= 0.0089 YYXZ= 0.0027 ZZXY= 2.2213 N-N= 2.105728347385D+02 E-N=-9.592212170652D+02 KE= 2.311343583307D+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 0.018359334 0.051764932 -0.000002972 2 1 -0.002502763 -0.004220611 -0.000003490 3 1 -0.002188493 -0.005523071 0.000002616 4 6 -0.009043374 -0.061557466 0.000005116 5 1 0.001263961 0.003727256 0.000006081 6 6 -0.027848639 0.025608662 -0.000034534 7 1 0.003824489 -0.005668214 -0.007353268 8 1 0.003833880 -0.005634265 0.007385847 9 6 0.028214139 -0.025147015 0.000039447 10 1 -0.003835587 0.005698488 0.007368701 11 1 -0.003839225 0.005668549 -0.007389922 12 6 0.010143857 0.060817201 -0.000101748 13 1 -0.001579988 -0.004063835 0.000006514 14 6 -0.019530384 -0.051184748 0.000088575 15 1 0.002552679 0.004278804 -0.000007149 16 1 0.002176113 0.005435331 -0.000009814 ------------------------------------------------------------------- Cartesian Forces: Max 0.061557466 RMS 0.018879146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043283755 RMS 0.009121871 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 0.01219 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=-1.47236828D-02 EMin= 2.36824104D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03410706 RMS(Int)= 0.00063364 Iteration 2 RMS(Cart)= 0.00144501 RMS(Int)= 0.00011051 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00011051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00241 0.00000 0.00623 0.00623 2.02824 R2 2.02201 0.00219 0.00000 0.00565 0.00565 2.02766 R3 2.56096 -0.04324 0.00000 -0.07805 -0.07805 2.48290 R4 2.02201 0.00260 0.00000 0.00672 0.00672 2.02873 R5 2.91018 -0.00589 0.00000 -0.01963 -0.01963 2.89054 R6 2.02201 0.00995 0.00000 0.02572 0.02572 2.04772 R7 2.02201 0.00996 0.00000 0.02574 0.02574 2.04775 R8 2.91018 0.00618 0.00000 0.02062 0.02062 2.93080 R9 2.02201 0.00998 0.00000 0.02580 0.02580 2.04780 R10 2.02201 0.00998 0.00000 0.02580 0.02580 2.04780 R11 2.91018 -0.00624 0.00000 -0.02080 -0.02080 2.88938 R12 2.02201 0.00274 0.00000 0.00707 0.00707 2.02908 R13 2.56096 -0.04328 0.00000 -0.07813 -0.07813 2.48283 R14 2.02201 0.00246 0.00000 0.00637 0.00637 2.02837 R15 2.02201 0.00214 0.00000 0.00554 0.00554 2.02755 A1 2.09241 -0.00660 0.00000 -0.03779 -0.03779 2.05463 A2 2.09836 0.00204 0.00000 0.01166 0.01166 2.11002 A3 2.09241 0.00457 0.00000 0.02613 0.02613 2.11854 A4 2.09836 -0.00493 0.00000 -0.01661 -0.01661 2.08174 A5 2.09241 0.01582 0.00000 0.06740 0.06740 2.15982 A6 2.09241 -0.01090 0.00000 -0.05079 -0.05079 2.04162 A7 1.91063 -0.00387 0.00000 -0.01254 -0.01282 1.89782 A8 1.91063 -0.00387 0.00000 -0.01249 -0.01277 1.89786 A9 1.91063 0.01321 0.00000 0.06311 0.06291 1.97354 A10 1.91063 0.00093 0.00000 -0.01837 -0.01873 1.89191 A11 1.91063 -0.00320 0.00000 -0.00984 -0.01003 1.90060 A12 1.91063 -0.00321 0.00000 -0.00987 -0.01006 1.90057 A13 1.91063 -0.00316 0.00000 -0.00964 -0.00983 1.90081 A14 1.91063 -0.00316 0.00000 -0.00965 -0.00984 1.90079 A15 1.91063 0.01311 0.00000 0.06265 0.06245 1.97308 A16 1.91063 0.00091 0.00000 -0.01848 -0.01882 1.89181 A17 1.91063 -0.00385 0.00000 -0.01246 -0.01274 1.89789 A18 1.91063 -0.00384 0.00000 -0.01244 -0.01272 1.89792 A19 2.09241 -0.01073 0.00000 -0.05072 -0.05072 2.04169 A20 2.09836 0.01459 0.00000 0.06216 0.06216 2.16052 A21 2.09241 -0.00386 0.00000 -0.01144 -0.01144 2.08098 A22 2.09836 0.00217 0.00000 0.01240 0.01240 2.11075 A23 2.09241 0.00443 0.00000 0.02533 0.02533 2.11774 A24 2.09241 -0.00659 0.00000 -0.03772 -0.03772 2.05469 D1 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D2 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00010 D3 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D4 3.14159 0.00000 0.00000 -0.00008 -0.00008 3.14151 D5 1.04526 -0.00180 0.00000 -0.01914 -0.01907 1.02619 D6 -1.04914 0.00180 0.00000 0.01869 0.01862 -1.03052 D7 3.13965 0.00000 0.00000 -0.00022 -0.00022 3.13943 D8 -2.09633 -0.00180 0.00000 -0.01919 -0.01912 -2.11545 D9 2.09246 0.00179 0.00000 0.01864 0.01857 2.11103 D10 -0.00194 0.00000 0.00000 -0.00027 -0.00027 -0.00221 D11 1.04736 -0.00138 0.00000 -0.01723 -0.01724 1.03012 D12 -1.04704 0.00138 0.00000 0.01721 0.01721 -1.02982 D13 -3.14143 0.00000 0.00000 -0.00002 -0.00002 -3.14145 D14 -3.14143 0.00001 0.00000 0.00004 0.00003 -3.14140 D15 1.04736 0.00277 0.00000 0.03447 0.03448 1.08184 D16 -1.04704 0.00139 0.00000 0.01724 0.01725 -1.02979 D17 -1.04704 -0.00277 0.00000 -0.03454 -0.03454 -1.08158 D18 -3.14143 -0.00001 0.00000 -0.00010 -0.00010 -3.14153 D19 1.04736 -0.00139 0.00000 -0.01733 -0.01733 1.03003 D20 0.00022 0.00000 0.00000 0.00002 0.00002 0.00024 D21 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14136 D22 2.09461 0.00180 0.00000 0.01896 0.01889 2.11350 D23 -1.04698 0.00180 0.00000 0.01895 0.01888 -1.02810 D24 -2.09418 -0.00180 0.00000 -0.01891 -0.01884 -2.11302 D25 1.04742 -0.00180 0.00000 -0.01892 -0.01885 1.02857 D26 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D27 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.043284 0.000450 NO RMS Force 0.009122 0.000300 NO Maximum Displacement 0.108028 0.001800 NO RMS Displacement 0.033118 0.001200 NO Predicted change in Energy=-7.736434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986732 -0.804918 -0.000035 2 1 0 -1.490544 -1.756636 -0.000289 3 1 0 -3.059719 -0.801442 0.000089 4 6 0 -1.298872 0.314533 0.000099 5 1 0 -1.821896 1.252068 0.000308 6 6 0 0.229631 0.372701 0.000036 7 1 0 0.597636 -0.145192 -0.877783 8 1 0 0.597624 -0.141650 0.879957 9 6 0 0.782799 1.821605 -0.002857 10 1 0 0.415050 2.339642 0.875036 11 1 0 0.414863 2.336189 -0.882700 12 6 0 2.310714 1.879050 -0.003113 13 1 0 2.833459 0.941151 -0.001554 14 6 0 2.999848 2.997671 -0.005116 15 1 0 2.505427 3.950386 -0.006699 16 1 0 4.072764 2.992095 -0.005228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073298 0.000000 3 H 1.072992 1.837037 0.000000 4 C 1.313896 2.080018 2.084702 0.000000 5 H 2.063580 3.026894 2.397730 1.073557 0.000000 6 C 2.509791 2.737348 3.492626 1.529610 2.232050 7 H 2.807960 2.779792 3.818058 2.139805 2.928739 8 H 2.809485 2.782706 3.819116 2.139848 2.927508 9 C 3.816928 4.239328 4.652454 2.569948 2.666237 10 H 4.052477 4.601844 4.765077 2.793584 2.636644 11 H 4.051335 4.600048 4.764112 2.793442 2.637823 12 C 5.066729 5.260017 6.002216 3.934061 4.179902 13 H 5.126695 5.096573 6.145420 4.179571 4.665726 14 C 6.271020 6.539654 7.152037 5.067371 5.127998 15 H 6.541594 6.966916 7.317839 5.262335 5.099675 16 H 7.150863 7.314429 8.078569 6.001987 6.146116 6 7 8 9 10 6 C 0.000000 7 H 1.083609 0.000000 8 H 1.083621 1.757744 0.000000 9 C 1.550911 2.160572 2.160560 0.000000 10 H 2.160755 3.046327 2.488004 1.083650 0.000000 11 H 2.160746 2.488109 3.046318 1.083651 1.757739 12 C 2.569047 2.792354 2.792440 1.528994 2.139353 13 H 2.665156 2.635683 2.635997 2.231682 2.927949 14 C 3.816359 4.050896 4.050848 2.509669 2.808709 15 H 4.240179 4.601327 4.601155 2.738461 2.782378 16 H 4.650906 4.762399 4.762406 3.491980 3.818302 11 12 13 14 15 11 H 0.000000 12 C 2.139369 0.000000 13 H 2.927825 1.073741 0.000000 14 C 2.808890 1.313857 2.063243 0.000000 15 H 2.782709 2.080470 3.027065 1.073368 0.000000 16 H 3.818431 2.084153 2.396302 1.072931 1.837082 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 -3.133076 -0.123684 -0.000960 2 1 0 -3.273909 -1.187702 -0.002241 3 1 0 -4.009204 0.495760 -0.001053 4 6 0 -1.926835 0.397183 0.000642 5 1 0 -1.816114 1.465015 0.001857 6 6 0 -0.642491 -0.433578 0.000964 7 1 0 -0.638182 -1.068147 -0.877394 8 1 0 -0.637651 -1.066740 0.880349 9 6 0 0.642844 0.434315 -0.000098 10 1 0 0.638828 1.068855 0.878334 11 1 0 0.638184 1.067636 -0.879405 12 6 0 1.926292 -0.396699 0.000029 13 1 0 1.815132 -1.464670 0.000582 14 6 0 3.133099 0.122759 -0.000505 15 1 0 3.275954 1.186578 -0.001060 16 1 0 4.007964 -0.498364 -0.000403 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0258310 1.2634691 1.2096151 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 210.6271515451 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= 8.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000251 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721845. 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) = -231.684864500 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 0.000127243 0.000823035 -0.000006374 2 1 -0.002090623 -0.002637803 -0.000001768 3 1 0.000112960 -0.002030544 0.000001693 4 6 0.006173660 0.002129141 -0.000004490 5 1 0.000421372 0.002603165 0.000008536 6 6 -0.003597836 0.005262086 -0.000011426 7 1 0.001791447 -0.001245761 0.000049453 8 1 0.001786016 -0.001236846 -0.000039314 9 6 0.003319222 -0.005231311 0.000005819 10 1 -0.001805270 0.001217081 -0.000060011 11 1 -0.001802847 0.001216617 0.000055156 12 6 -0.005843156 -0.002247213 0.000005432 13 1 -0.000513510 -0.002514729 0.000003668 14 6 -0.000109015 -0.000755288 0.000001843 15 1 0.002081926 0.002553754 -0.000004492 16 1 -0.000051590 0.002094616 -0.000003724 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173660 RMS 0.002166739 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 0.005110337 RMS 0.001886350 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= -7.40D-03 DEPred=-7.74D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7609D-01 Trust test= 9.57D-01 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01240 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03947 Eigenvalues --- 0.03949 0.05280 0.05317 0.09247 0.09273 Eigenvalues --- 0.12788 0.12791 0.14761 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.21024 0.22000 Eigenvalues --- 0.22022 0.24063 0.28039 0.28519 0.29154 Eigenvalues --- 0.36557 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37402 Eigenvalues --- 0.53930 0.60206 RFO step: Lambda=-1.00815568D-03 EMin= 2.36824057D-03 Quartic linear search produced a step of -0.00994. Iteration 1 RMS(Cart)= 0.02006678 RMS(Int)= 0.00016767 Iteration 2 RMS(Cart)= 0.00018433 RMS(Int)= 0.00001760 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02824 0.00137 -0.00006 0.00410 0.00404 2.03228 R2 2.02766 -0.00012 -0.00006 0.00011 0.00005 2.02771 R3 2.48290 0.00424 0.00078 0.00196 0.00273 2.48564 R4 2.02873 0.00207 -0.00007 0.00598 0.00592 2.03465 R5 2.89054 -0.00477 0.00020 -0.01798 -0.01778 2.87276 R6 2.04772 0.00116 -0.00026 0.00501 0.00475 2.05247 R7 2.04775 0.00116 -0.00026 0.00500 0.00475 2.05249 R8 2.93080 -0.00511 -0.00020 -0.01613 -0.01633 2.91447 R9 2.04780 0.00115 -0.00026 0.00496 0.00471 2.05251 R10 2.04780 0.00115 -0.00026 0.00496 0.00471 2.05251 R11 2.88938 -0.00446 0.00021 -0.01699 -0.01679 2.87259 R12 2.02908 0.00195 -0.00007 0.00569 0.00562 2.03469 R13 2.48283 0.00432 0.00078 0.00210 0.00287 2.48570 R14 2.02837 0.00131 -0.00006 0.00394 0.00388 2.03225 R15 2.02755 -0.00006 -0.00006 0.00025 0.00019 2.02774 A1 2.05463 -0.00345 0.00038 -0.02405 -0.02368 2.03095 A2 2.11002 0.00278 -0.00012 0.01799 0.01787 2.12789 A3 2.11854 0.00067 -0.00026 0.00607 0.00581 2.12435 A4 2.08174 0.00076 0.00017 0.00494 0.00511 2.08685 A5 2.15982 0.00180 -0.00067 0.01310 0.01243 2.17225 A6 2.04162 -0.00256 0.00050 -0.01804 -0.01753 2.02409 A7 1.89782 0.00191 0.00013 0.01178 0.01191 1.90972 A8 1.89786 0.00190 0.00013 0.01171 0.01183 1.90969 A9 1.97354 -0.00422 -0.00063 -0.01207 -0.01266 1.96088 A10 1.89191 -0.00149 0.00019 -0.01520 -0.01506 1.87685 A11 1.90060 0.00098 0.00010 0.00168 0.00182 1.90242 A12 1.90057 0.00098 0.00010 0.00166 0.00180 1.90237 A13 1.90081 0.00093 0.00010 0.00140 0.00153 1.90234 A14 1.90079 0.00094 0.00010 0.00141 0.00154 1.90234 A15 1.97308 -0.00413 -0.00062 -0.01168 -0.01226 1.96082 A16 1.89181 -0.00148 0.00019 -0.01527 -0.01512 1.87669 A17 1.89789 0.00189 0.00013 0.01185 0.01197 1.90987 A18 1.89792 0.00189 0.00013 0.01184 0.01197 1.90988 A19 2.04169 -0.00256 0.00050 -0.01809 -0.01759 2.02410 A20 2.16052 0.00172 -0.00062 0.01236 0.01174 2.17226 A21 2.08098 0.00084 0.00011 0.00573 0.00585 2.08682 A22 2.11075 0.00267 -0.00012 0.01737 0.01725 2.12800 A23 2.11774 0.00079 -0.00025 0.00674 0.00649 2.12423 A24 2.05469 -0.00346 0.00037 -0.02411 -0.02374 2.03095 D1 3.14154 0.00000 0.00000 -0.00001 0.00000 3.14154 D2 -0.00010 0.00000 0.00000 -0.00010 -0.00010 -0.00020 D3 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D4 3.14151 0.00000 0.00000 -0.00012 -0.00012 3.14140 D5 1.02619 0.00018 0.00019 -0.00393 -0.00371 1.02248 D6 -1.03052 -0.00018 -0.00019 0.00104 0.00082 -1.02970 D7 3.13943 0.00000 0.00000 -0.00141 -0.00141 3.13803 D8 -2.11545 0.00017 0.00019 -0.00402 -0.00380 -2.11925 D9 2.11103 -0.00019 -0.00018 0.00095 0.00073 2.11176 D10 -0.00221 -0.00001 0.00000 -0.00150 -0.00150 -0.00371 D11 1.03012 -0.00036 0.00017 -0.00854 -0.00837 1.02175 D12 -1.02982 0.00035 -0.00017 0.00820 0.00803 -1.02179 D13 -3.14145 0.00000 0.00000 -0.00017 -0.00017 3.14156 D14 -3.14140 -0.00001 0.00000 -0.00031 -0.00031 3.14148 D15 1.08184 0.00069 -0.00034 0.01643 0.01609 1.09793 D16 -1.02979 0.00034 -0.00017 0.00806 0.00789 -1.02190 D17 -1.08158 -0.00069 0.00034 -0.01666 -0.01632 -1.09790 D18 -3.14153 0.00002 0.00000 0.00008 0.00008 -3.14145 D19 1.03003 -0.00034 0.00017 -0.00829 -0.00812 1.02191 D20 0.00024 0.00000 0.00000 0.00014 0.00014 0.00038 D21 -3.14136 0.00000 0.00000 0.00013 0.00013 -3.14123 D22 2.11350 -0.00018 -0.00019 0.00260 0.00238 2.11588 D23 -1.02810 -0.00018 -0.00019 0.00259 0.00237 -1.02573 D24 -2.11302 0.00018 0.00019 -0.00233 -0.00211 -2.11513 D25 1.02857 0.00018 0.00019 -0.00234 -0.00212 1.02645 D26 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D27 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.005110 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.066447 0.001800 NO RMS Displacement 0.020087 0.001200 NO Predicted change in Energy=-5.070684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979468 -0.799080 -0.000593 2 1 0 -1.510575 -1.766913 -0.001992 3 1 0 -3.052443 -0.789425 -0.000245 4 6 0 -1.277934 0.313563 0.000627 5 1 0 -1.786733 1.262446 0.001965 6 6 0 0.241115 0.372682 0.000474 7 1 0 0.622585 -0.145764 -0.874372 8 1 0 0.622570 -0.141545 0.877826 9 6 0 0.771674 1.820816 -0.002970 10 1 0 0.390058 2.339234 0.871853 11 1 0 0.390076 2.335058 -0.880261 12 6 0 2.290637 1.879841 -0.003081 13 1 0 2.799403 0.930912 -0.001176 14 6 0 2.992270 2.992461 -0.005324 15 1 0 2.523559 3.960364 -0.007262 16 1 0 4.065258 2.982602 -0.005317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075437 0.000000 3 H 1.073018 1.825608 0.000000 4 C 1.315343 2.093445 2.089370 0.000000 5 H 2.070518 3.041924 2.410851 1.076689 0.000000 6 C 2.510780 2.765193 3.492566 1.520199 2.214464 7 H 2.821523 2.817720 3.832001 2.142096 2.925036 8 H 2.823929 2.822447 3.833599 2.142082 2.922853 9 C 3.799032 4.252113 4.630036 2.544153 2.618635 10 H 4.028006 4.608303 4.732851 2.764883 2.579651 11 H 4.026336 4.605432 4.731571 2.764899 2.582115 12 C 5.040876 5.267640 5.972730 3.897171 4.123852 13 H 5.082370 5.084699 6.099481 4.123809 4.598105 14 C 6.252518 6.551890 7.130305 5.040949 5.082507 15 H 6.552069 7.005424 7.324777 5.267881 5.085024 16 H 7.130207 7.324467 8.055426 5.972730 6.099573 6 7 8 9 10 6 C 0.000000 7 H 1.086122 0.000000 8 H 1.086133 1.752203 0.000000 9 C 1.542270 2.156155 2.156130 0.000000 10 H 2.156110 3.046077 2.491659 1.086141 0.000000 11 H 2.156109 2.491701 3.046062 1.086141 1.752119 12 C 2.544029 2.764890 2.764860 1.520110 2.142138 13 H 2.618484 2.580743 2.580971 2.214412 2.924123 14 C 3.798964 4.027295 4.027086 2.510738 2.822702 15 H 4.252184 4.607154 4.606821 2.765282 2.820059 16 H 4.629879 4.732222 4.732054 3.492485 3.832811 11 12 13 14 15 11 H 0.000000 12 C 2.142149 0.000000 13 H 2.923915 1.076714 0.000000 14 C 2.822961 1.315377 2.070555 0.000000 15 H 2.820549 2.093525 3.041991 1.075421 0.000000 16 H 3.832989 2.089346 2.410776 1.073033 1.825611 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 -3.124082 -0.116533 -0.001503 2 1 0 -3.298707 -1.177695 -0.003807 3 1 0 -3.995357 0.509764 -0.001449 4 6 0 -1.909517 0.388394 0.001110 5 1 0 -1.778424 1.457070 0.003321 6 6 0 -0.634070 -0.438794 0.001452 7 1 0 -0.620392 -1.081707 -0.873841 8 1 0 -0.619464 -1.079500 0.878360 9 6 0 0.634136 0.438842 -0.000288 10 1 0 0.620324 1.081815 0.874982 11 1 0 0.619421 1.079642 -0.877135 12 6 0 1.909458 -0.388375 0.000096 13 1 0 1.778309 -1.457071 0.001127 14 6 0 3.124093 0.116479 -0.000754 15 1 0 3.298912 1.177595 -0.001787 16 1 0 3.995261 -0.509992 -0.000453 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0885806 1.2745141 1.2198296 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 211.1429611488 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= 8.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000004 0.000501 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721953. 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) = -231.685385998 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 -0.000466732 -0.000386992 -0.000010322 2 1 -0.000257344 0.000099728 -0.000002765 3 1 -0.000174405 -0.000187336 0.000001184 4 6 0.001017156 0.000669971 0.000000443 5 1 -0.000258837 -0.000373811 0.000012127 6 6 -0.000578878 0.000140691 -0.000009334 7 1 0.000195573 -0.000047683 0.000409307 8 1 0.000195787 -0.000035964 -0.000394513 9 6 0.000499052 -0.000152577 -0.000005833 10 1 -0.000173648 0.000037522 -0.000398248 11 1 -0.000174481 0.000037504 0.000397920 12 6 -0.000963746 -0.000621318 0.000001782 13 1 0.000249933 0.000392277 -0.000001821 14 6 0.000479500 0.000328997 0.000000193 15 1 0.000245643 -0.000096381 0.000000300 16 1 0.000165427 0.000195374 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017156 RMS 0.000342031 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 0.000880676 RMS 0.000250871 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= -5.21D-04 DEPred=-5.07D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 8.4853D-01 2.3318D-01 Trust test= 1.03D+00 RLast= 7.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01254 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03982 Eigenvalues --- 0.03982 0.05013 0.05324 0.09140 0.09147 Eigenvalues --- 0.12734 0.12735 0.14431 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16417 0.20378 0.21971 Eigenvalues --- 0.22000 0.24191 0.28379 0.28519 0.30249 Eigenvalues --- 0.37034 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.37593 Eigenvalues --- 0.53930 0.59525 RFO step: Lambda=-2.18791668D-05 EMin= 2.36791524D-03 Quartic linear search produced a step of 0.02835. Iteration 1 RMS(Cart)= 0.00349465 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 -0.00020 0.00011 -0.00057 -0.00046 2.03182 R2 2.02771 0.00017 0.00000 0.00049 0.00049 2.02820 R3 2.48564 0.00088 0.00008 0.00150 0.00158 2.48721 R4 2.03465 -0.00021 0.00017 -0.00060 -0.00043 2.03422 R5 2.87276 0.00015 -0.00050 0.00061 0.00011 2.87287 R6 2.05247 -0.00024 0.00013 -0.00064 -0.00050 2.05197 R7 2.05249 -0.00023 0.00013 -0.00062 -0.00049 2.05201 R8 2.91447 0.00023 -0.00046 0.00097 0.00051 2.91498 R9 2.05251 -0.00024 0.00013 -0.00065 -0.00051 2.05200 R10 2.05251 -0.00024 0.00013 -0.00065 -0.00051 2.05199 R11 2.87259 0.00018 -0.00048 0.00074 0.00026 2.87285 R12 2.03469 -0.00023 0.00016 -0.00065 -0.00049 2.03420 R13 2.48570 0.00084 0.00008 0.00141 0.00150 2.48720 R14 2.03225 -0.00019 0.00011 -0.00055 -0.00044 2.03181 R15 2.02774 0.00016 0.00001 0.00046 0.00047 2.02821 A1 2.03095 -0.00026 -0.00067 -0.00155 -0.00222 2.02873 A2 2.12789 0.00013 0.00051 0.00071 0.00122 2.12911 A3 2.12435 0.00013 0.00016 0.00083 0.00100 2.12535 A4 2.08685 -0.00069 0.00014 -0.00404 -0.00390 2.08295 A5 2.17225 0.00056 0.00035 0.00269 0.00305 2.17529 A6 2.02409 0.00013 -0.00050 0.00135 0.00085 2.02494 A7 1.90972 0.00010 0.00034 0.00148 0.00182 1.91154 A8 1.90969 0.00009 0.00034 0.00146 0.00179 1.91148 A9 1.96088 0.00008 -0.00036 0.00150 0.00114 1.96202 A10 1.87685 -0.00020 -0.00043 -0.00391 -0.00433 1.87252 A11 1.90242 -0.00005 0.00005 -0.00039 -0.00034 1.90208 A12 1.90237 -0.00005 0.00005 -0.00041 -0.00036 1.90202 A13 1.90234 -0.00004 0.00004 -0.00034 -0.00030 1.90204 A14 1.90234 -0.00005 0.00004 -0.00034 -0.00030 1.90204 A15 1.96082 0.00011 -0.00035 0.00158 0.00123 1.96205 A16 1.87669 -0.00018 -0.00043 -0.00376 -0.00419 1.87250 A17 1.90987 0.00008 0.00034 0.00130 0.00163 1.91150 A18 1.90988 0.00008 0.00034 0.00131 0.00165 1.91153 A19 2.02410 0.00013 -0.00050 0.00134 0.00084 2.02494 A20 2.17226 0.00057 0.00033 0.00272 0.00305 2.17531 A21 2.08682 -0.00070 0.00017 -0.00406 -0.00389 2.08293 A22 2.12800 0.00011 0.00049 0.00060 0.00109 2.12909 A23 2.12423 0.00014 0.00018 0.00094 0.00112 2.12535 A24 2.03095 -0.00025 -0.00067 -0.00154 -0.00221 2.02874 D1 3.14154 0.00000 0.00000 -0.00009 -0.00009 3.14145 D2 -0.00020 0.00000 0.00000 -0.00011 -0.00011 -0.00031 D3 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00009 D4 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14134 D5 1.02248 -0.00007 -0.00011 -0.00517 -0.00527 1.01721 D6 -1.02970 0.00005 0.00002 -0.00215 -0.00213 -1.03182 D7 3.13803 -0.00001 -0.00004 -0.00364 -0.00368 3.13435 D8 -2.11925 -0.00007 -0.00011 -0.00519 -0.00530 -2.12455 D9 2.11176 0.00005 0.00002 -0.00217 -0.00215 2.10961 D10 -0.00371 -0.00001 -0.00004 -0.00366 -0.00370 -0.00741 D11 1.02175 -0.00014 -0.00024 -0.00244 -0.00268 1.01908 D12 -1.02179 0.00014 0.00023 0.00245 0.00267 -1.01912 D13 3.14156 0.00000 0.00000 0.00000 -0.00001 3.14155 D14 3.14148 0.00001 -0.00001 0.00014 0.00013 -3.14158 D15 1.09793 0.00028 0.00046 0.00503 0.00548 1.10341 D16 -1.02190 0.00014 0.00022 0.00258 0.00280 -1.01910 D17 -1.09790 -0.00028 -0.00046 -0.00498 -0.00545 -1.10334 D18 -3.14145 -0.00001 0.00000 -0.00010 -0.00009 -3.14154 D19 1.02191 -0.00014 -0.00023 -0.00255 -0.00278 1.01913 D20 0.00038 0.00000 0.00000 0.00028 0.00029 0.00067 D21 -3.14123 0.00000 0.00000 0.00028 0.00028 -3.14094 D22 2.11588 0.00007 0.00007 0.00180 0.00186 2.11775 D23 -1.02573 0.00007 0.00007 0.00180 0.00186 -1.02386 D24 -2.11513 -0.00007 -0.00006 -0.00124 -0.00130 -2.11643 D25 1.02645 -0.00007 -0.00006 -0.00124 -0.00130 1.02515 D26 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.010852 0.001800 NO RMS Displacement 0.003494 0.001200 NO Predicted change in Energy=-1.138649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.982079 -0.800358 -0.002128 2 1 0 -1.516317 -1.769426 -0.006290 3 1 0 -3.055304 -0.789730 -0.001577 4 6 0 -1.277979 0.311643 0.002007 5 1 0 -1.788557 1.259304 0.005975 6 6 0 0.241059 0.372497 0.001853 7 1 0 0.624959 -0.147221 -0.870843 8 1 0 0.624848 -0.141262 0.878141 9 6 0 0.771714 1.820880 -0.002997 10 1 0 0.387803 2.340566 0.869730 11 1 0 0.387895 2.334668 -0.879247 12 6 0 2.290744 1.881775 -0.003098 13 1 0 2.801346 0.934131 -0.000510 14 6 0 2.994826 2.993782 -0.006095 15 1 0 2.529040 3.962836 -0.008731 16 1 0 4.068054 2.983168 -0.006040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075195 0.000000 3 H 1.073278 1.824365 0.000000 4 C 1.316177 2.094689 2.090914 0.000000 5 H 2.068750 3.040965 2.408993 1.076460 0.000000 6 C 2.513553 2.770608 3.495253 1.520256 2.214900 7 H 2.824518 2.822067 3.835724 2.143268 2.927829 8 H 2.829373 2.831559 3.839002 2.143242 2.923488 9 C 3.801877 4.257393 4.632640 2.545401 2.621152 10 H 4.030122 4.613579 4.734228 2.764833 2.579097 11 H 4.026724 4.607783 4.731574 2.764847 2.583983 12 C 5.044884 5.274940 5.976384 3.898862 4.126529 13 H 5.088183 5.094258 6.105084 4.126547 4.601411 14 C 6.258203 6.560378 7.135759 5.044878 5.088154 15 H 6.560356 7.015964 7.332928 5.274915 5.094207 16 H 7.135769 7.332963 8.060832 5.976385 6.105059 6 7 8 9 10 6 C 0.000000 7 H 1.085856 0.000000 8 H 1.085875 1.748994 0.000000 9 C 1.542540 2.155948 2.155916 0.000000 10 H 2.155931 3.045475 2.493136 1.085870 0.000000 11 H 2.155925 2.493199 3.045454 1.085868 1.748987 12 C 2.545418 2.764895 2.764863 1.520249 2.143245 13 H 2.621165 2.581368 2.581790 2.214889 2.925844 14 C 3.801898 4.028642 4.028295 2.513550 2.826717 15 H 4.257406 4.611001 4.610435 2.770596 2.826367 16 H 4.632662 4.733088 4.732811 3.495251 3.837207 11 12 13 14 15 11 H 0.000000 12 C 2.143264 0.000000 13 H 2.925479 1.076453 0.000000 14 C 2.827174 1.316168 2.068726 0.000000 15 H 2.827230 2.094668 3.040933 1.075189 0.000000 16 H 3.837527 2.090911 2.408969 1.073281 1.824369 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 -3.126949 -0.115987 -0.003074 2 1 0 -3.304869 -1.176349 -0.007741 3 1 0 -3.997851 0.511272 -0.003065 4 6 0 -1.910646 0.386905 0.002276 5 1 0 -1.781686 1.455604 0.006709 6 6 0 -0.634230 -0.438892 0.002946 7 1 0 -0.619309 -1.084579 -0.869951 8 1 0 -0.617471 -1.080225 0.879037 9 6 0 0.634222 0.438859 -0.000519 10 1 0 0.619273 1.084526 0.872409 11 1 0 0.617456 1.080234 -0.876571 12 6 0 1.910655 -0.386899 0.000205 13 1 0 1.781719 -1.455600 0.002327 14 6 0 3.126952 0.116010 -0.001578 15 1 0 3.304852 1.176377 -0.003709 16 1 0 3.997865 -0.511239 -0.000981 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1209662 1.2723741 1.2179134 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 211.0500130968 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= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000188 -0.000007 -0.000022 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4721953. 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) = -231.685395769 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203224 0.000137322 -0.000020769 2 1 0.000017009 0.000002445 -0.000006241 3 1 0.000033334 0.000095058 0.000007355 4 6 0.000148055 -0.000091021 -0.000010916 5 1 -0.000064652 -0.000013878 0.000027106 6 6 -0.000082233 -0.000183166 -0.000017808 7 1 -0.000049306 -0.000019751 -0.000028041 8 1 -0.000046398 0.000009014 0.000059374 9 6 0.000075765 0.000188920 -0.000012581 10 1 0.000050763 0.000006037 0.000043028 11 1 0.000048605 0.000002008 -0.000042821 12 6 -0.000149891 0.000081577 0.000002234 13 1 0.000066290 0.000007369 -0.000001821 14 6 -0.000197528 -0.000130215 0.000001820 15 1 -0.000016984 0.000002967 0.000000351 16 1 -0.000036053 -0.000094687 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203224 RMS 0.000079964 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 0.000341901 RMS 0.000093678 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.77D-06 DEPred=-1.14D-05 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3358D-02 Trust test= 8.58D-01 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.01251 0.01251 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03965 Eigenvalues --- 0.03965 0.05268 0.05321 0.09160 0.09244 Eigenvalues --- 0.12747 0.12747 0.14004 0.15566 0.16000 Eigenvalues --- 0.16000 0.16001 0.16308 0.19881 0.21962 Eigenvalues --- 0.22001 0.24343 0.28516 0.28827 0.32485 Eigenvalues --- 0.36999 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37300 0.38334 Eigenvalues --- 0.53932 0.63698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.00659516D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87766 0.12234 Iteration 1 RMS(Cart)= 0.00322757 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 0.00001 0.00006 -0.00008 -0.00003 2.03180 R2 2.02820 -0.00003 -0.00006 0.00003 -0.00003 2.02817 R3 2.48721 -0.00033 -0.00019 -0.00024 -0.00043 2.48678 R4 2.03422 0.00002 0.00005 -0.00005 0.00001 2.03422 R5 2.87287 -0.00034 -0.00001 -0.00104 -0.00105 2.87182 R6 2.05197 0.00001 0.00006 -0.00006 0.00000 2.05197 R7 2.05201 0.00003 0.00006 -0.00003 0.00003 2.05203 R8 2.91498 0.00001 -0.00006 0.00013 0.00007 2.91505 R9 2.05200 0.00002 0.00006 -0.00005 0.00001 2.05200 R10 2.05199 0.00002 0.00006 -0.00006 0.00001 2.05200 R11 2.87285 -0.00034 -0.00003 -0.00100 -0.00103 2.87183 R12 2.03420 0.00002 0.00006 -0.00004 0.00002 2.03422 R13 2.48720 -0.00032 -0.00018 -0.00024 -0.00042 2.48678 R14 2.03181 0.00001 0.00005 -0.00007 -0.00001 2.03180 R15 2.02821 -0.00004 -0.00006 0.00002 -0.00004 2.02817 A1 2.02873 0.00008 0.00027 -0.00005 0.00022 2.02895 A2 2.12911 0.00004 -0.00015 0.00049 0.00034 2.12944 A3 2.12535 -0.00012 -0.00012 -0.00044 -0.00056 2.12479 A4 2.08295 -0.00002 0.00048 -0.00101 -0.00053 2.08242 A5 2.17529 -0.00008 -0.00037 0.00032 -0.00005 2.17524 A6 2.02494 0.00011 -0.00010 0.00069 0.00059 2.02553 A7 1.91154 0.00001 -0.00022 0.00017 -0.00005 1.91149 A8 1.91148 0.00001 -0.00022 0.00013 -0.00009 1.91140 A9 1.96202 -0.00013 -0.00014 -0.00039 -0.00053 1.96149 A10 1.87252 0.00001 0.00053 -0.00038 0.00015 1.87267 A11 1.90208 0.00006 0.00004 0.00027 0.00031 1.90239 A12 1.90202 0.00005 0.00004 0.00020 0.00024 1.90226 A13 1.90204 0.00006 0.00004 0.00025 0.00029 1.90233 A14 1.90204 0.00006 0.00004 0.00024 0.00028 1.90232 A15 1.96205 -0.00013 -0.00015 -0.00040 -0.00055 1.96150 A16 1.87250 0.00001 0.00051 -0.00033 0.00018 1.87268 A17 1.91150 0.00001 -0.00020 0.00010 -0.00010 1.91140 A18 1.91153 0.00001 -0.00020 0.00013 -0.00007 1.91146 A19 2.02494 0.00011 -0.00010 0.00069 0.00058 2.02552 A20 2.17531 -0.00009 -0.00037 0.00031 -0.00007 2.17524 A21 2.08293 -0.00002 0.00048 -0.00099 -0.00052 2.08242 A22 2.12909 0.00005 -0.00013 0.00048 0.00034 2.12944 A23 2.12535 -0.00012 -0.00014 -0.00042 -0.00055 2.12480 A24 2.02874 0.00007 0.00027 -0.00006 0.00021 2.02895 D1 3.14145 0.00000 0.00001 -0.00006 -0.00005 3.14140 D2 -0.00031 -0.00001 0.00001 -0.00033 -0.00032 -0.00063 D3 -0.00009 0.00000 0.00000 -0.00007 -0.00007 -0.00015 D4 3.14134 -0.00001 0.00001 -0.00034 -0.00034 3.14100 D5 1.01721 -0.00001 0.00065 -0.00726 -0.00662 1.01059 D6 -1.03182 -0.00003 0.00026 -0.00698 -0.00672 -1.03854 D7 3.13435 -0.00001 0.00045 -0.00707 -0.00662 3.12773 D8 -2.12455 -0.00001 0.00065 -0.00753 -0.00688 -2.13142 D9 2.10961 -0.00003 0.00026 -0.00725 -0.00698 2.10262 D10 -0.00741 -0.00002 0.00045 -0.00733 -0.00688 -0.01429 D11 1.01908 0.00004 0.00033 -0.00009 0.00024 1.01931 D12 -1.01912 -0.00004 -0.00033 0.00003 -0.00030 -1.01942 D13 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D14 -3.14158 0.00000 -0.00002 0.00006 0.00004 -3.14154 D15 1.10341 -0.00007 -0.00067 0.00017 -0.00050 1.10292 D16 -1.01910 -0.00004 -0.00034 0.00010 -0.00024 -1.01934 D17 -1.10334 0.00007 0.00067 -0.00014 0.00053 -1.10282 D18 -3.14154 0.00000 0.00001 -0.00002 -0.00001 -3.14155 D19 1.01913 0.00004 0.00034 -0.00009 0.00025 1.01938 D20 0.00067 0.00000 -0.00003 0.00049 0.00045 0.00112 D21 -3.14094 0.00000 -0.00003 0.00047 0.00043 -3.14051 D22 2.11775 -0.00001 -0.00023 0.00062 0.00039 2.11814 D23 -1.02386 -0.00001 -0.00023 0.00060 0.00037 -1.02349 D24 -2.11643 0.00001 0.00016 0.00035 0.00051 -2.11592 D25 1.02515 0.00001 0.00016 0.00033 0.00049 1.02564 D26 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D27 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14155 D28 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.014916 0.001800 NO RMS Displacement 0.003228 0.001200 NO Predicted change in Energy=-1.186776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981245 -0.799941 -0.004950 2 1 0 -1.515906 -1.769161 -0.014183 3 1 0 -3.054445 -0.788621 -0.003843 4 6 0 -1.277164 0.311769 0.004443 5 1 0 -1.788160 1.259176 0.013343 6 6 0 0.241328 0.372382 0.004310 7 1 0 0.625176 -0.148944 -0.867447 8 1 0 0.624882 -0.139818 0.881632 9 6 0 0.771433 1.820995 -0.003056 10 1 0 0.387595 2.342266 0.868763 11 1 0 0.387878 2.333250 -0.880322 12 6 0 2.289928 1.881628 -0.003074 13 1 0 2.800937 0.934197 0.000827 14 6 0 2.993992 2.993378 -0.007494 15 1 0 2.528631 3.962624 -0.011469 16 1 0 4.067192 2.982073 -0.007329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075181 0.000000 3 H 1.073260 1.824463 0.000000 4 C 1.315947 2.094664 2.090372 0.000000 5 H 2.068230 3.040675 2.407746 1.076464 0.000000 6 C 2.512818 2.770274 3.494297 1.519701 2.214793 7 H 2.821547 2.817338 3.833355 2.142743 2.929639 8 H 2.830846 2.835528 3.839591 2.142702 2.921281 9 C 3.800861 4.256908 4.631138 2.544518 2.620578 10 H 4.030910 4.615923 4.734082 2.764306 2.576575 11 H 4.024413 4.604820 4.729046 2.764336 2.586004 12 C 5.043187 5.273781 5.974324 3.897263 4.125351 13 H 5.086898 5.093477 6.103574 4.125329 4.600607 14 C 6.256377 6.559040 7.133521 5.043208 5.086932 15 H 6.559043 7.015102 7.331106 5.273810 5.093519 16 H 7.133527 7.331116 8.058278 5.974345 6.103602 6 7 8 9 10 6 C 0.000000 7 H 1.085855 0.000000 8 H 1.085890 1.749103 0.000000 9 C 1.542578 2.156206 2.156139 0.000000 10 H 2.156181 3.045816 2.493433 1.085874 0.000000 11 H 2.156166 2.493545 3.045770 1.085871 1.749108 12 C 2.544532 2.764374 2.764295 1.519705 2.142699 13 H 2.620543 2.580897 2.581577 2.214793 2.925780 14 C 3.800911 4.028026 4.027424 2.512821 2.825788 15 H 4.256976 4.610947 4.609980 2.770269 2.825669 16 H 4.631183 4.731865 4.731379 3.494301 3.836186 11 12 13 14 15 11 H 0.000000 12 C 2.142737 0.000000 13 H 2.925171 1.076462 0.000000 14 C 2.826558 1.315946 2.068227 0.000000 15 H 2.827117 2.094658 3.040669 1.075182 0.000000 16 H 3.836722 2.090374 2.407750 1.073259 1.824464 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 -3.126031 -0.115886 -0.005926 2 1 0 -3.304465 -1.176118 -0.014932 3 1 0 -3.996466 0.511992 -0.005807 4 6 0 -1.909878 0.386691 0.004349 5 1 0 -1.781328 1.455417 0.012977 6 6 0 -0.634112 -0.439088 0.005630 7 1 0 -0.620200 -1.086665 -0.865881 8 1 0 -0.616709 -1.078406 0.883199 9 6 0 0.634095 0.439065 -0.000943 10 1 0 0.620159 1.086590 0.870630 11 1 0 0.616722 1.078429 -0.878456 12 6 0 1.909875 -0.386699 0.000453 13 1 0 1.781309 -1.455447 0.004627 14 6 0 3.126050 0.115914 -0.003085 15 1 0 3.304491 1.176177 -0.007287 16 1 0 3.996492 -0.511950 -0.001933 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1190160 1.2731412 1.2186197 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 211.0912669399 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= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000347 -0.000012 0.000015 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4721953. 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) = -231.685397607 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035048 -0.000071998 -0.000038713 2 1 0.000020684 -0.000001365 -0.000013815 3 1 0.000008692 0.000026847 0.000010657 4 6 0.000006363 0.000017014 -0.000008562 5 1 -0.000002935 0.000018660 0.000048699 6 6 -0.000035132 -0.000031070 -0.000039191 7 1 -0.000008017 -0.000002336 -0.000001852 8 1 -0.000004715 0.000051993 0.000062277 9 6 0.000036578 0.000033713 -0.000024176 10 1 0.000006876 -0.000021708 0.000031934 11 1 0.000003164 -0.000028072 -0.000030277 12 6 -0.000006175 -0.000020190 0.000003442 13 1 0.000004457 -0.000020503 -0.000002524 14 6 0.000032990 0.000074867 0.000001920 15 1 -0.000019823 0.000001588 0.000000597 16 1 -0.000007961 -0.000027441 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074867 RMS 0.000028178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049827 RMS 0.000020491 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.84D-06 DEPred=-1.19D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0557D-02 Trust test= 1.55D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00044 0.00237 0.00237 0.01248 0.01250 Eigenvalues --- 0.02669 0.02681 0.02681 0.02682 0.03966 Eigenvalues --- 0.03969 0.05214 0.05320 0.09156 0.09379 Eigenvalues --- 0.12742 0.12744 0.14515 0.16000 0.16000 Eigenvalues --- 0.16000 0.16168 0.16391 0.20482 0.21962 Eigenvalues --- 0.22001 0.24592 0.28518 0.29075 0.36857 Eigenvalues --- 0.37129 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37344 0.44237 Eigenvalues --- 0.53933 0.87506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.47642490D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31225 -0.61843 0.30618 Iteration 1 RMS(Cart)= 0.02618237 RMS(Int)= 0.00034786 Iteration 2 RMS(Cart)= 0.00049218 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03180 0.00001 0.00013 -0.00032 -0.00019 2.03161 R2 2.02817 -0.00001 -0.00016 0.00012 -0.00004 2.02812 R3 2.48678 0.00004 -0.00062 -0.00071 -0.00133 2.48545 R4 2.03422 0.00002 0.00013 -0.00012 0.00001 2.03424 R5 2.87182 0.00000 -0.00036 -0.00434 -0.00470 2.86711 R6 2.05197 0.00000 0.00015 -0.00030 -0.00014 2.05183 R7 2.05203 0.00002 0.00016 -0.00004 0.00011 2.05215 R8 2.91505 0.00001 -0.00013 0.00059 0.00046 2.91551 R9 2.05200 0.00001 0.00016 -0.00020 -0.00004 2.05197 R10 2.05200 0.00001 0.00016 -0.00022 -0.00006 2.05194 R11 2.87183 0.00000 -0.00040 -0.00415 -0.00455 2.86727 R12 2.03422 0.00002 0.00016 -0.00011 0.00005 2.03427 R13 2.48678 0.00004 -0.00059 -0.00069 -0.00128 2.48549 R14 2.03180 0.00001 0.00013 -0.00026 -0.00013 2.03167 R15 2.02817 -0.00001 -0.00016 0.00007 -0.00008 2.02808 A1 2.02895 0.00003 0.00075 -0.00016 0.00058 2.02953 A2 2.12944 -0.00001 -0.00027 0.00213 0.00186 2.13131 A3 2.12479 -0.00002 -0.00048 -0.00197 -0.00245 2.12235 A4 2.08242 0.00002 0.00103 -0.00436 -0.00334 2.07908 A5 2.17524 -0.00002 -0.00095 0.00149 0.00054 2.17578 A6 2.02553 0.00000 -0.00008 0.00287 0.00279 2.02832 A7 1.91149 -0.00001 -0.00057 0.00091 0.00034 1.91182 A8 1.91140 -0.00001 -0.00058 0.00056 -0.00001 1.91138 A9 1.96149 0.00005 -0.00052 -0.00131 -0.00182 1.95967 A10 1.87267 0.00003 0.00137 -0.00138 -0.00001 1.87266 A11 1.90239 -0.00002 0.00020 0.00085 0.00105 1.90344 A12 1.90226 -0.00003 0.00019 0.00036 0.00055 1.90281 A13 1.90233 -0.00003 0.00018 0.00070 0.00088 1.90322 A14 1.90232 -0.00003 0.00018 0.00064 0.00082 1.90313 A15 1.96150 0.00005 -0.00055 -0.00133 -0.00188 1.95962 A16 1.87268 0.00003 0.00134 -0.00120 0.00014 1.87282 A17 1.91140 -0.00001 -0.00053 0.00048 -0.00005 1.91136 A18 1.91146 -0.00001 -0.00053 0.00071 0.00018 1.91164 A19 2.02552 0.00000 -0.00007 0.00286 0.00279 2.02831 A20 2.17524 -0.00002 -0.00096 0.00142 0.00047 2.17571 A21 2.08242 0.00002 0.00103 -0.00429 -0.00326 2.07916 A22 2.12944 0.00000 -0.00023 0.00209 0.00186 2.13130 A23 2.12480 -0.00003 -0.00052 -0.00189 -0.00240 2.12240 A24 2.02895 0.00003 0.00074 -0.00020 0.00054 2.02949 D1 3.14140 -0.00001 0.00001 -0.00075 -0.00074 3.14066 D2 -0.00063 -0.00001 -0.00007 -0.00244 -0.00251 -0.00314 D3 -0.00015 -0.00001 -0.00001 -0.00060 -0.00061 -0.00077 D4 3.14100 -0.00001 -0.00009 -0.00229 -0.00238 3.13862 D5 1.01059 -0.00002 -0.00045 -0.05448 -0.05493 0.95566 D6 -1.03854 -0.00004 -0.00145 -0.05366 -0.05511 -1.09365 D7 3.12773 -0.00003 -0.00094 -0.05364 -0.05458 3.07315 D8 -2.13142 -0.00003 -0.00053 -0.05613 -0.05665 -2.18808 D9 2.10262 -0.00005 -0.00152 -0.05531 -0.05683 2.04579 D10 -0.01429 -0.00003 -0.00101 -0.05529 -0.05630 -0.07059 D11 1.01931 0.00000 0.00089 -0.00055 0.00034 1.01966 D12 -1.01942 0.00000 -0.00091 0.00013 -0.00078 -1.02019 D13 3.14151 0.00000 -0.00001 -0.00033 -0.00034 3.14117 D14 -3.14154 0.00000 -0.00003 0.00033 0.00030 -3.14124 D15 1.10292 0.00000 -0.00183 0.00101 -0.00082 1.10209 D16 -1.01934 0.00000 -0.00093 0.00055 -0.00039 -1.01973 D17 -1.10282 0.00001 0.00183 -0.00065 0.00118 -1.10164 D18 -3.14155 0.00000 0.00003 0.00003 0.00006 -3.14149 D19 1.01938 0.00000 0.00093 -0.00043 0.00050 1.01988 D20 0.00112 0.00000 0.00005 0.00338 0.00343 0.00455 D21 -3.14051 0.00000 0.00005 0.00327 0.00332 -3.13719 D22 2.11814 -0.00001 -0.00045 0.00372 0.00327 2.12140 D23 -1.02349 -0.00001 -0.00046 0.00361 0.00315 -1.02034 D24 -2.11592 0.00001 0.00056 0.00296 0.00352 -2.11240 D25 1.02564 0.00001 0.00055 0.00285 0.00340 1.02904 D26 0.00004 0.00000 0.00001 0.00014 0.00014 0.00019 D27 -3.14155 0.00000 0.00001 0.00015 0.00016 -3.14139 D28 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D29 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.122980 0.001800 NO RMS Displacement 0.026193 0.001200 NO Predicted change in Energy=-6.721917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978112 -0.797851 -0.028182 2 1 0 -1.515369 -1.766902 -0.079261 3 1 0 -3.051236 -0.783336 -0.022662 4 6 0 -1.273564 0.311516 0.024615 5 1 0 -1.786998 1.256373 0.073829 6 6 0 0.242451 0.371767 0.024603 7 1 0 0.627104 -0.162372 -0.838910 8 1 0 0.625330 -0.127312 0.909822 9 6 0 0.770258 1.821226 -0.003403 10 1 0 0.385753 2.355104 0.860431 11 1 0 0.387505 2.320580 -0.888382 12 6 0 2.286358 1.881426 -0.002824 13 1 0 2.799800 0.935392 0.012061 14 6 0 2.990835 2.991998 -0.019169 15 1 0 2.527988 3.962264 -0.034351 16 1 0 4.063949 2.977379 -0.018066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075081 0.000000 3 H 1.073237 1.824690 0.000000 4 C 1.315246 2.095013 2.088314 0.000000 5 H 2.065616 3.039311 2.401671 1.076472 0.000000 6 C 2.510317 2.770310 3.490684 1.517212 2.214410 7 H 2.801475 2.782404 3.818644 2.140744 2.945135 8 H 2.847347 2.872130 3.849290 2.140551 2.903927 9 C 3.796540 4.254939 4.624709 2.541106 2.620035 10 H 4.039631 4.635539 4.737358 2.761915 2.558671 11 H 4.007581 4.580733 4.712612 2.762074 2.605158 12 C 5.036355 5.269655 5.965841 3.890811 4.121746 13 H 5.082735 5.092289 6.098349 4.120883 4.598430 14 C 6.249278 6.554129 7.124590 5.037063 5.084164 15 H 6.554668 7.012424 7.324521 5.270981 5.094375 16 H 7.124533 7.323983 8.047911 5.966380 6.099498 6 7 8 9 10 6 C 0.000000 7 H 1.085779 0.000000 8 H 1.085951 1.749085 0.000000 9 C 1.542821 2.157134 2.156799 0.000000 10 H 2.157029 3.046916 2.494439 1.085855 0.000000 11 H 2.156956 2.494977 3.046683 1.085838 1.749155 12 C 2.541137 2.762114 2.761696 1.517294 2.140533 13 H 2.618753 2.578730 2.581402 2.214493 2.926250 14 C 3.797518 4.026072 4.023522 2.510362 2.822372 15 H 4.256622 4.612299 4.608275 2.770310 2.823610 16 H 4.625460 4.726915 4.724847 3.490745 3.832507 11 12 13 14 15 11 H 0.000000 12 C 2.140727 0.000000 13 H 2.923818 1.076487 0.000000 14 C 2.825537 1.315266 2.065696 0.000000 15 H 2.829517 2.095057 3.039406 1.075115 0.000000 16 H 3.834720 2.088343 2.401810 1.073214 1.824675 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 -3.122264 -0.115230 -0.029489 2 1 0 -3.302990 -1.174059 -0.074422 3 1 0 -3.990614 0.515488 -0.028605 4 6 0 -1.906976 0.385114 0.021533 5 1 0 -1.781613 1.453398 0.064488 6 6 0 -0.633687 -0.439887 0.027722 7 1 0 -0.626597 -1.103233 -0.831835 8 1 0 -0.609574 -1.063116 0.916706 9 6 0 0.633411 0.439735 -0.004276 10 1 0 0.626291 1.102785 0.855605 11 1 0 0.609560 1.063119 -0.893020 12 6 0 1.906740 -0.385352 0.002506 13 1 0 1.780641 -1.454219 0.023652 14 6 0 3.122734 0.115603 -0.015620 15 1 0 3.304142 1.175089 -0.036952 16 1 0 3.991008 -0.515154 -0.009880 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0979441 1.2760007 1.2214150 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 211.2467494359 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= 8.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002811 -0.000102 0.000036 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721953. 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) = -231.685417101 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 -0.000839112 -0.000737201 -0.000222672 2 1 0.000092924 -0.000013191 -0.000068263 3 1 -0.000059001 -0.000229244 0.000037161 4 6 -0.000877065 0.000233807 -0.000006842 5 1 0.000338316 0.000219820 0.000249285 6 6 0.000372673 0.000536206 -0.000195663 7 1 0.000094466 -0.000007887 0.000099048 8 1 0.000112263 0.000259625 0.000198488 9 6 -0.000362292 -0.000544340 -0.000111589 10 1 -0.000118890 -0.000105992 0.000050868 11 1 -0.000136739 -0.000132565 -0.000035777 12 6 0.000917574 -0.000227192 0.000017592 13 1 -0.000326772 -0.000206512 -0.000006685 14 6 0.000804566 0.000735674 -0.000002082 15 1 -0.000087884 -0.000001604 0.000001832 16 1 0.000074974 0.000220594 -0.000004700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917574 RMS 0.000348187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001402041 RMS 0.000378973 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.95D-05 DEPred=-6.72D-06 R= 2.90D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1178D-01 Trust test= 2.90D+00 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.03430 0.00044 0.00237 0.00237 0.01244 Eigenvalues --- 0.01246 0.02660 0.02681 0.02681 0.02682 Eigenvalues --- 0.03974 0.03979 0.05319 0.08698 0.09142 Eigenvalues --- 0.10848 0.12730 0.12733 0.13830 0.15379 Eigenvalues --- 0.16000 0.16000 0.16001 0.18726 0.21142 Eigenvalues --- 0.21967 0.22009 0.25160 0.28538 0.28807 Eigenvalues --- 0.36807 0.37207 0.37220 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37251 0.37455 Eigenvalues --- 0.53667 0.54073 Use linear search instead of GDIIS. RFO step: Lambda=-3.43624175D-02 EMin=-3.42990846D-02 I= 1 Eig= -3.43D-02 Dot1= -8.85D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.85D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.94D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15378162 RMS(Int)= 0.00380902 Iteration 2 RMS(Cart)= 0.00452196 RMS(Int)= 0.00149271 Iteration 3 RMS(Cart)= 0.00001770 RMS(Int)= 0.00149268 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00149268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03161 0.00006 0.00000 -0.02075 -0.02075 2.01086 R2 2.02812 0.00006 0.00000 0.02406 0.02406 2.05219 R3 2.48545 0.00127 0.00000 0.11289 0.11289 2.59834 R4 2.03424 0.00004 0.00000 -0.02229 -0.02229 2.01195 R5 2.86711 0.00136 0.00000 0.10360 0.10360 2.97071 R6 2.05183 -0.00004 0.00000 -0.02889 -0.02889 2.02294 R7 2.05215 0.00008 0.00000 -0.02328 -0.02328 2.02887 R8 2.91551 0.00002 0.00000 0.02600 0.02600 2.94151 R9 2.05197 0.00003 0.00000 -0.02647 -0.02647 2.02550 R10 2.05194 0.00002 0.00000 -0.02708 -0.02708 2.02485 R11 2.86727 0.00140 0.00000 0.11479 0.11479 2.98206 R12 2.03427 0.00003 0.00000 -0.02626 -0.02626 2.00801 R13 2.48549 0.00123 0.00000 0.10772 0.10772 2.59321 R14 2.03167 0.00004 0.00000 -0.02066 -0.02066 2.01101 R15 2.02808 0.00007 0.00000 0.02378 0.02378 2.05186 A1 2.02953 -0.00010 0.00000 -0.09234 -0.09234 1.93720 A2 2.13131 -0.00026 0.00000 0.00878 0.00878 2.14009 A3 2.12235 0.00036 0.00000 0.08355 0.08355 2.20590 A4 2.07908 0.00036 0.00000 -0.10696 -0.10697 1.97211 A5 2.17578 0.00011 0.00000 0.11987 0.11987 2.29565 A6 2.02832 -0.00047 0.00000 -0.01292 -0.01293 2.01539 A7 1.91182 -0.00011 0.00000 0.05421 0.05407 1.96590 A8 1.91138 -0.00012 0.00000 0.05083 0.05118 1.96256 A9 1.95967 0.00068 0.00000 0.07354 0.07115 2.03081 A10 1.87266 0.00014 0.00000 -0.12645 -0.12916 1.74350 A11 1.90344 -0.00029 0.00000 -0.02803 -0.03225 1.87119 A12 1.90281 -0.00032 0.00000 -0.03414 -0.03790 1.86491 A13 1.90322 -0.00031 0.00000 -0.03095 -0.03496 1.86825 A14 1.90313 -0.00033 0.00000 -0.03209 -0.03626 1.86687 A15 1.95962 0.00069 0.00000 0.07962 0.07711 2.03674 A16 1.87282 0.00013 0.00000 -0.12510 -0.12775 1.74507 A17 1.91136 -0.00012 0.00000 0.04751 0.04758 1.95894 A18 1.91164 -0.00009 0.00000 0.05082 0.05086 1.96250 A19 2.02831 -0.00045 0.00000 -0.01003 -0.01003 2.01828 A20 2.17571 0.00011 0.00000 0.12115 0.12115 2.29686 A21 2.07916 0.00034 0.00000 -0.11112 -0.11112 1.96804 A22 2.13130 -0.00026 0.00000 0.00392 0.00392 2.13522 A23 2.12240 0.00035 0.00000 0.08750 0.08750 2.20990 A24 2.02949 -0.00010 0.00000 -0.09142 -0.09142 1.93807 D1 3.14066 -0.00005 0.00000 -0.01195 -0.01205 3.12862 D2 -0.00314 -0.00007 0.00000 -0.01920 -0.01911 -0.02224 D3 -0.00077 -0.00003 0.00000 -0.00871 -0.00880 -0.00957 D4 3.13862 -0.00005 0.00000 -0.01596 -0.01586 3.12276 D5 0.95566 -0.00015 0.00000 -0.12644 -0.12826 0.82740 D6 -1.09365 -0.00018 0.00000 -0.03461 -0.03278 -1.12643 D7 3.07315 -0.00014 0.00000 -0.07540 -0.07523 2.99792 D8 -2.18808 -0.00016 0.00000 -0.13362 -0.13556 -2.32364 D9 2.04579 -0.00020 0.00000 -0.04178 -0.04008 2.00572 D10 -0.07059 -0.00016 0.00000 -0.08258 -0.08253 -0.15312 D11 1.01966 -0.00011 0.00000 -0.09466 -0.09311 0.92655 D12 -1.02019 0.00009 0.00000 0.09061 0.08891 -0.93129 D13 3.14117 -0.00002 0.00000 -0.00373 -0.00377 3.13741 D14 -3.14124 0.00000 0.00000 0.00285 0.00287 -3.13837 D15 1.10209 0.00020 0.00000 0.18812 0.18488 1.28698 D16 -1.01973 0.00009 0.00000 0.09377 0.09221 -0.92751 D17 -1.10164 -0.00018 0.00000 -0.18353 -0.18026 -1.28190 D18 -3.14149 0.00002 0.00000 0.00174 0.00175 -3.13974 D19 1.01988 -0.00009 0.00000 -0.09260 -0.09092 0.92896 D20 0.00455 0.00001 0.00000 0.00298 0.00306 0.00761 D21 -3.13719 0.00001 0.00000 0.00289 0.00297 -3.13422 D22 2.12140 -0.00001 0.00000 0.04958 0.05144 2.17284 D23 -1.02034 -0.00001 0.00000 0.04949 0.05135 -0.96899 D24 -2.11240 0.00003 0.00000 -0.04452 -0.04645 -2.15885 D25 1.02904 0.00003 0.00000 -0.04461 -0.04654 0.98250 D26 0.00019 0.00000 0.00000 0.00020 0.00020 0.00039 D27 -3.14139 0.00000 0.00000 0.00023 0.00023 -3.14116 D28 -3.14156 0.00000 0.00000 0.00012 0.00012 -3.14144 D29 0.00005 0.00000 0.00000 0.00015 0.00015 0.00020 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.479436 0.001800 NO RMS Displacement 0.153173 0.001200 NO Predicted change in Energy=-7.087771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152064 -0.882696 -0.057723 2 1 0 -1.769075 -1.867469 -0.183635 3 1 0 -3.237699 -0.887901 -0.031235 4 6 0 -1.338778 0.220832 0.048928 5 1 0 -1.882861 1.129514 0.157588 6 6 0 0.226546 0.365902 0.048877 7 1 0 0.691214 -0.183258 -0.743879 8 1 0 0.682479 -0.111190 0.895751 9 6 0 0.786048 1.817385 -0.006709 10 1 0 0.321642 2.363802 0.789920 11 1 0 0.330651 2.295889 -0.850375 12 6 0 2.356431 1.972545 -0.001235 13 1 0 2.908006 1.064971 0.033038 14 6 0 3.162387 3.082737 -0.033324 15 1 0 2.769031 4.070905 -0.069125 16 1 0 4.248094 3.095284 -0.026709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064101 0.000000 3 H 1.085971 1.771902 0.000000 4 C 1.374984 2.144817 2.200367 0.000000 5 H 2.041524 3.018491 2.437458 1.064677 0.000000 6 C 2.688521 3.004083 3.685029 1.572033 2.246001 7 H 3.007366 3.033721 4.054718 2.216460 3.026858 8 H 3.088522 3.203078 4.102485 2.216491 2.943672 9 C 3.990682 4.487550 4.848682 2.658377 2.761021 10 H 4.168629 4.818979 4.890478 2.810407 2.604447 11 H 4.110422 4.710302 4.851869 2.810979 2.697416 12 C 5.336864 5.639040 6.283100 4.089693 4.325219 13 H 5.422725 5.524603 6.448839 4.329896 4.792920 14 C 6.630885 6.989024 7.531738 5.334581 5.413507 15 H 6.982511 7.474744 7.789223 5.631261 5.508473 16 H 7.535735 7.801273 8.479557 6.283418 6.441027 6 7 8 9 10 6 C 0.000000 7 H 1.070492 0.000000 8 H 1.073633 1.641236 0.000000 9 C 1.556578 2.134241 2.131798 0.000000 10 H 2.133024 2.996103 2.503395 1.071849 0.000000 11 H 2.131746 2.507492 2.994457 1.071506 1.641725 12 C 2.668374 2.823465 2.819335 1.578039 2.217965 13 H 2.771132 2.660046 2.660939 2.251757 2.991505 14 C 4.000889 4.156718 4.149011 2.692361 3.043752 15 H 4.495019 4.782313 4.772274 3.002410 3.105136 16 H 4.860873 4.890252 4.883238 3.690418 4.076637 11 12 13 14 15 11 H 0.000000 12 C 2.220219 0.000000 13 H 2.989705 1.062591 0.000000 14 C 3.050480 1.372268 2.034820 0.000000 15 H 3.115563 2.139617 3.010878 1.064183 0.000000 16 H 4.082134 2.199905 2.433429 1.085800 1.772361 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 -3.312880 -0.098828 -0.058789 2 1 0 -3.563247 -1.126572 -0.174418 3 1 0 -4.205574 0.519277 -0.039387 4 6 0 -2.014084 0.340538 0.044494 5 1 0 -1.939324 1.398063 0.142415 6 6 0 -0.648150 -0.437556 0.053572 7 1 0 -0.581373 -1.161947 -0.731763 8 1 0 -0.548642 -1.081126 0.907155 9 6 0 0.642209 0.430716 -0.009781 10 1 0 0.574070 1.152749 0.779450 11 1 0 0.543946 1.075169 -0.860164 12 6 0 2.018064 -0.341951 0.004775 13 1 0 1.949957 -1.401401 0.049821 14 6 0 3.314793 0.105657 -0.030775 15 1 0 3.558749 1.140470 -0.076946 16 1 0 4.211725 -0.506135 -0.017134 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3809435 1.1378371 1.0964159 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 204.1907655550 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002200 -0.000198 -0.001975 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721377. 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) = -231.655449401 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0040 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 0.043281634 0.035504253 0.002486390 2 1 0.009819798 -0.006826173 -0.000549035 3 1 0.009901732 0.015188294 0.001195899 4 6 -0.026656846 -0.036953180 -0.003791940 5 1 0.001535422 0.013223157 0.002196757 6 6 0.006430765 -0.013726057 0.000229538 7 1 -0.006618090 -0.005316153 -0.018334205 8 1 -0.008264222 -0.002795089 0.017371080 9 6 -0.003951786 0.014512191 -0.000733466 10 1 0.006945046 0.004758857 0.017716326 11 1 0.007448394 0.003582364 -0.018155904 12 6 0.023474971 0.035405149 -0.001116642 13 1 -0.001209251 -0.015338921 0.000491312 14 6 -0.043036972 -0.032801323 0.000836214 15 1 -0.009373741 0.007046627 -0.000310653 16 1 -0.009726853 -0.015463996 0.000468329 ------------------------------------------------------------------- Cartesian Forces: Max 0.043281634 RMS 0.016679964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072714643 RMS 0.017138175 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 1 2 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00237 0.00237 0.01188 0.01190 Eigenvalues --- 0.02660 0.02681 0.02681 0.02682 0.03279 Eigenvalues --- 0.03302 0.05122 0.05230 0.09898 0.10014 Eigenvalues --- 0.13298 0.13330 0.14460 0.14609 0.16000 Eigenvalues --- 0.16000 0.16001 0.16610 0.20135 0.21764 Eigenvalues --- 0.22001 0.24616 0.28443 0.28653 0.32225 Eigenvalues --- 0.37201 0.37209 0.37226 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37453 0.38487 Eigenvalues --- 0.53930 0.62853 RFO step: Lambda=-3.14009566D-04 EMin= 1.70479364D-05 Quartic linear search produced a step of -0.98674. Iteration 1 RMS(Cart)= 0.17122911 RMS(Int)= 0.03421363 Iteration 2 RMS(Cart)= 0.05467132 RMS(Int)= 0.00135356 Iteration 3 RMS(Cart)= 0.00195667 RMS(Int)= 0.00019283 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00019283 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01086 0.00992 0.02047 -0.00160 0.01888 2.02974 R2 2.05219 -0.00994 -0.02375 0.00121 -0.02254 2.02965 R3 2.59834 -0.07271 -0.11139 0.00538 -0.10601 2.49233 R4 2.01195 0.01073 0.02199 -0.00068 0.02131 2.03326 R5 2.97071 -0.03958 -0.10222 -0.00589 -0.10811 2.86260 R6 2.02294 0.01343 0.02851 -0.00302 0.02549 2.04843 R7 2.02887 0.01143 0.02297 0.00061 0.02358 2.05245 R8 2.94151 -0.00896 -0.02565 0.00337 -0.02228 2.91923 R9 2.02550 0.01258 0.02612 -0.00127 0.02484 2.05034 R10 2.02485 0.01273 0.02672 -0.00166 0.02506 2.04992 R11 2.98206 -0.04176 -0.11327 -0.00284 -0.11611 2.86595 R12 2.00801 0.01249 0.02591 -0.00095 0.02496 2.03297 R13 2.59321 -0.06986 -0.10629 0.00507 -0.10122 2.49199 R14 2.01101 0.01002 0.02039 -0.00136 0.01903 2.03004 R15 2.05186 -0.00990 -0.02347 0.00112 -0.02235 2.02951 A1 1.93720 0.01488 0.09111 -0.00077 0.09034 2.02754 A2 2.14009 0.00144 -0.00867 0.00364 -0.00502 2.13506 A3 2.20590 -0.01632 -0.08244 -0.00287 -0.08531 2.12058 A4 1.97211 0.02104 0.10555 -0.00894 0.09660 2.06872 A5 2.29565 -0.02567 -0.11828 0.00613 -0.11216 2.18349 A6 2.01539 0.00463 0.01276 0.00270 0.01545 2.03084 A7 1.96590 -0.00119 -0.05336 -0.00055 -0.05374 1.91215 A8 1.96256 -0.00198 -0.05050 -0.00404 -0.05483 1.90772 A9 2.03081 -0.01802 -0.07020 -0.00585 -0.07642 1.95439 A10 1.74350 0.00495 0.12744 0.01124 0.13855 1.88205 A11 1.87119 0.00998 0.03182 0.00371 0.03524 1.90643 A12 1.86491 0.01058 0.03739 -0.00186 0.03475 1.89966 A13 1.86825 0.01037 0.03450 0.00089 0.03483 1.90308 A14 1.86687 0.01079 0.03578 0.00008 0.03543 1.90231 A15 2.03674 -0.01908 -0.07609 -0.00536 -0.08182 1.95492 A16 1.74507 0.00472 0.12605 0.01093 0.13688 1.88195 A17 1.95894 -0.00099 -0.04695 -0.00334 -0.05041 1.90853 A18 1.96250 -0.00135 -0.05019 -0.00063 -0.05090 1.91161 A19 2.01828 0.00408 0.00990 0.00381 0.01371 2.03199 A20 2.29686 -0.02623 -0.11955 0.00579 -0.11376 2.18310 A21 1.96804 0.02215 0.10964 -0.00960 0.10005 2.06809 A22 2.13522 0.00232 -0.00387 0.00362 -0.00024 2.13497 A23 2.20990 -0.01692 -0.08634 -0.00275 -0.08908 2.12081 A24 1.93807 0.01460 0.09020 -0.00088 0.08933 2.02740 D1 3.12862 0.00043 0.01189 -0.00855 0.00354 3.13215 D2 -0.02224 0.00041 0.01885 -0.02424 -0.00559 -0.02783 D3 -0.00957 0.00028 0.00868 -0.00726 0.00162 -0.00795 D4 3.12276 0.00026 0.01565 -0.02296 -0.00751 3.11525 D5 0.82740 0.00189 0.12656 -0.37081 -0.24457 0.58283 D6 -1.12643 -0.00233 0.03234 -0.38199 -0.34947 -1.47590 D7 2.99792 -0.00041 0.07423 -0.37105 -0.29708 2.70084 D8 -2.32364 0.00193 0.13376 -0.38687 -0.25315 -2.57679 D9 2.00572 -0.00229 0.03955 -0.39804 -0.35805 1.64766 D10 -0.15312 -0.00037 0.08144 -0.38710 -0.30566 -0.45878 D11 0.92655 0.00682 0.09187 0.00374 0.09577 1.02232 D12 -0.93129 -0.00713 -0.08773 -0.00893 -0.09665 -1.02794 D13 3.13741 -0.00008 0.00372 -0.00407 -0.00029 3.13711 D14 -3.13837 0.00000 -0.00283 0.00170 -0.00119 -3.13956 D15 1.28698 -0.01395 -0.18243 -0.01096 -0.19362 1.09336 D16 -0.92751 -0.00690 -0.09099 -0.00611 -0.09726 -1.02477 D17 -1.28190 0.01398 0.17787 0.01507 0.19311 -1.08879 D18 -3.13974 0.00002 -0.00173 0.00241 0.00068 -3.13906 D19 0.92896 0.00708 0.08972 0.00726 0.09704 1.02599 D20 0.00761 0.00006 -0.00302 0.02147 0.01838 0.02599 D21 -3.13422 0.00007 -0.00293 0.02055 0.01756 -3.11666 D22 2.17284 -0.00224 -0.05075 0.01530 -0.03521 2.13763 D23 -0.96899 -0.00224 -0.05067 0.01437 -0.03603 -1.00502 D24 -2.15885 0.00219 0.04584 0.02643 0.07207 -2.08678 D25 0.98250 0.00220 0.04592 0.02550 0.07125 1.05375 D26 0.00039 -0.00001 -0.00020 0.00106 0.00087 0.00126 D27 -3.14116 -0.00001 -0.00023 0.00123 0.00101 -3.14015 D28 -3.14144 -0.00001 -0.00012 0.00016 0.00002 -3.14141 D29 0.00020 -0.00001 -0.00015 0.00033 0.00017 0.00037 Item Value Threshold Converged? Maximum Force 0.072715 0.000450 NO RMS Force 0.017138 0.000300 NO Maximum Displacement 0.637793 0.001800 NO RMS Displacement 0.206930 0.001200 NO Predicted change in Energy=-8.705835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972500 -0.764772 -0.182675 2 1 0 -1.517677 -1.677046 -0.521141 3 1 0 -3.045630 -0.758364 -0.138811 4 6 0 -1.262470 0.292542 0.159961 5 1 0 -1.781948 1.177990 0.482141 6 6 0 0.250722 0.362846 0.160491 7 1 0 0.642744 -0.249965 -0.643122 8 1 0 0.628366 -0.035957 1.097496 9 6 0 0.762285 1.810730 -0.007759 10 1 0 0.369838 2.420772 0.799118 11 1 0 0.384344 2.212411 -0.941857 12 6 0 2.277160 1.882654 -0.001066 13 1 0 2.800462 0.947230 0.091048 14 6 0 2.983733 2.991712 -0.099672 15 1 0 2.525077 3.958533 -0.194057 16 1 0 4.057544 2.975938 -0.089944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074090 0.000000 3 H 1.074045 1.823402 0.000000 4 C 1.318884 2.099597 2.091250 0.000000 5 H 2.062186 3.037704 2.394147 1.075953 0.000000 6 C 2.516346 2.784423 3.494656 1.514823 2.213518 7 H 2.704910 2.592076 3.757246 2.137544 3.030578 8 H 2.989066 3.149390 3.943168 2.135917 2.768022 9 C 3.760698 4.198377 4.595392 2.536268 2.667111 10 H 4.074083 4.700841 4.759415 2.757229 2.505028 11 H 3.872297 4.350007 4.608156 2.758966 2.791168 12 C 5.010136 5.229028 5.943571 3.883731 4.148060 13 H 5.078094 5.089982 6.094150 4.115917 4.604854 14 C 6.219510 6.499048 7.100550 5.038170 5.132232 15 H 6.522112 6.943385 7.299654 5.283023 5.170989 16 H 7.096686 7.274564 8.025115 5.963691 6.136739 6 7 8 9 10 6 C 0.000000 7 H 1.083980 0.000000 8 H 1.086111 1.753784 0.000000 9 C 1.544789 2.159732 2.156334 0.000000 10 H 2.158030 3.047519 2.488249 1.084996 0.000000 11 H 2.157294 2.493854 3.045270 1.084770 1.753459 12 C 2.538183 2.762538 2.757976 1.516597 2.137228 13 H 2.616773 2.574495 2.587971 2.215753 2.929269 14 C 3.801049 4.035348 4.018426 2.517538 2.822453 15 H 4.269352 4.632094 4.606688 2.784817 2.827748 16 H 4.624162 4.730044 4.716014 3.496170 3.833773 11 12 13 14 15 11 H 0.000000 12 C 2.139295 0.000000 13 H 2.916367 1.075801 0.000000 14 C 2.841374 1.318703 2.061521 0.000000 15 H 2.861973 2.099520 3.037280 1.074252 0.000000 16 H 3.847224 2.091157 2.393465 1.073972 1.823400 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 -3.097734 -0.104090 -0.189659 2 1 0 -3.249386 -1.124095 -0.490093 3 1 0 -3.972078 0.519426 -0.171741 4 6 0 -1.909731 0.365330 0.138593 5 1 0 -1.826356 1.399935 0.421993 6 6 0 -0.631381 -0.446645 0.173325 7 1 0 -0.660952 -1.203362 -0.602252 8 1 0 -0.554280 -0.954176 1.130459 9 6 0 0.620233 0.436768 -0.025209 10 1 0 0.647856 1.191588 0.753701 11 1 0 0.544538 0.946932 -0.979530 12 6 0 1.900877 -0.374617 0.015675 13 1 0 1.790784 -1.436578 0.147833 14 6 0 3.116984 0.122374 -0.098605 15 1 0 3.298025 1.172773 -0.232408 16 1 0 3.986358 -0.507161 -0.062677 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1284973 1.2803416 1.2323675 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 211.2481796032 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= 8.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.016206 -0.000525 -0.001013 Ang= 1.86 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.015581 -0.000083 0.001006 Ang= 1.79 deg. Keep R1 ints in memory in canonical form, NReq=4722008. 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) = -231.686569744 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 0.001408314 0.003014069 -0.000262140 2 1 0.000736671 -0.000285577 -0.000047878 3 1 0.000504160 0.000029078 -0.000205287 4 6 -0.003861806 -0.004314302 -0.000547406 5 1 0.001165384 0.000965425 0.001633706 6 6 -0.002329177 0.002233973 -0.000995248 7 1 0.000713819 -0.001250888 0.000450245 8 1 0.000449023 0.000212458 0.000497996 9 6 0.001181838 -0.001937124 -0.000345203 10 1 -0.000836703 0.000546516 -0.000198313 11 1 -0.000791485 0.000472135 0.000038800 12 6 0.005084238 0.003844240 -0.000322016 13 1 -0.000815872 -0.001226192 0.000050836 14 6 -0.001407448 -0.002697046 0.000289703 15 1 -0.000710865 0.000393456 -0.000037173 16 1 -0.000490089 -0.000000221 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.005084238 RMS 0.001615839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003502983 RMS 0.000889558 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 DE= -1.15D-03 DEPred=-8.71D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 8.4853D-01 2.8289D+00 Trust test= 1.32D+00 RLast= 9.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00171 0.00236 0.00237 0.01223 0.01237 Eigenvalues --- 0.02594 0.02681 0.02681 0.02681 0.03953 Eigenvalues --- 0.04029 0.05000 0.05329 0.07713 0.09080 Eigenvalues --- 0.09338 0.12686 0.12690 0.14526 0.15985 Eigenvalues --- 0.16000 0.16000 0.16519 0.19627 0.21528 Eigenvalues --- 0.21975 0.22005 0.24811 0.28419 0.29199 Eigenvalues --- 0.37115 0.37208 0.37222 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37340 0.38136 Eigenvalues --- 0.53918 0.55980 RFO step: Lambda=-3.08933920D-03 EMin=-1.71100563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09411914 RMS(Int)= 0.06237992 Iteration 2 RMS(Cart)= 0.09737492 RMS(Int)= 0.00540531 Iteration 3 RMS(Cart)= 0.00796540 RMS(Int)= 0.00003678 Iteration 4 RMS(Cart)= 0.00004284 RMS(Int)= 0.00002092 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02974 0.00057 0.00000 0.00136 0.00136 2.03110 R2 2.02965 -0.00051 0.00000 -0.00170 -0.00170 2.02795 R3 2.49233 -0.00350 0.00000 -0.00837 -0.00837 2.48396 R4 2.03326 0.00072 0.00000 0.00326 0.00326 2.03652 R5 2.86260 0.00007 0.00000 -0.00695 -0.00695 2.85565 R6 2.04843 0.00063 0.00000 0.00004 0.00004 2.04847 R7 2.05245 0.00051 0.00000 0.00282 0.00282 2.05528 R8 2.91923 -0.00011 0.00000 0.00114 0.00114 2.92037 R9 2.05034 0.00046 0.00000 0.00062 0.00062 2.05097 R10 2.04992 0.00042 0.00000 -0.00003 -0.00003 2.04988 R11 2.86595 0.00167 0.00000 0.01002 0.01002 2.87598 R12 2.03297 0.00067 0.00000 0.00252 0.00252 2.03549 R13 2.49199 -0.00335 0.00000 -0.00809 -0.00809 2.48389 R14 2.03004 0.00066 0.00000 0.00223 0.00223 2.03227 R15 2.02951 -0.00049 0.00000 -0.00167 -0.00167 2.02784 A1 2.02754 0.00035 0.00000 0.00192 0.00192 2.02945 A2 2.13506 -0.00076 0.00000 -0.00629 -0.00630 2.12876 A3 2.12058 0.00041 0.00000 0.00436 0.00435 2.12494 A4 2.06872 0.00232 0.00000 0.02216 0.02215 2.09087 A5 2.18349 -0.00116 0.00000 -0.00616 -0.00617 2.17732 A6 2.03084 -0.00115 0.00000 -0.01586 -0.01587 2.01497 A7 1.91215 -0.00006 0.00000 0.00492 0.00490 1.91705 A8 1.90772 -0.00025 0.00000 -0.00396 -0.00396 1.90377 A9 1.95439 0.00096 0.00000 0.00234 0.00232 1.95671 A10 1.88205 -0.00022 0.00000 -0.00544 -0.00543 1.87661 A11 1.90643 -0.00028 0.00000 0.00396 0.00393 1.91036 A12 1.89966 -0.00019 0.00000 -0.00217 -0.00217 1.89749 A13 1.90308 -0.00037 0.00000 -0.00222 -0.00225 1.90084 A14 1.90231 -0.00038 0.00000 -0.00298 -0.00301 1.89930 A15 1.95492 0.00107 0.00000 0.00553 0.00552 1.96044 A16 1.88195 -0.00031 0.00000 -0.01090 -0.01092 1.87103 A17 1.90853 -0.00003 0.00000 0.00364 0.00364 1.91216 A18 1.91161 -0.00003 0.00000 0.00623 0.00623 1.91783 A19 2.03199 -0.00066 0.00000 -0.00771 -0.00771 2.02428 A20 2.18310 -0.00134 0.00000 -0.00837 -0.00837 2.17473 A21 2.06809 0.00200 0.00000 0.01608 0.01608 2.08418 A22 2.13497 -0.00064 0.00000 -0.00469 -0.00469 2.13028 A23 2.12081 0.00031 0.00000 0.00316 0.00316 2.12397 A24 2.02740 0.00033 0.00000 0.00153 0.00153 2.02893 D1 3.13215 0.00001 0.00000 -0.01179 -0.01185 3.12030 D2 -0.02783 0.00013 0.00000 -0.00198 -0.00192 -0.02974 D3 -0.00795 0.00010 0.00000 -0.00433 -0.00439 -0.01234 D4 3.11525 0.00022 0.00000 0.00548 0.00554 3.12080 D5 0.58283 -0.00111 0.00000 -0.41796 -0.41793 0.16490 D6 -1.47590 -0.00066 0.00000 -0.41192 -0.41188 -1.88778 D7 2.70084 -0.00087 0.00000 -0.40802 -0.40797 2.29287 D8 -2.57679 -0.00095 0.00000 -0.40798 -0.40803 -2.98481 D9 1.64766 -0.00051 0.00000 -0.40193 -0.40197 1.24569 D10 -0.45878 -0.00072 0.00000 -0.39803 -0.39806 -0.85685 D11 1.02232 -0.00048 0.00000 -0.01789 -0.01789 1.00444 D12 -1.02794 0.00033 0.00000 -0.00185 -0.00187 -1.02981 D13 3.13711 -0.00008 0.00000 -0.01125 -0.01125 3.12586 D14 -3.13956 -0.00012 0.00000 -0.00742 -0.00740 3.13622 D15 1.09336 0.00069 0.00000 0.00862 0.00861 1.10197 D16 -1.02477 0.00029 0.00000 -0.00078 -0.00077 -1.02554 D17 -1.08879 -0.00065 0.00000 -0.01295 -0.01294 -1.10174 D18 -3.13906 0.00015 0.00000 0.00308 0.00307 -3.13599 D19 1.02599 -0.00025 0.00000 -0.00631 -0.00631 1.01968 D20 0.02599 0.00004 0.00000 0.02046 0.02047 0.04646 D21 -3.11666 0.00004 0.00000 0.02026 0.02026 -3.09640 D22 2.13763 0.00024 0.00000 0.02375 0.02376 2.16139 D23 -1.00502 0.00025 0.00000 0.02354 0.02355 -0.98147 D24 -2.08678 -0.00017 0.00000 0.01632 0.01631 -2.07047 D25 1.05375 -0.00017 0.00000 0.01611 0.01610 1.06985 D26 0.00126 0.00000 0.00000 0.00090 0.00090 0.00216 D27 -3.14015 0.00000 0.00000 0.00055 0.00055 -3.13960 D28 -3.14141 0.00001 0.00000 0.00067 0.00067 -3.14074 D29 0.00037 0.00000 0.00000 0.00032 0.00032 0.00069 Item Value Threshold Converged? Maximum Force 0.003503 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.779062 0.001800 NO RMS Displacement 0.193848 0.001200 NO Predicted change in Energy=-2.963879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948240 -0.662610 -0.331024 2 1 0 -1.479685 -1.419455 -0.933403 3 1 0 -3.019841 -0.691110 -0.280986 4 6 0 -1.250372 0.253883 0.302075 5 1 0 -1.757536 1.008418 0.880743 6 6 0 0.258182 0.342287 0.299615 7 1 0 0.666130 -0.350793 -0.427211 8 1 0 0.633038 0.049396 1.277666 9 6 0 0.756649 1.770820 -0.015132 10 1 0 0.338930 2.457728 0.713978 11 1 0 0.378960 2.066862 -0.987962 12 6 0 2.275191 1.870280 0.002744 13 1 0 2.806258 0.950484 0.182096 14 6 0 2.952731 2.981022 -0.184046 15 1 0 2.466162 3.922746 -0.365594 16 1 0 4.025496 2.997294 -0.163409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074811 0.000000 3 H 1.073147 1.824340 0.000000 4 C 1.314455 2.092617 2.089017 0.000000 5 H 2.072940 3.043500 2.414834 1.077681 0.000000 6 C 2.505158 2.764823 3.485748 1.511144 2.201036 7 H 2.634656 2.450059 3.704535 2.137867 3.071215 8 H 3.123752 3.392630 4.039959 2.130921 2.606169 9 C 3.652094 4.002782 4.515934 2.535716 2.775784 10 H 4.007453 4.588438 4.710252 2.748177 2.554110 11 H 3.646565 3.951194 4.433742 2.757863 3.029353 12 C 4.936021 5.079155 5.888853 3.889979 4.216228 13 H 5.046842 5.022972 6.070643 4.117754 4.617324 14 C 6.108778 6.290631 7.011816 5.033853 5.216470 15 H 6.365031 6.665675 7.168755 5.264880 5.280747 16 H 7.007746 7.099829 7.953296 5.964710 6.203978 6 7 8 9 10 6 C 0.000000 7 H 1.084001 0.000000 8 H 1.087606 1.751528 0.000000 9 C 1.545394 2.163156 2.156365 0.000000 10 H 2.157152 3.049125 2.490845 1.085326 0.000000 11 H 2.155597 2.498391 3.044305 1.084752 1.746705 12 C 2.547787 2.776167 2.763641 1.521901 2.144774 13 H 2.622290 2.577736 2.595211 2.216471 2.939794 14 C 3.802294 4.048291 4.013977 2.513144 2.812870 15 H 4.258798 4.637569 4.589498 2.770567 2.799441 16 H 4.632073 4.750222 4.719700 3.494507 3.827755 11 12 13 14 15 11 H 0.000000 12 C 2.148450 0.000000 13 H 2.916695 1.077136 0.000000 14 C 2.847151 1.314419 2.068477 0.000000 15 H 2.861479 2.093982 3.041376 1.075432 0.000000 16 H 3.852637 2.088380 2.407352 1.073087 1.824517 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 -3.015918 -0.054145 -0.360472 2 1 0 -3.056170 -0.951061 -0.951353 3 1 0 -3.914064 0.532129 -0.324950 4 6 0 -1.925567 0.311564 0.276069 5 1 0 -1.918212 1.228209 0.842727 6 6 0 -0.634260 -0.473147 0.293716 7 1 0 -0.687185 -1.284806 -0.422850 8 1 0 -0.499745 -0.914212 1.278731 9 6 0 0.590271 0.414591 -0.023598 10 1 0 0.631632 1.226755 0.695159 11 1 0 0.455176 0.859925 -1.003452 12 6 0 1.895926 -0.366433 0.014448 13 1 0 1.808581 -1.422588 0.207142 14 6 0 3.086152 0.159783 -0.170368 15 1 0 3.222586 1.208657 -0.364792 16 1 0 3.977772 -0.436278 -0.135127 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9345741 1.2998647 1.2673602 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 211.7084258866 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= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.012694 0.000700 -0.002847 Ang= -1.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722109. 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) = -231.688496782 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.001554830 -0.000405943 -0.002208763 2 1 0.000063509 -0.000285314 0.000784845 3 1 -0.000226453 0.000089902 -0.000331736 4 6 0.002223640 0.001585630 0.001164137 5 1 0.000100278 -0.001149983 0.000723325 6 6 -0.000542170 0.000224234 0.000341153 7 1 0.000102391 -0.000711292 -0.000195528 8 1 0.000199896 0.000529152 0.000114198 9 6 0.000373955 -0.000389428 -0.000128134 10 1 0.000141751 0.000494343 0.000210233 11 1 0.000252356 -0.000112104 -0.000460752 12 6 -0.002198424 -0.001919094 0.000390313 13 1 -0.000182884 0.000393655 -0.000222531 14 6 0.001005421 0.001771633 -0.000186035 15 1 0.000040085 -0.000205905 0.000051010 16 1 0.000201479 0.000090514 -0.000045735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223640 RMS 0.000847088 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 0.002176886 RMS 0.000495029 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.93D-03 DEPred=-2.96D-03 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0040D+00 Trust test= 6.50D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00237 0.00240 0.01249 0.01252 Eigenvalues --- 0.02635 0.02681 0.02681 0.02708 0.03948 Eigenvalues --- 0.03974 0.05027 0.05343 0.09023 0.09281 Eigenvalues --- 0.09510 0.12721 0.12744 0.14609 0.16000 Eigenvalues --- 0.16000 0.16022 0.16664 0.19827 0.21970 Eigenvalues --- 0.21995 0.22390 0.24835 0.28677 0.29366 Eigenvalues --- 0.37133 0.37211 0.37226 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37454 0.38948 Eigenvalues --- 0.53932 0.64867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-8.89981135D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.16427 -1.16427 Iteration 1 RMS(Cart)= 0.09411621 RMS(Int)= 0.15528920 Iteration 2 RMS(Cart)= 0.09882725 RMS(Int)= 0.09604031 Iteration 3 RMS(Cart)= 0.09887325 RMS(Int)= 0.03683583 Iteration 4 RMS(Cart)= 0.06112838 RMS(Int)= 0.00181617 Iteration 5 RMS(Cart)= 0.00250110 RMS(Int)= 0.00005505 Iteration 6 RMS(Cart)= 0.00000293 RMS(Int)= 0.00005500 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 -0.00021 0.00159 -0.00227 -0.00069 2.03041 R2 2.02795 0.00021 -0.00197 0.00158 -0.00039 2.02756 R3 2.48396 0.00218 -0.00975 0.00533 -0.00442 2.47954 R4 2.03652 -0.00046 0.00380 -0.00287 0.00093 2.03745 R5 2.85565 -0.00060 -0.00809 -0.01865 -0.02675 2.82890 R6 2.04847 0.00062 0.00005 0.00260 0.00265 2.05111 R7 2.05528 0.00003 0.00329 0.00052 0.00380 2.05908 R8 2.92037 0.00008 0.00133 0.00327 0.00460 2.92497 R9 2.05097 0.00040 0.00073 0.00178 0.00251 2.05348 R10 2.04988 0.00029 -0.00004 0.00098 0.00094 2.05083 R11 2.87598 -0.00112 0.01167 -0.01957 -0.00790 2.86807 R12 2.03549 -0.00046 0.00294 -0.00298 -0.00004 2.03545 R13 2.48389 0.00207 -0.00942 0.00492 -0.00450 2.47939 R14 2.03227 -0.00021 0.00260 -0.00191 0.00068 2.03295 R15 2.02784 0.00020 -0.00195 0.00140 -0.00054 2.02730 A1 2.02945 0.00000 0.00223 -0.00010 0.00205 2.03151 A2 2.12876 -0.00025 -0.00734 0.00217 -0.00524 2.12352 A3 2.12494 0.00025 0.00507 -0.00185 0.00314 2.12808 A4 2.09087 -0.00047 0.02579 -0.01582 0.00987 2.10074 A5 2.17732 0.00055 -0.00719 0.00982 0.00254 2.17986 A6 2.01497 -0.00008 -0.01848 0.00608 -0.01248 2.00249 A7 1.91705 0.00013 0.00571 -0.00172 0.00398 1.92103 A8 1.90377 0.00039 -0.00461 0.00651 0.00190 1.90567 A9 1.95671 -0.00073 0.00270 -0.01280 -0.01012 1.94659 A10 1.87661 -0.00006 -0.00633 0.00319 -0.00313 1.87348 A11 1.91036 0.00018 0.00458 0.00191 0.00647 1.91683 A12 1.89749 0.00011 -0.00252 0.00364 0.00110 1.89860 A13 1.90084 0.00026 -0.00262 0.00929 0.00664 1.90748 A14 1.89930 -0.00001 -0.00351 0.00133 -0.00222 1.89708 A15 1.96044 0.00012 0.00642 -0.00391 0.00249 1.96292 A16 1.87103 0.00011 -0.01272 0.00464 -0.00810 1.86293 A17 1.91216 -0.00028 0.00424 -0.00513 -0.00091 1.91125 A18 1.91783 -0.00019 0.00725 -0.00565 0.00159 1.91943 A19 2.02428 -0.00001 -0.00898 0.00743 -0.00156 2.02272 A20 2.17473 0.00011 -0.00975 0.00491 -0.00484 2.16990 A21 2.08418 -0.00011 0.01873 -0.01235 0.00638 2.09055 A22 2.13028 -0.00015 -0.00546 0.00360 -0.00186 2.12843 A23 2.12397 0.00017 0.00368 -0.00300 0.00068 2.12465 A24 2.02893 -0.00002 0.00178 -0.00060 0.00118 2.03011 D1 3.12030 0.00064 -0.01380 0.04480 0.03085 -3.13203 D2 -0.02974 0.00074 -0.00223 0.05707 0.05498 0.02524 D3 -0.01234 0.00024 -0.00511 0.01263 0.00737 -0.00498 D4 3.12080 0.00034 0.00645 0.02490 0.03150 -3.13089 D5 0.16490 -0.00043 -0.48659 -0.24802 -0.73451 -0.56961 D6 -1.88778 -0.00067 -0.47954 -0.25472 -0.73415 -2.62193 D7 2.29287 -0.00060 -0.47499 -0.25548 -0.73036 1.56251 D8 -2.98481 -0.00034 -0.47505 -0.23633 -0.71150 2.58687 D9 1.24569 -0.00057 -0.46800 -0.24302 -0.71113 0.53456 D10 -0.85685 -0.00051 -0.46346 -0.24378 -0.70734 -1.56419 D11 1.00444 0.00017 -0.02083 -0.02890 -0.04972 0.95471 D12 -1.02981 -0.00009 -0.00218 -0.04030 -0.04249 -1.07230 D13 3.12586 0.00008 -0.01310 -0.03150 -0.04460 3.08126 D14 3.13622 -0.00002 -0.00862 -0.03835 -0.04697 3.08925 D15 1.10197 -0.00029 0.01003 -0.04975 -0.03974 1.06224 D16 -1.02554 -0.00012 -0.00089 -0.04096 -0.04184 -1.06738 D17 -1.10174 0.00007 -0.01507 -0.03137 -0.04644 -1.14818 D18 -3.13599 -0.00019 0.00358 -0.04277 -0.03921 3.10799 D19 1.01968 -0.00002 -0.00735 -0.03398 -0.04132 0.97837 D20 0.04646 0.00000 0.02383 0.06354 0.08738 0.13383 D21 -3.09640 -0.00003 0.02359 0.05869 0.08230 -3.01411 D22 2.16139 0.00021 0.02767 0.06917 0.09684 2.25823 D23 -0.98147 0.00019 0.02742 0.06432 0.09176 -0.88971 D24 -2.07047 0.00007 0.01899 0.06844 0.08740 -1.98307 D25 1.06985 0.00004 0.01874 0.06359 0.08232 1.15217 D26 0.00216 0.00002 0.00105 0.00366 0.00472 0.00688 D27 -3.13960 0.00004 0.00064 0.00514 0.00579 -3.13381 D28 -3.14074 0.00000 0.00078 -0.00133 -0.00055 -3.14130 D29 0.00069 0.00002 0.00037 0.00015 0.00052 0.00121 Item Value Threshold Converged? Maximum Force 0.002177 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 1.312184 0.001800 NO RMS Displacement 0.338581 0.001200 NO Predicted change in Energy=-1.202531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892557 -0.359859 -0.502033 2 1 0 -1.423144 -0.725077 -1.396854 3 1 0 -2.962304 -0.431738 -0.461105 4 6 0 -1.191568 0.132226 0.492010 5 1 0 -1.683909 0.484827 1.384044 6 6 0 0.298535 0.275406 0.500796 7 1 0 0.753212 -0.527690 -0.070519 8 1 0 0.660398 0.190589 1.525066 9 6 0 0.741176 1.643335 -0.072448 10 1 0 0.239973 2.439560 0.471275 11 1 0 0.409595 1.712149 -1.103509 12 6 0 2.243461 1.845379 0.003630 13 1 0 2.818055 0.989156 0.314915 14 6 0 2.854501 2.969336 -0.287556 15 1 0 2.315292 3.845649 -0.601659 16 1 0 3.921334 3.064006 -0.225903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074448 0.000000 3 H 1.072940 1.825017 0.000000 4 C 1.312118 2.087200 2.088538 0.000000 5 H 2.077093 3.043889 2.424657 1.078171 0.000000 6 C 2.492009 2.750676 3.472517 1.496991 2.180382 7 H 2.685976 2.556296 3.737221 2.129341 3.013387 8 H 3.306011 3.703676 4.178055 2.121412 2.366905 9 C 3.336747 3.470980 4.262950 2.517451 3.056885 10 H 3.651269 4.033707 4.400939 2.715425 2.890580 11 H 3.155138 3.063503 4.047053 2.757818 3.475197 12 C 4.714384 4.691758 5.700985 3.869474 4.379598 13 H 4.967606 4.884313 6.002807 4.103994 4.654574 14 C 5.802077 5.759989 6.740374 5.002758 5.437297 15 H 5.949977 5.958169 6.794764 5.223379 5.588538 16 H 6.752809 6.655202 7.723990 5.937382 6.376742 6 7 8 9 10 6 C 0.000000 7 H 1.085401 0.000000 8 H 1.089619 1.752265 0.000000 9 C 1.547827 2.171059 2.160798 0.000000 10 H 2.165148 3.059662 2.518949 1.086653 0.000000 11 H 2.156469 2.490385 3.047532 1.085250 1.742941 12 C 2.548476 2.803177 2.749397 1.517719 2.141426 13 H 2.625257 2.590938 2.599549 2.211657 2.962200 14 C 3.796277 4.085549 3.977577 2.504135 2.773489 15 H 4.246099 4.674217 4.541046 2.758278 2.726760 16 H 4.629153 4.791808 4.685736 3.486440 3.798475 11 12 13 14 15 11 H 0.000000 12 C 2.146293 0.000000 13 H 2.887096 1.077114 0.000000 14 C 2.867728 1.312036 2.070124 0.000000 15 H 2.904369 2.091080 3.041781 1.075793 0.000000 16 H 3.863939 2.086383 2.411372 1.072799 1.825248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786799 0.500348 -0.332559 2 1 0 -2.576186 0.715827 -1.363893 3 1 0 -3.717380 0.871118 0.051822 4 6 0 -1.956189 -0.192825 0.409905 5 1 0 -2.192797 -0.404302 1.440315 6 6 0 -0.637731 -0.729869 -0.052950 7 1 0 -0.690509 -0.990623 -1.105241 8 1 0 -0.409935 -1.642630 0.496819 9 6 0 0.503794 0.289455 0.178713 10 1 0 0.514771 0.584603 1.224458 11 1 0 0.292480 1.185061 -0.396616 12 6 0 1.863321 -0.264967 -0.205700 13 1 0 1.858310 -1.221334 -0.701192 14 6 0 3.002377 0.345197 0.021652 15 1 0 3.048034 1.300711 0.513830 16 1 0 3.940563 -0.082472 -0.274665 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2459945 1.3882623 1.3472787 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 213.3377607819 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= 8.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921566 -0.388136 0.007492 -0.003295 Ang= -45.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.687581647 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 -0.002839551 -0.002894464 -0.002432697 2 1 0.000003050 -0.000477580 -0.000519583 3 1 -0.000297386 0.000628741 -0.000534250 4 6 -0.004999050 0.002280226 0.007362132 5 1 -0.002254391 0.000180362 -0.002740621 6 6 0.008318622 -0.000994727 0.002690864 7 1 0.000967554 0.001606481 -0.001180559 8 1 0.000283255 0.000128723 -0.002965297 9 6 -0.001078469 0.001330229 0.000628336 10 1 0.000080994 -0.001078374 0.000052614 11 1 0.000212508 -0.001164022 0.000044019 12 6 -0.002482878 -0.004576616 0.000716553 13 1 0.000418254 0.000642743 -0.000561337 14 6 0.002876442 0.004314061 -0.000712659 15 1 0.000332754 -0.000250500 0.000266565 16 1 0.000458292 0.000324720 -0.000114081 ------------------------------------------------------------------- Cartesian Forces: Max 0.008318622 RMS 0.002390378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010359906 RMS 0.001805983 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 9.15D-04 DEPred=-1.20D-03 R=-7.61D-01 Trust test=-7.61D-01 RLast= 1.79D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00238 0.00271 0.01257 0.01265 Eigenvalues --- 0.02613 0.02681 0.02682 0.02707 0.03932 Eigenvalues --- 0.04002 0.05080 0.05340 0.09082 0.09438 Eigenvalues --- 0.09537 0.12669 0.12776 0.14634 0.16000 Eigenvalues --- 0.16000 0.16072 0.16658 0.20350 0.21951 Eigenvalues --- 0.22076 0.23056 0.25120 0.29246 0.29509 Eigenvalues --- 0.37150 0.37215 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37302 0.37477 0.38996 Eigenvalues --- 0.53934 0.64572 RFO step: Lambda=-2.18156822D-04 EMin= 1.46217348D-03 Quartic linear search produced a step of -0.65731. Iteration 1 RMS(Cart)= 0.10267486 RMS(Int)= 0.06991161 Iteration 2 RMS(Cart)= 0.09791287 RMS(Int)= 0.01135806 Iteration 3 RMS(Cart)= 0.01807873 RMS(Int)= 0.00016472 Iteration 4 RMS(Cart)= 0.00023879 RMS(Int)= 0.00002195 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03041 0.00060 0.00045 0.00044 0.00089 2.03130 R2 2.02756 0.00023 0.00026 0.00041 0.00067 2.02823 R3 2.47954 0.00534 0.00290 0.00702 0.00992 2.48947 R4 2.03745 -0.00118 -0.00061 -0.00164 -0.00225 2.03519 R5 2.82890 0.01036 0.01758 0.01570 0.03328 2.86219 R6 2.05111 -0.00016 -0.00174 0.00090 -0.00084 2.05027 R7 2.05908 -0.00270 -0.00250 -0.00191 -0.00441 2.05467 R8 2.92497 -0.00029 -0.00302 0.00057 -0.00245 2.92252 R9 2.05348 -0.00080 -0.00165 0.00016 -0.00149 2.05199 R10 2.05083 -0.00018 -0.00062 0.00040 -0.00022 2.05061 R11 2.86807 0.00163 0.00519 0.00608 0.01128 2.87935 R12 2.03545 -0.00045 0.00003 -0.00108 -0.00105 2.03440 R13 2.47939 0.00559 0.00296 0.00698 0.00994 2.48933 R14 2.03295 -0.00045 -0.00045 -0.00044 -0.00089 2.03206 R15 2.02730 0.00048 0.00036 0.00066 0.00102 2.02832 A1 2.03151 -0.00037 -0.00135 0.00048 -0.00084 2.03067 A2 2.12352 0.00025 0.00345 -0.00411 -0.00063 2.12289 A3 2.12808 0.00012 -0.00206 0.00358 0.00155 2.12963 A4 2.10074 -0.00243 -0.00649 -0.00108 -0.00752 2.09322 A5 2.17986 -0.00127 -0.00167 -0.00192 -0.00355 2.17632 A6 2.00249 0.00370 0.00821 0.00280 0.01106 2.01354 A7 1.92103 0.00094 -0.00261 0.00185 -0.00076 1.92027 A8 1.90567 0.00109 -0.00125 0.00476 0.00352 1.90919 A9 1.94659 -0.00038 0.00665 -0.00135 0.00530 1.95190 A10 1.87348 0.00015 0.00206 0.00319 0.00523 1.87871 A11 1.91683 -0.00107 -0.00426 -0.00491 -0.00917 1.90766 A12 1.89860 -0.00070 -0.00073 -0.00337 -0.00411 1.89449 A13 1.90748 -0.00085 -0.00437 -0.00110 -0.00546 1.90202 A14 1.89708 -0.00055 0.00146 -0.00330 -0.00185 1.89523 A15 1.96292 0.00060 -0.00163 0.00306 0.00143 1.96435 A16 1.86293 0.00056 0.00532 0.00477 0.01009 1.87302 A17 1.91125 0.00037 0.00060 -0.00065 -0.00004 1.91122 A18 1.91943 -0.00014 -0.00105 -0.00269 -0.00374 1.91569 A19 2.02272 0.00009 0.00102 -0.00291 -0.00189 2.02083 A20 2.16990 0.00133 0.00318 0.00046 0.00364 2.17354 A21 2.09055 -0.00142 -0.00419 0.00244 -0.00175 2.08881 A22 2.12843 -0.00002 0.00122 -0.00395 -0.00273 2.12570 A23 2.12465 0.00033 -0.00045 0.00343 0.00298 2.12763 A24 2.03011 -0.00031 -0.00077 0.00052 -0.00025 2.02985 D1 -3.13203 -0.00002 -0.02028 0.01008 -0.01015 3.14101 D2 0.02524 0.00041 -0.03614 0.02669 -0.00951 0.01573 D3 -0.00498 0.00049 -0.00484 0.00662 0.00183 -0.00314 D4 -3.13089 0.00091 -0.02070 0.02323 0.00247 -3.12842 D5 -0.56961 0.00139 0.48280 -0.04401 0.43875 -0.13086 D6 -2.62193 0.00001 0.48256 -0.05180 0.43073 -2.19119 D7 1.56251 0.00042 0.48007 -0.04988 0.43015 1.99266 D8 2.58687 0.00184 0.46767 -0.02821 0.43950 3.02638 D9 0.53456 0.00047 0.46743 -0.03599 0.43149 0.96605 D10 -1.56419 0.00087 0.46494 -0.03407 0.43090 -1.13328 D11 0.95471 0.00010 0.03268 -0.00061 0.03207 0.98679 D12 -1.07230 0.00020 0.02793 -0.00386 0.02406 -1.04824 D13 3.08126 0.00037 0.02931 -0.00017 0.02914 3.11040 D14 3.08925 0.00029 0.03087 -0.00257 0.02830 3.11755 D15 1.06224 0.00039 0.02612 -0.00583 0.02028 1.08252 D16 -1.06738 0.00055 0.02750 -0.00213 0.02536 -1.04202 D17 -1.14818 -0.00055 0.03053 -0.00347 0.02707 -1.12111 D18 3.10799 -0.00045 0.02577 -0.00673 0.01906 3.12704 D19 0.97837 -0.00028 0.02716 -0.00303 0.02414 1.00250 D20 0.13383 0.00032 -0.05743 0.05933 0.00190 0.13573 D21 -3.01411 0.00034 -0.05409 0.05852 0.00442 -3.00968 D22 2.25823 -0.00011 -0.06365 0.05953 -0.00412 2.25411 D23 -0.88971 -0.00009 -0.06032 0.05872 -0.00160 -0.89130 D24 -1.98307 0.00071 -0.05745 0.06336 0.00591 -1.97716 D25 1.15217 0.00073 -0.05411 0.06256 0.00844 1.16062 D26 0.00688 0.00012 -0.00310 0.00245 -0.00065 0.00622 D27 -3.13381 0.00003 -0.00381 0.00179 -0.00202 -3.13582 D28 -3.14130 0.00015 0.00036 0.00160 0.00197 -3.13933 D29 0.00121 0.00006 -0.00034 0.00094 0.00060 0.00181 Item Value Threshold Converged? Maximum Force 0.010360 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.893619 0.001800 NO RMS Displacement 0.213445 0.001200 NO Predicted change in Energy=-3.965569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936952 -0.561538 -0.406363 2 1 0 -1.463359 -1.197960 -1.131711 3 1 0 -3.009230 -0.593603 -0.372398 4 6 0 -1.235509 0.211839 0.396961 5 1 0 -1.738471 0.839225 1.113409 6 6 0 0.275439 0.316813 0.390329 7 1 0 0.696745 -0.429359 -0.275146 8 1 0 0.655378 0.119172 1.389714 9 6 0 0.752577 1.720904 -0.048559 10 1 0 0.308572 2.465216 0.605629 11 1 0 0.386154 1.912851 -1.051757 12 6 0 2.269797 1.858046 -0.019264 13 1 0 2.818471 0.950941 0.168080 14 6 0 2.921355 2.987153 -0.208625 15 1 0 2.407719 3.913058 -0.396222 16 1 0 3.993365 3.034495 -0.183927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074920 0.000000 3 H 1.073295 1.825245 0.000000 4 C 1.317370 2.091958 2.094454 0.000000 5 H 2.076352 3.044072 2.423932 1.076978 0.000000 6 C 2.510157 2.763071 3.492800 1.514604 2.202633 7 H 2.640274 2.447550 3.710887 2.143937 3.076958 8 H 3.226365 3.547037 4.128249 2.137662 2.515022 9 C 3.545579 3.821434 4.428657 2.535400 2.886668 10 H 3.902274 4.424584 4.617436 2.739605 2.663095 11 H 3.454846 3.619977 4.274631 2.760800 3.217865 12 C 4.868364 4.951077 5.831244 3.894921 4.288025 13 H 5.023109 4.964001 6.053084 4.127155 4.655304 14 C 6.019590 6.131311 6.929681 5.034741 5.298618 15 H 6.236848 6.453580 7.046552 5.253691 5.377577 16 H 6.938991 6.970496 7.888913 5.970422 6.273455 6 7 8 9 10 6 C 0.000000 7 H 1.084956 0.000000 8 H 1.087285 1.753384 0.000000 9 C 1.546530 2.162890 2.154907 0.000000 10 H 2.159418 3.050411 2.497797 1.085865 0.000000 11 H 2.153882 2.487075 3.041472 1.085134 1.748729 12 C 2.553553 2.787865 2.759575 1.523687 2.146055 13 H 2.630309 2.569708 2.619771 2.215331 2.963794 14 C 3.806617 4.077483 3.989318 2.516467 2.786048 15 H 4.254205 4.668905 4.544650 2.768736 2.739775 16 H 4.640964 4.782709 4.702937 3.499507 3.811191 11 12 13 14 15 11 H 0.000000 12 C 2.148757 0.000000 13 H 2.886077 1.076559 0.000000 14 C 2.879625 1.317296 2.073318 0.000000 15 H 2.918438 2.093847 3.043237 1.075321 0.000000 16 H 3.875975 2.093283 2.417743 1.073339 1.825162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945082 0.069728 -0.450297 2 1 0 -2.902806 -0.622520 -1.271551 3 1 0 -3.849486 0.639530 -0.353649 4 6 0 -1.940438 0.206002 0.390883 5 1 0 -2.011953 0.908453 1.204105 6 6 0 -0.632903 -0.553305 0.302396 7 1 0 -0.696423 -1.313833 -0.468766 8 1 0 -0.443363 -1.057001 1.247146 9 6 0 0.557879 0.385322 -0.002192 10 1 0 0.601744 1.158498 0.758977 11 1 0 0.376347 0.877282 -0.952212 12 6 0 1.888246 -0.355817 -0.051775 13 1 0 1.828184 -1.429620 -0.003628 14 6 0 3.064991 0.227844 -0.151169 15 1 0 3.164593 1.297447 -0.199599 16 1 0 3.977013 -0.336889 -0.187893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3518731 1.3175586 1.2952045 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 211.8414367899 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 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997113 -0.075889 0.001417 -0.002355 Ang= -8.71 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.947798 0.318819 -0.005654 0.001052 Ang= 37.19 deg. Keep R1 ints in memory in canonical form, NReq=4722109. 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) = -231.689041146 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.001609280 0.000847490 0.000861658 2 1 -0.000293502 0.000038322 0.000092738 3 1 0.000039980 0.000164740 0.000180335 4 6 0.002286921 0.000123384 -0.001283251 5 1 -0.000194965 -0.000132197 -0.000237019 6 6 -0.001109017 -0.001172603 0.001033198 7 1 -0.000526556 -0.000115769 -0.000042259 8 1 -0.000174440 -0.000261819 -0.000245557 9 6 0.000256833 0.001311392 -0.000048291 10 1 0.000163362 0.000311827 -0.000578083 11 1 0.000066229 -0.000214597 -0.000011925 12 6 -0.001567245 0.000534063 0.000146698 13 1 0.000580926 0.000279790 -0.000503937 14 6 -0.001280914 -0.001461856 0.000602585 15 1 0.000225567 0.000009662 0.000106559 16 1 -0.000082460 -0.000261829 -0.000073448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286921 RMS 0.000726709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003513280 RMS 0.000733576 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 Update second derivatives using D2CorX and points 9 11 DE= -5.44D-04 DEPred=-3.97D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-01 DXNew= 1.2000D+00 2.2340D+00 Trust test= 1.37D+00 RLast= 7.45D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00238 0.00380 0.01252 0.01257 Eigenvalues --- 0.02555 0.02681 0.02681 0.02707 0.03950 Eigenvalues --- 0.04009 0.05197 0.05388 0.09136 0.09424 Eigenvalues --- 0.10816 0.12698 0.12771 0.14661 0.16000 Eigenvalues --- 0.16001 0.16084 0.16635 0.20425 0.21921 Eigenvalues --- 0.22100 0.23848 0.25162 0.29242 0.29860 Eigenvalues --- 0.37154 0.37220 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37319 0.37541 0.38988 Eigenvalues --- 0.53933 0.65707 RFO step: Lambda=-4.65480858D-04 EMin= 9.46564302D-04 Quartic linear search produced a step of 0.01948. Iteration 1 RMS(Cart)= 0.06269204 RMS(Int)= 0.00137899 Iteration 2 RMS(Cart)= 0.00203754 RMS(Int)= 0.00001962 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00001958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03130 -0.00021 0.00000 -0.00052 -0.00052 2.03078 R2 2.02823 -0.00004 0.00001 -0.00040 -0.00039 2.02784 R3 2.48947 -0.00203 0.00011 -0.00923 -0.00912 2.48035 R4 2.03519 -0.00014 -0.00003 -0.00046 -0.00049 2.03471 R5 2.86219 -0.00351 0.00013 -0.02411 -0.02398 2.83820 R6 2.05027 -0.00010 0.00004 0.00139 0.00142 2.05169 R7 2.05467 -0.00024 -0.00001 -0.00105 -0.00106 2.05361 R8 2.92252 0.00006 0.00004 0.00058 0.00062 2.92314 R9 2.05199 -0.00020 0.00002 0.00012 0.00014 2.05212 R10 2.05061 -0.00005 0.00001 0.00056 0.00058 2.05118 R11 2.87935 -0.00219 0.00007 -0.02151 -0.02145 2.85791 R12 2.03440 -0.00003 -0.00002 0.00008 0.00005 2.03446 R13 2.48933 -0.00212 0.00011 -0.00908 -0.00898 2.48035 R14 2.03206 -0.00012 0.00000 -0.00032 -0.00032 2.03174 R15 2.02832 -0.00010 0.00001 -0.00057 -0.00056 2.02775 A1 2.03067 0.00001 0.00002 0.00017 0.00019 2.03086 A2 2.12289 0.00047 -0.00011 0.00706 0.00694 2.12983 A3 2.12963 -0.00048 0.00009 -0.00724 -0.00715 2.12248 A4 2.09322 -0.00025 0.00005 -0.01029 -0.01028 2.08294 A5 2.17632 -0.00010 -0.00002 0.00049 0.00043 2.17675 A6 2.01354 0.00035 -0.00003 0.00960 0.00954 2.02308 A7 1.92027 0.00018 0.00006 -0.00082 -0.00078 1.91949 A8 1.90919 0.00051 0.00011 0.00764 0.00778 1.91697 A9 1.95190 -0.00191 -0.00009 -0.01239 -0.01248 1.93942 A10 1.87871 -0.00027 0.00004 -0.00483 -0.00480 1.87391 A11 1.90766 0.00081 -0.00005 0.00277 0.00268 1.91034 A12 1.89449 0.00074 -0.00006 0.00801 0.00797 1.90246 A13 1.90202 0.00062 0.00002 0.00669 0.00672 1.90874 A14 1.89523 0.00034 -0.00008 0.00178 0.00170 1.89693 A15 1.96435 -0.00120 0.00008 -0.00622 -0.00614 1.95821 A16 1.87302 -0.00026 0.00004 -0.00666 -0.00663 1.86639 A17 1.91122 0.00020 -0.00002 0.00288 0.00287 1.91409 A18 1.91569 0.00034 -0.00004 0.00147 0.00143 1.91712 A19 2.02083 0.00069 -0.00007 0.01056 0.01049 2.03132 A20 2.17354 -0.00001 -0.00002 0.00089 0.00086 2.17440 A21 2.08881 -0.00068 0.00009 -0.01147 -0.01138 2.07743 A22 2.12570 0.00043 -0.00009 0.00721 0.00712 2.13282 A23 2.12763 -0.00046 0.00007 -0.00728 -0.00721 2.12042 A24 2.02985 0.00003 0.00002 0.00007 0.00009 2.02994 D1 3.14101 0.00002 0.00040 0.00813 0.00858 -3.13360 D2 0.01573 0.00002 0.00089 0.02342 0.02426 0.03999 D3 -0.00314 0.00000 0.00018 0.00473 0.00496 0.00182 D4 -3.12842 0.00000 0.00066 0.02002 0.02064 -3.10778 D5 -0.13086 0.00011 -0.00576 -0.08701 -0.09282 -0.22368 D6 -2.19119 0.00003 -0.00591 -0.08523 -0.09118 -2.28237 D7 1.99266 -0.00002 -0.00585 -0.09244 -0.09830 1.89436 D8 3.02638 0.00012 -0.00530 -0.07218 -0.07746 2.94892 D9 0.96605 0.00003 -0.00545 -0.07040 -0.07582 0.89023 D10 -1.13328 -0.00001 -0.00539 -0.07761 -0.08295 -1.21623 D11 0.98679 0.00022 -0.00034 -0.00868 -0.00903 0.97776 D12 -1.04824 0.00000 -0.00036 -0.00540 -0.00577 -1.05401 D13 3.11040 0.00012 -0.00030 -0.00444 -0.00475 3.10565 D14 3.11755 -0.00025 -0.00036 -0.01604 -0.01641 3.10114 D15 1.08252 -0.00047 -0.00038 -0.01276 -0.01314 1.06938 D16 -1.04202 -0.00036 -0.00032 -0.01181 -0.01213 -1.05415 D17 -1.12111 0.00029 -0.00038 -0.01575 -0.01612 -1.13723 D18 3.12704 0.00007 -0.00039 -0.01247 -0.01286 3.11419 D19 1.00250 0.00019 -0.00033 -0.01152 -0.01184 0.99066 D20 0.13573 0.00024 0.00174 0.12613 0.12788 0.26361 D21 -3.00968 0.00017 0.00169 0.12098 0.12266 -2.88703 D22 2.25411 0.00037 0.00181 0.13252 0.13434 2.38845 D23 -0.89130 0.00030 0.00176 0.12737 0.12911 -0.76219 D24 -1.97716 0.00037 0.00182 0.12700 0.12883 -1.84833 D25 1.16062 0.00031 0.00177 0.12184 0.12360 1.28422 D26 0.00622 0.00012 0.00008 0.00650 0.00657 0.01279 D27 -3.13582 0.00013 0.00007 0.00675 0.00680 -3.12902 D28 -3.13933 0.00005 0.00003 0.00121 0.00126 -3.13807 D29 0.00181 0.00007 0.00002 0.00145 0.00149 0.00330 Item Value Threshold Converged? Maximum Force 0.003513 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.202336 0.001800 NO RMS Displacement 0.062961 0.001200 NO Predicted change in Energy=-2.659846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914551 -0.523101 -0.408302 2 1 0 -1.448745 -1.147183 -1.148848 3 1 0 -2.987222 -0.535547 -0.381118 4 6 0 -1.213772 0.210828 0.424183 5 1 0 -1.725259 0.814775 1.154221 6 6 0 0.284651 0.313094 0.421349 7 1 0 0.708461 -0.466077 -0.204782 8 1 0 0.666320 0.163883 1.427844 9 6 0 0.747946 1.696374 -0.093103 10 1 0 0.290545 2.476013 0.508733 11 1 0 0.387608 1.828329 -1.108446 12 6 0 2.252685 1.843947 -0.059153 13 1 0 2.819816 0.936774 0.061009 14 6 0 2.892236 2.984292 -0.174738 15 1 0 2.377223 3.920542 -0.293683 16 1 0 3.964109 3.030309 -0.155016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074645 0.000000 3 H 1.073088 1.824944 0.000000 4 C 1.312545 2.091371 2.085836 0.000000 5 H 2.065726 3.038069 2.402746 1.076720 0.000000 6 C 2.494802 2.757280 3.474090 1.501912 2.197390 7 H 2.631514 2.451266 3.700540 2.132787 3.067648 8 H 3.241030 3.582141 4.136413 2.131733 2.493627 9 C 3.480562 3.745112 4.360723 2.514512 2.906850 10 H 3.833809 4.347442 4.539283 2.720511 2.690694 11 H 3.364426 3.496783 4.184064 2.744026 3.257478 12 C 4.805276 4.882097 5.763877 3.862255 4.284333 13 H 4.976517 4.901759 6.007071 4.114454 4.676292 14 C 5.954962 6.071416 6.855647 4.991004 5.272021 15 H 6.178869 6.407118 6.974356 5.212730 5.345331 16 H 6.873829 6.909278 7.815847 5.924137 6.244326 6 7 8 9 10 6 C 0.000000 7 H 1.085709 0.000000 8 H 1.086724 1.750456 0.000000 9 C 1.546857 2.165693 2.160665 0.000000 10 H 2.164691 3.056085 2.516331 1.085937 0.000000 11 H 2.155645 2.486735 3.046445 1.085439 1.744759 12 C 2.539202 2.782453 2.747787 1.512339 2.138222 13 H 2.635504 2.548815 2.665173 2.212101 2.994483 14 C 3.780227 4.083482 3.934169 2.502674 2.737568 15 H 4.231288 4.694155 4.472508 2.764362 2.661721 16 H 4.610191 4.777702 4.647286 3.482373 3.773974 11 12 13 14 15 11 H 0.000000 12 C 2.140039 0.000000 13 H 2.842205 1.076588 0.000000 14 C 2.912254 1.312545 2.062318 0.000000 15 H 2.999960 2.093504 3.037197 1.075151 0.000000 16 H 3.891676 2.084615 2.395613 1.073041 1.824815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903978 0.098541 -0.452168 2 1 0 -2.859365 -0.558479 -1.301400 3 1 0 -3.797990 0.682897 -0.348307 4 6 0 -1.923879 0.180230 0.417031 5 1 0 -2.017426 0.847907 1.256545 6 6 0 -0.627775 -0.572129 0.317987 7 1 0 -0.706802 -1.349566 -0.435745 8 1 0 -0.410889 -1.059224 1.264912 9 6 0 0.540976 0.375772 -0.040160 10 1 0 0.592854 1.176014 0.692083 11 1 0 0.332138 0.838222 -0.999694 12 6 0 1.867258 -0.348715 -0.097277 13 1 0 1.823827 -1.423540 -0.140957 14 6 0 3.039205 0.242240 -0.106485 15 1 0 3.142056 1.311516 -0.061550 16 1 0 3.950766 -0.321381 -0.159455 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0284335 1.3432821 1.3213044 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 212.8779754456 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= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.012561 0.000094 -0.000387 Ang= -1.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722223. 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) = -231.689241527 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.003054340 -0.003102665 -0.002452846 2 1 0.000083455 0.000305811 -0.000250030 3 1 -0.000309828 -0.000573300 -0.000234123 4 6 -0.001568273 0.002115973 0.002291800 5 1 0.000599652 0.000720738 0.000092455 6 6 0.002621330 -0.001080600 0.000889732 7 1 -0.000151175 0.000825056 -0.000365825 8 1 0.000117664 0.000680547 -0.000045577 9 6 -0.001870865 0.000150590 0.000591683 10 1 0.000091137 -0.000294915 -0.000166608 11 1 -0.000064651 -0.001369242 -0.000198391 12 6 0.000894142 -0.002213057 0.000274776 13 1 -0.000662379 -0.000632455 -0.000767044 14 6 0.003019379 0.004005882 0.000331262 15 1 -0.000071223 -0.000091905 0.000192131 16 1 0.000325976 0.000553541 -0.000183396 ------------------------------------------------------------------- Cartesian Forces: Max 0.004005882 RMS 0.001351871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005498873 RMS 0.001264594 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.00D-04 DEPred=-2.66D-04 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 2.0182D+00 1.1541D+00 Trust test= 7.53D-01 RLast= 3.85D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00237 0.00318 0.01242 0.01261 Eigenvalues --- 0.02663 0.02681 0.02686 0.02721 0.03965 Eigenvalues --- 0.04096 0.05320 0.05558 0.09059 0.09390 Eigenvalues --- 0.12595 0.12721 0.14540 0.15366 0.16000 Eigenvalues --- 0.16001 0.16070 0.16977 0.20722 0.21829 Eigenvalues --- 0.22091 0.25084 0.28458 0.29184 0.36850 Eigenvalues --- 0.37203 0.37220 0.37227 0.37229 0.37230 Eigenvalues --- 0.37230 0.37287 0.37499 0.38908 0.39445 Eigenvalues --- 0.53933 0.84603 RFO step: Lambda=-6.33684158D-04 EMin= 4.69599939D-04 Quartic linear search produced a step of -0.13183. Iteration 1 RMS(Cart)= 0.08943051 RMS(Int)= 0.00765816 Iteration 2 RMS(Cart)= 0.01132661 RMS(Int)= 0.00007290 Iteration 3 RMS(Cart)= 0.00009473 RMS(Int)= 0.00000505 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00003 0.00007 -0.00072 -0.00065 2.03014 R2 2.02784 0.00031 0.00005 0.00029 0.00034 2.02819 R3 2.48035 0.00550 0.00120 -0.00039 0.00081 2.48116 R4 2.03471 0.00018 0.00006 -0.00037 -0.00030 2.03440 R5 2.83820 0.00427 0.00316 -0.01119 -0.00802 2.83018 R6 2.05169 -0.00044 -0.00019 0.00024 0.00006 2.05175 R7 2.05361 -0.00009 0.00014 -0.00067 -0.00053 2.05307 R8 2.92314 0.00057 -0.00008 0.00242 0.00233 2.92547 R9 2.05212 -0.00034 -0.00002 -0.00045 -0.00047 2.05165 R10 2.05118 0.00004 -0.00008 0.00054 0.00046 2.05164 R11 2.85791 0.00364 0.00283 -0.00623 -0.00341 2.85450 R12 2.03446 0.00010 -0.00001 -0.00010 -0.00010 2.03435 R13 2.48035 0.00545 0.00118 -0.00061 0.00058 2.48093 R14 2.03174 -0.00007 0.00004 -0.00046 -0.00042 2.03132 R15 2.02775 0.00035 0.00007 0.00015 0.00022 2.02797 A1 2.03086 -0.00032 -0.00003 -0.00043 -0.00045 2.03041 A2 2.12983 -0.00049 -0.00092 0.00135 0.00043 2.13026 A3 2.12248 0.00081 0.00094 -0.00094 0.00000 2.12248 A4 2.08294 0.00061 0.00135 -0.00082 0.00054 2.08348 A5 2.17675 0.00041 -0.00006 0.00118 0.00113 2.17788 A6 2.02308 -0.00102 -0.00126 -0.00040 -0.00166 2.02143 A7 1.91949 -0.00017 0.00010 -0.00259 -0.00250 1.91699 A8 1.91697 0.00000 -0.00103 0.00580 0.00478 1.92175 A9 1.93942 0.00105 0.00165 -0.01045 -0.00881 1.93061 A10 1.87391 0.00053 0.00063 0.00262 0.00325 1.87716 A11 1.91034 -0.00054 -0.00035 0.00208 0.00171 1.91205 A12 1.90246 -0.00089 -0.00105 0.00305 0.00200 1.90446 A13 1.90874 -0.00072 -0.00089 0.00403 0.00314 1.91188 A14 1.89693 -0.00095 -0.00022 -0.00324 -0.00346 1.89347 A15 1.95821 0.00150 0.00081 -0.00151 -0.00071 1.95751 A16 1.86639 0.00058 0.00087 -0.00086 0.00002 1.86641 A17 1.91409 -0.00030 -0.00038 0.00083 0.00045 1.91454 A18 1.91712 -0.00016 -0.00019 0.00076 0.00057 1.91769 A19 2.03132 -0.00134 -0.00138 0.00191 0.00052 2.03185 A20 2.17440 0.00091 -0.00011 0.00207 0.00195 2.17635 A21 2.07743 0.00043 0.00150 -0.00405 -0.00255 2.07488 A22 2.13282 -0.00053 -0.00094 0.00147 0.00053 2.13335 A23 2.12042 0.00083 0.00095 -0.00108 -0.00013 2.12029 A24 2.02994 -0.00030 -0.00001 -0.00039 -0.00040 2.02954 D1 -3.13360 -0.00027 -0.00113 0.00574 0.00461 -3.12899 D2 0.03999 -0.00041 -0.00320 0.00736 0.00417 0.04416 D3 0.00182 -0.00017 -0.00065 0.00164 0.00098 0.00279 D4 -3.10778 -0.00031 -0.00272 0.00325 0.00054 -3.10725 D5 -0.22368 0.00050 0.01224 -0.05120 -0.03896 -0.26265 D6 -2.28237 -0.00004 0.01202 -0.05634 -0.04431 -2.32669 D7 1.89436 0.00040 0.01296 -0.05722 -0.04425 1.85011 D8 2.94892 0.00034 0.01021 -0.04962 -0.03942 2.90949 D9 0.89023 -0.00020 0.01000 -0.05476 -0.04477 0.84545 D10 -1.21623 0.00024 0.01093 -0.05565 -0.04471 -1.26094 D11 0.97776 -0.00013 0.00119 -0.01068 -0.00949 0.96827 D12 -1.05401 0.00011 0.00076 -0.01006 -0.00930 -1.06331 D13 3.10565 -0.00001 0.00063 -0.00782 -0.00719 3.09846 D14 3.10114 -0.00002 0.00216 -0.01935 -0.01719 3.08395 D15 1.06938 0.00022 0.00173 -0.01874 -0.01701 1.05237 D16 -1.05415 0.00010 0.00160 -0.01649 -0.01490 -1.06905 D17 -1.13723 -0.00020 0.00212 -0.01327 -0.01115 -1.14838 D18 3.11419 0.00004 0.00169 -0.01266 -0.01096 3.10323 D19 0.99066 -0.00008 0.00156 -0.01041 -0.00885 0.98180 D20 0.26361 0.00051 -0.01686 0.23903 0.22217 0.48578 D21 -2.88703 0.00049 -0.01617 0.23115 0.21498 -2.67205 D22 2.38845 0.00039 -0.01771 0.24372 0.22601 2.61446 D23 -0.76219 0.00037 -0.01702 0.23584 0.21882 -0.54337 D24 -1.84833 0.00082 -0.01698 0.24362 0.22663 -1.62170 D25 1.28422 0.00080 -0.01629 0.23574 0.21944 1.50366 D26 0.01279 0.00017 -0.00087 0.01191 0.01104 0.02383 D27 -3.12902 0.00012 -0.00090 0.01164 0.01075 -3.11828 D28 -3.13807 0.00014 -0.00017 0.00386 0.00370 -3.13437 D29 0.00330 0.00010 -0.00020 0.00360 0.00341 0.00671 Item Value Threshold Converged? Maximum Force 0.005499 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.447031 0.001800 NO RMS Displacement 0.098473 0.001200 NO Predicted change in Energy=-4.307065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909416 -0.518532 -0.380661 2 1 0 -1.446178 -1.164448 -1.103384 3 1 0 -2.982375 -0.524306 -0.355519 4 6 0 -1.205944 0.230596 0.436551 5 1 0 -1.714869 0.853427 1.152132 6 6 0 0.288701 0.325660 0.435476 7 1 0 0.709534 -0.493313 -0.139861 8 1 0 0.668961 0.242860 1.449822 9 6 0 0.748674 1.674177 -0.169930 10 1 0 0.281334 2.492529 0.369156 11 1 0 0.396610 1.729080 -1.195475 12 6 0 2.250461 1.832347 -0.133351 13 1 0 2.828435 0.924490 -0.159154 14 6 0 2.879813 2.983732 -0.090895 15 1 0 2.356658 3.922155 -0.057124 16 1 0 3.951653 3.036800 -0.087632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074302 0.000000 3 H 1.073269 1.824551 0.000000 4 C 1.312974 2.091712 2.086375 0.000000 5 H 2.066295 3.038316 2.403692 1.076559 0.000000 6 C 2.492079 2.756505 3.471031 1.497666 2.192356 7 H 2.630117 2.454769 3.698332 2.127286 3.059523 8 H 3.252447 3.601832 4.144883 2.131229 2.478720 9 C 3.452220 3.707628 4.334570 2.504451 2.913850 10 H 3.798434 4.304202 4.503137 2.707929 2.698987 11 H 3.321662 3.431742 4.147387 2.734436 3.276640 12 C 4.784597 4.856633 5.743322 3.851899 4.281891 13 H 4.957682 4.850521 5.991919 4.136734 4.729284 14 C 5.940247 6.078382 6.836783 4.954933 5.214827 15 H 6.166341 6.436595 6.954519 5.153975 5.239916 16 H 6.861368 6.915115 7.799614 5.894943 6.197870 6 7 8 9 10 6 C 0.000000 7 H 1.085739 0.000000 8 H 1.086440 1.752338 0.000000 9 C 1.548092 2.168052 2.163012 0.000000 10 H 2.167895 3.059036 2.525689 1.085688 0.000000 11 H 2.154352 2.480176 3.046412 1.085682 1.744768 12 C 2.538142 2.789837 2.744822 1.510536 2.136776 13 H 2.676272 2.549565 2.777905 2.210782 3.037364 14 C 3.749169 4.099067 3.843704 2.502586 2.684217 15 H 4.177783 4.713409 4.319308 2.766178 2.555878 16 H 4.587061 4.793304 4.576673 3.481751 3.738465 11 12 13 14 15 11 H 0.000000 12 C 2.139050 0.000000 13 H 2.763169 1.076533 0.000000 14 C 2.993417 1.312850 2.061013 0.000000 15 H 3.153920 2.093893 3.036277 1.074927 0.000000 16 H 3.946616 2.084911 2.393446 1.073158 1.824498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898521 0.033663 -0.429061 2 1 0 -2.868268 -0.747622 -1.165813 3 1 0 -3.789792 0.631128 -0.405007 4 6 0 -1.906833 0.243233 0.405526 5 1 0 -1.987751 1.031217 1.134575 6 6 0 -0.616871 -0.517686 0.407927 7 1 0 -0.720866 -1.420979 -0.185432 8 1 0 -0.362413 -0.818268 1.420476 9 6 0 0.529090 0.350375 -0.166382 10 1 0 0.594746 1.279939 0.390682 11 1 0 0.282443 0.612248 -1.190733 12 6 0 1.859890 -0.363045 -0.124901 13 1 0 1.828599 -1.438147 -0.170741 14 6 0 3.026569 0.235005 -0.055828 15 1 0 3.120272 1.304450 -0.001281 16 1 0 3.943089 -0.323232 -0.050415 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0031182 1.3527551 1.3334470 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 213.1819051687 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= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997790 0.066442 -0.001096 -0.000420 Ang= 7.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722364. 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) = -231.690054766 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0015 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 -0.003175262 -0.002850220 -0.001627151 2 1 0.000295672 0.000193773 -0.000489957 3 1 -0.000170396 -0.000438443 -0.000308548 4 6 -0.004407192 0.001101501 0.002922794 5 1 0.000184053 0.000873866 -0.000152254 6 6 0.004036320 -0.000525294 0.000317998 7 1 0.000541812 0.001062154 -0.000273987 8 1 0.000088139 0.000607443 -0.000298309 9 6 -0.000265537 0.000151854 0.001005924 10 1 0.000118150 -0.000296134 -0.000196682 11 1 0.000182130 -0.001551425 -0.000338524 12 6 0.000734224 -0.001622720 -0.000780153 13 1 -0.001046109 -0.000992528 -0.001236368 14 6 0.002778328 0.003871625 0.001333718 15 1 -0.000158488 -0.000137744 0.000055104 16 1 0.000264154 0.000552291 0.000066394 ------------------------------------------------------------------- Cartesian Forces: Max 0.004407192 RMS 0.001487937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007329765 RMS 0.001452101 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -8.13D-04 DEPred=-4.31D-04 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 2.0182D+00 1.6621D+00 Trust test= 1.89D+00 RLast= 5.54D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00143 0.00151 0.00234 0.01189 0.01250 Eigenvalues --- 0.02570 0.02635 0.02681 0.02698 0.03967 Eigenvalues --- 0.04069 0.05098 0.05448 0.08935 0.09346 Eigenvalues --- 0.12259 0.12675 0.13889 0.14717 0.15567 Eigenvalues --- 0.16000 0.16001 0.16751 0.20182 0.21204 Eigenvalues --- 0.22082 0.24864 0.26669 0.28393 0.30937 Eigenvalues --- 0.37172 0.37209 0.37222 0.37227 0.37230 Eigenvalues --- 0.37230 0.37233 0.37262 0.37554 0.38963 Eigenvalues --- 0.53911 0.69201 RFO step: Lambda=-3.21742867D-03 EMin=-1.42860984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12752561 RMS(Int)= 0.06065076 Iteration 2 RMS(Cart)= 0.09747107 RMS(Int)= 0.00477138 Iteration 3 RMS(Cart)= 0.00715856 RMS(Int)= 0.00007898 Iteration 4 RMS(Cart)= 0.00002691 RMS(Int)= 0.00007594 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 0.00034 0.00000 0.00176 0.00176 2.03190 R2 2.02819 0.00017 0.00000 -0.00035 -0.00035 2.02783 R3 2.48116 0.00491 0.00000 0.00690 0.00690 2.48806 R4 2.03440 0.00032 0.00000 0.00134 0.00134 2.03575 R5 2.83018 0.00733 0.00000 0.04288 0.04288 2.87306 R6 2.05175 -0.00045 0.00000 -0.00268 -0.00268 2.04907 R7 2.05307 -0.00029 0.00000 -0.00286 -0.00286 2.05022 R8 2.92547 0.00079 0.00000 0.00770 0.00770 2.93317 R9 2.05165 -0.00037 0.00000 -0.00270 -0.00270 2.04896 R10 2.05164 0.00018 0.00000 0.00175 0.00175 2.05339 R11 2.85450 0.00272 0.00000 -0.00602 -0.00602 2.84848 R12 2.03435 0.00031 0.00000 0.00211 0.00211 2.03646 R13 2.48093 0.00519 0.00000 0.00867 0.00867 2.48960 R14 2.03132 -0.00004 0.00000 -0.00088 -0.00088 2.03044 R15 2.02797 0.00029 0.00000 0.00041 0.00041 2.02838 A1 2.03041 -0.00024 0.00000 0.00018 0.00010 2.03051 A2 2.13026 -0.00059 0.00000 -0.00587 -0.00595 2.12431 A3 2.12248 0.00083 0.00000 0.00588 0.00581 2.12828 A4 2.08348 0.00031 0.00000 0.00345 0.00342 2.08691 A5 2.17788 0.00021 0.00000 -0.00127 -0.00130 2.17658 A6 2.02143 -0.00053 0.00000 -0.00254 -0.00257 2.01886 A7 1.91699 -0.00011 0.00000 0.01219 0.01218 1.92917 A8 1.92175 -0.00055 0.00000 -0.00979 -0.00968 1.91207 A9 1.93061 0.00257 0.00000 0.01914 0.01912 1.94972 A10 1.87716 0.00062 0.00000 0.00065 0.00057 1.87773 A11 1.91205 -0.00128 0.00000 -0.00883 -0.00905 1.90300 A12 1.90446 -0.00133 0.00000 -0.01413 -0.01412 1.89034 A13 1.91188 -0.00091 0.00000 -0.00040 -0.00041 1.91148 A14 1.89347 -0.00074 0.00000 0.00003 -0.00002 1.89345 A15 1.95751 0.00159 0.00000 -0.00296 -0.00299 1.95452 A16 1.86641 0.00067 0.00000 0.01575 0.01576 1.88217 A17 1.91454 -0.00022 0.00000 -0.00084 -0.00083 1.91371 A18 1.91769 -0.00043 0.00000 -0.01067 -0.01068 1.90701 A19 2.03185 -0.00188 0.00000 -0.02292 -0.02301 2.00884 A20 2.17635 0.00079 0.00000 0.00147 0.00138 2.17773 A21 2.07488 0.00110 0.00000 0.02179 0.02170 2.09658 A22 2.13335 -0.00064 0.00000 -0.00690 -0.00690 2.12645 A23 2.12029 0.00087 0.00000 0.00648 0.00648 2.12677 A24 2.02954 -0.00023 0.00000 0.00041 0.00040 2.02995 D1 -3.12899 -0.00040 0.00000 -0.02944 -0.02945 3.12474 D2 0.04416 -0.00041 0.00000 -0.01506 -0.01504 0.02911 D3 0.00279 -0.00010 0.00000 -0.00548 -0.00550 -0.00270 D4 -3.10725 -0.00010 0.00000 0.00890 0.00891 -3.09833 D5 -0.26265 0.00043 0.00000 0.09071 0.09062 -0.17202 D6 -2.32669 0.00006 0.00000 0.08842 0.08844 -2.23825 D7 1.85011 0.00042 0.00000 0.10007 0.10017 1.95028 D8 2.90949 0.00041 0.00000 0.10454 0.10443 3.01392 D9 0.84545 0.00004 0.00000 0.10225 0.10225 0.94770 D10 -1.26094 0.00040 0.00000 0.11390 0.11398 -1.14696 D11 0.96827 -0.00025 0.00000 0.01436 0.01437 0.98264 D12 -1.06331 -0.00013 0.00000 -0.00426 -0.00426 -1.06757 D13 3.09846 -0.00010 0.00000 0.01102 0.01102 3.10948 D14 3.08395 0.00043 0.00000 0.03609 0.03603 3.11998 D15 1.05237 0.00055 0.00000 0.01746 0.01740 1.06978 D16 -1.06905 0.00058 0.00000 0.03275 0.03269 -1.03636 D17 -1.14838 -0.00033 0.00000 0.02358 0.02364 -1.12474 D18 3.10323 -0.00021 0.00000 0.00496 0.00501 3.10824 D19 0.98180 -0.00019 0.00000 0.02024 0.02030 1.00210 D20 0.48578 0.00078 0.00000 0.38461 0.38475 0.87053 D21 -2.67205 0.00090 0.00000 0.41016 0.41005 -2.26199 D22 2.61446 0.00053 0.00000 0.38151 0.38164 2.99610 D23 -0.54337 0.00065 0.00000 0.40706 0.40695 -0.13643 D24 -1.62170 0.00096 0.00000 0.39388 0.39398 -1.22771 D25 1.50366 0.00108 0.00000 0.41943 0.41929 1.92295 D26 0.02383 0.00000 0.00000 -0.01398 -0.01416 0.00967 D27 -3.11828 -0.00009 0.00000 -0.02097 -0.02114 -3.13942 D28 -3.13437 0.00010 0.00000 0.01176 0.01194 -3.12243 D29 0.00671 0.00001 0.00000 0.00478 0.00496 0.01166 Item Value Threshold Converged? Maximum Force 0.007330 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.957173 0.001800 NO RMS Displacement 0.219272 0.001200 NO Predicted change in Energy=-3.224395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918672 -0.613600 -0.262243 2 1 0 -1.436262 -1.357885 -0.870064 3 1 0 -2.991473 -0.633258 -0.247376 4 6 0 -1.228960 0.281552 0.413408 5 1 0 -1.748353 1.021477 0.999286 6 6 0 0.286589 0.400954 0.395104 7 1 0 0.729219 -0.451675 -0.107745 8 1 0 0.662229 0.412600 1.412861 9 6 0 0.751512 1.702593 -0.311155 10 1 0 0.295817 2.559583 0.172099 11 1 0 0.405668 1.678219 -1.340966 12 6 0 2.251615 1.849186 -0.293686 13 1 0 2.799495 0.982375 -0.625038 14 6 0 2.896541 2.929312 0.097515 15 1 0 2.378570 3.802441 0.449390 16 1 0 3.968517 2.983380 0.088760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075233 0.000000 3 H 1.073084 1.825241 0.000000 4 C 1.316626 2.092374 2.092837 0.000000 5 H 2.072183 3.041913 2.416125 1.077271 0.000000 6 C 2.514876 2.768100 3.496865 1.520355 2.211578 7 H 2.657332 2.468128 3.727736 2.154921 3.087727 8 H 3.243471 3.570718 4.147257 2.143053 2.520453 9 C 3.535113 3.803322 4.412505 2.542954 2.903532 10 H 3.893804 4.408261 4.601790 2.751836 2.688613 11 H 3.437824 3.582232 4.251991 2.774980 3.247753 12 C 4.843304 4.921174 5.801262 3.882249 4.284464 13 H 4.993982 4.845461 6.023969 4.218764 4.829377 14 C 5.988984 6.171665 6.890542 4.912248 5.101772 15 H 6.202751 6.551554 6.999876 5.041054 5.006759 16 H 6.908000 6.998397 7.850765 5.866774 6.112342 6 7 8 9 10 6 C 0.000000 7 H 1.084322 0.000000 8 H 1.084929 1.750343 0.000000 9 C 1.552166 2.163965 2.155060 0.000000 10 H 2.170137 3.055131 2.506648 1.084262 0.000000 11 H 2.158593 2.482332 3.041575 1.086607 1.754491 12 C 2.536363 2.765181 2.739020 1.507350 2.132315 13 H 2.773705 2.571018 3.007588 2.193507 3.064542 14 C 3.645957 4.021255 3.613327 2.504596 2.627932 15 H 3.993675 4.596549 3.919837 2.763169 2.441197 16 H 4.507701 4.725598 4.392459 3.485609 3.698009 11 12 13 14 15 11 H 0.000000 12 C 2.129213 0.000000 13 H 2.593677 1.077649 0.000000 14 C 3.136704 1.317437 2.078958 0.000000 15 H 3.407350 2.093677 3.047022 1.074460 0.000000 16 H 4.054807 2.092944 2.424901 1.073374 1.824513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961973 -0.155117 -0.261314 2 1 0 -2.972153 -1.195785 -0.531558 3 1 0 -3.862061 0.395992 -0.455299 4 6 0 -1.896877 0.413106 0.264229 5 1 0 -1.919540 1.462262 0.507685 6 6 0 -0.574060 -0.292930 0.515525 7 1 0 -0.679003 -1.361750 0.365978 8 1 0 -0.267503 -0.134393 1.544096 9 6 0 0.547530 0.240731 -0.415314 10 1 0 0.644304 1.313134 -0.287995 11 1 0 0.258670 0.052557 -1.445782 12 6 0 1.872374 -0.423815 -0.140954 13 1 0 1.844813 -1.500490 -0.104383 14 6 0 3.007032 0.215674 0.057152 15 1 0 3.062685 1.288612 0.044085 16 1 0 3.925630 -0.306037 0.247225 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3399335 1.3426010 1.3233873 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 212.4935556002 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= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983089 0.183106 -0.002725 -0.000257 Ang= 21.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722239. 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) = -231.691925479 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.001578576 0.000434068 -0.000783544 2 1 -0.000352439 -0.000043158 0.000520871 3 1 -0.000161963 -0.000446464 0.000751973 4 6 0.004921630 0.001467754 -0.003291139 5 1 0.000994521 -0.000408679 0.000520866 6 6 -0.003691318 0.000521110 0.001909384 7 1 -0.001539829 -0.000965157 -0.000226505 8 1 0.000222434 -0.000156237 0.000681218 9 6 -0.002241980 0.000429878 -0.000710372 10 1 -0.000776653 0.000400316 -0.000659790 11 1 -0.001080153 -0.000415096 0.000575550 12 6 0.001369036 0.000040585 0.001918631 13 1 0.000964383 0.001483762 -0.000992461 14 6 -0.000074713 -0.002493956 0.000360512 15 1 -0.000120541 0.000150801 -0.000407218 16 1 -0.000010991 0.000000473 -0.000167977 ------------------------------------------------------------------- Cartesian Forces: Max 0.004921630 RMS 0.001364725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007064532 RMS 0.001149780 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.87D-03 DEPred=-3.22D-03 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.7953D+00 3.0438D+00 Trust test= 5.80D-01 RLast= 1.01D+00 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00173 0.00234 0.01262 0.01289 Eigenvalues --- 0.02581 0.02657 0.02683 0.02771 0.04016 Eigenvalues --- 0.04068 0.05154 0.05566 0.09132 0.09371 Eigenvalues --- 0.12457 0.12698 0.14300 0.15079 0.15995 Eigenvalues --- 0.16000 0.16117 0.16986 0.20798 0.21324 Eigenvalues --- 0.22098 0.25017 0.27249 0.28980 0.37044 Eigenvalues --- 0.37192 0.37220 0.37223 0.37228 0.37230 Eigenvalues --- 0.37231 0.37254 0.37540 0.38952 0.44176 Eigenvalues --- 0.53972 0.84714 RFO step: Lambda=-8.59529774D-04 EMin= 1.13661969D-03 Quartic linear search produced a step of 0.18727. Iteration 1 RMS(Cart)= 0.10319148 RMS(Int)= 0.00671702 Iteration 2 RMS(Cart)= 0.00888942 RMS(Int)= 0.00013898 Iteration 3 RMS(Cart)= 0.00006155 RMS(Int)= 0.00012785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 -0.00042 0.00033 -0.00101 -0.00068 2.03122 R2 2.02783 0.00018 -0.00007 0.00108 0.00102 2.02885 R3 2.48806 -0.00077 0.00129 0.00473 0.00603 2.49409 R4 2.03575 -0.00048 0.00025 -0.00110 -0.00085 2.03490 R5 2.87306 -0.00706 0.00803 -0.01271 -0.00468 2.86838 R6 2.04907 0.00024 -0.00050 -0.00019 -0.00069 2.04838 R7 2.05022 0.00071 -0.00053 0.00127 0.00074 2.05095 R8 2.93317 -0.00089 0.00144 0.00020 0.00164 2.93481 R9 2.04896 0.00035 -0.00050 0.00008 -0.00042 2.04853 R10 2.05339 -0.00019 0.00033 0.00013 0.00046 2.05385 R11 2.84848 0.00205 -0.00113 0.01312 0.01200 2.86048 R12 2.03646 -0.00040 0.00039 -0.00071 -0.00032 2.03614 R13 2.48960 -0.00209 0.00162 0.00230 0.00392 2.49352 R14 2.03044 0.00005 -0.00017 -0.00024 -0.00040 2.03003 R15 2.02838 -0.00001 0.00008 0.00069 0.00076 2.02915 A1 2.03051 -0.00006 0.00002 -0.00151 -0.00166 2.02885 A2 2.12431 0.00035 -0.00111 -0.00024 -0.00152 2.12279 A3 2.12828 -0.00028 0.00109 0.00219 0.00310 2.13139 A4 2.08691 0.00097 0.00064 0.00964 0.00978 2.09669 A5 2.17658 -0.00021 -0.00024 0.00100 0.00026 2.17684 A6 2.01886 -0.00073 -0.00048 -0.00832 -0.00929 2.00957 A7 1.92917 -0.00090 0.00228 -0.01569 -0.01341 1.91575 A8 1.91207 0.00095 -0.00181 0.00841 0.00663 1.91870 A9 1.94972 -0.00205 0.00358 -0.00836 -0.00481 1.94492 A10 1.87773 -0.00017 0.00011 0.00906 0.00916 1.88689 A11 1.90300 0.00171 -0.00169 0.00567 0.00386 1.90686 A12 1.89034 0.00055 -0.00264 0.00192 -0.00073 1.88961 A13 1.91148 0.00026 -0.00008 -0.00348 -0.00356 1.90792 A14 1.89345 -0.00011 0.00000 -0.00875 -0.00876 1.88469 A15 1.95452 -0.00155 -0.00056 -0.00227 -0.00283 1.95169 A16 1.88217 -0.00054 0.00295 -0.00161 0.00128 1.88345 A17 1.91371 0.00077 -0.00016 0.00616 0.00599 1.91969 A18 1.90701 0.00119 -0.00200 0.00986 0.00783 1.91484 A19 2.00884 0.00115 -0.00431 0.00043 -0.00397 2.00488 A20 2.17773 0.00052 0.00026 0.00629 0.00646 2.18419 A21 2.09658 -0.00168 0.00406 -0.00651 -0.00254 2.09404 A22 2.12645 -0.00009 -0.00129 -0.00349 -0.00482 2.12163 A23 2.12677 -0.00001 0.00121 0.00399 0.00517 2.13194 A24 2.02995 0.00011 0.00008 -0.00040 -0.00036 2.02959 D1 3.12474 0.00073 -0.00552 0.03799 0.03264 -3.12580 D2 0.02911 0.00001 -0.00282 -0.02549 -0.02848 0.00063 D3 -0.00270 -0.00038 -0.00103 -0.00057 -0.00142 -0.00413 D4 -3.09833 -0.00110 0.00167 -0.06404 -0.06255 3.12231 D5 -0.17202 0.00032 0.01697 0.04347 0.06026 -0.11176 D6 -2.23825 0.00048 0.01656 0.03667 0.05312 -2.18513 D7 1.95028 0.00047 0.01876 0.03403 0.05271 2.00299 D8 3.01392 -0.00041 0.01956 -0.01820 0.00142 3.01534 D9 0.94770 -0.00025 0.01915 -0.02500 -0.00572 0.94198 D10 -1.14696 -0.00026 0.02135 -0.02764 -0.00612 -1.15308 D11 0.98264 0.00035 0.00269 0.01404 0.01674 0.99938 D12 -1.06757 0.00092 -0.00080 0.02294 0.02215 -1.04542 D13 3.10948 0.00048 0.00206 0.01791 0.01998 3.12946 D14 3.11998 -0.00096 0.00675 -0.00740 -0.00067 3.11932 D15 1.06978 -0.00040 0.00326 0.00150 0.00474 1.07451 D16 -1.03636 -0.00084 0.00612 -0.00353 0.00257 -1.03379 D17 -1.12474 0.00008 0.00443 0.00752 0.01197 -1.11277 D18 3.10824 0.00065 0.00094 0.01643 0.01738 3.12561 D19 1.00210 0.00020 0.00380 0.01139 0.01521 1.01731 D20 0.87053 0.00062 0.07205 0.14684 0.21891 1.08944 D21 -2.26199 0.00030 0.07679 0.11953 0.19630 -2.06569 D22 2.99610 0.00045 0.07147 0.14518 0.21665 -3.07043 D23 -0.13643 0.00014 0.07621 0.11787 0.19404 0.05762 D24 -1.22771 0.00094 0.07378 0.15265 0.22647 -1.00124 D25 1.92295 0.00063 0.07852 0.12534 0.20386 2.12680 D26 0.00967 -0.00021 -0.00265 0.00537 0.00269 0.01236 D27 -3.13942 0.00031 -0.00396 0.02328 0.01929 -3.12013 D28 -3.12243 -0.00055 0.00224 -0.02325 -0.02099 3.13977 D29 0.01166 -0.00004 0.00093 -0.00535 -0.00439 0.00727 Item Value Threshold Converged? Maximum Force 0.007065 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.432430 0.001800 NO RMS Displacement 0.107679 0.001200 NO Predicted change in Energy=-6.447877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904674 -0.645087 -0.222208 2 1 0 -1.403290 -1.426952 -0.763181 3 1 0 -2.975992 -0.704935 -0.185324 4 6 0 -1.234614 0.319672 0.379598 5 1 0 -1.760844 1.083019 0.927258 6 6 0 0.277820 0.447979 0.386118 7 1 0 0.721810 -0.425828 -0.076806 8 1 0 0.639576 0.509182 1.407539 9 6 0 0.742683 1.721162 -0.372049 10 1 0 0.281375 2.593821 0.076055 11 1 0 0.392104 1.647470 -1.398162 12 6 0 2.249282 1.866761 -0.356461 13 1 0 2.786486 1.071714 -0.846639 14 6 0 2.909612 2.872752 0.184889 15 1 0 2.399785 3.679416 0.678222 16 1 0 3.980934 2.937108 0.151303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073622 1.824450 0.000000 4 C 1.319815 2.094061 2.097941 0.000000 5 H 2.080459 3.047193 2.431297 1.076823 0.000000 6 C 2.515578 2.768101 3.499007 1.517880 2.202784 7 H 2.639628 2.447327 3.709908 2.142818 3.073814 8 H 3.234443 3.554426 4.133235 2.145965 2.514353 9 C 3.553884 3.829988 4.444025 2.537489 2.891898 10 H 3.918967 4.439485 4.643335 2.749930 2.679128 11 H 3.451649 3.616451 4.283557 2.751307 3.218908 12 C 4.856209 4.935104 5.826354 3.882370 4.282908 13 H 5.034313 4.878987 6.066298 4.270652 4.881090 14 C 5.976477 6.163393 6.897626 4.871420 5.056423 15 H 6.167696 6.528094 6.990510 4.958418 4.910614 16 H 6.900146 6.990791 7.859810 5.839951 6.083400 6 7 8 9 10 6 C 0.000000 7 H 1.083958 0.000000 8 H 1.085318 1.756214 0.000000 9 C 1.553032 2.167295 2.155565 0.000000 10 H 2.168130 3.055426 2.499375 1.084037 0.000000 11 H 2.153020 2.480575 3.037911 1.086850 1.755322 12 C 2.539888 2.768997 2.746975 1.513698 2.142042 13 H 2.863938 2.664237 3.163382 2.196394 3.073069 14 C 3.584180 3.966811 3.497771 2.516331 2.645236 15 H 3.876886 4.498743 3.698732 2.771970 2.455358 16 H 4.468104 4.688630 4.317132 3.498384 3.716213 11 12 13 14 15 11 H 0.000000 12 C 2.140640 0.000000 13 H 2.523636 1.077480 0.000000 14 C 3.216397 1.319512 2.079170 0.000000 15 H 3.531424 2.092591 3.045464 1.074248 0.000000 16 H 4.116273 2.098114 2.429463 1.073778 1.824472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970808 -0.208735 -0.170084 2 1 0 -2.984340 -1.282306 -0.221204 3 1 0 -3.894689 0.289031 -0.396662 4 6 0 -1.882596 0.454101 0.173944 5 1 0 -1.900069 1.529244 0.231483 6 6 0 -0.554444 -0.189169 0.529155 7 1 0 -0.667483 -1.266550 0.567045 8 1 0 -0.228616 0.150476 1.507108 9 6 0 0.546554 0.174250 -0.504112 10 1 0 0.644693 1.252426 -0.559269 11 1 0 0.223110 -0.182271 -1.478545 12 6 0 1.879398 -0.449188 -0.148957 13 1 0 1.887860 -1.526602 -0.140593 14 6 0 2.982979 0.220983 0.123242 15 1 0 3.003700 1.295027 0.120474 16 1 0 3.909341 -0.271929 0.351035 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1101535 1.3478272 1.3295554 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 212.4323688980 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997660 0.068355 -0.000931 -0.000654 Ang= 7.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692282552 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0020 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 0.002998956 0.003005855 0.002681152 2 1 -0.000110241 0.000196597 -0.000072032 3 1 0.000208852 0.001052745 -0.000581500 4 6 0.002564652 -0.003829182 0.000529878 5 1 -0.000794372 0.000023051 -0.001001599 6 6 -0.003486128 0.000817641 -0.001689866 7 1 0.000421033 -0.000584376 0.000420887 8 1 -0.000457931 -0.000772457 0.000148038 9 6 0.001147221 -0.000202693 0.000597747 10 1 -0.000123850 0.000629553 -0.000212991 11 1 0.000507528 0.000854670 0.000678062 12 6 -0.000170435 0.002133700 -0.000917940 13 1 0.000821989 0.000600583 0.000619586 14 6 -0.003109126 -0.003445122 -0.001584376 15 1 -0.000022143 0.000521756 -0.000104153 16 1 -0.000396004 -0.001002323 0.000489106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003829182 RMS 0.001467102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005607628 RMS 0.001309998 Search for a local minimum. Step number 15 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 14 15 DE= -3.57D-04 DEPred=-6.45D-04 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 4.7012D+00 1.5953D+00 Trust test= 5.54D-01 RLast= 5.32D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00175 0.00236 0.01265 0.01615 Eigenvalues --- 0.02621 0.02667 0.02690 0.03159 0.04044 Eigenvalues --- 0.04208 0.05271 0.05563 0.09043 0.09310 Eigenvalues --- 0.12630 0.12675 0.14532 0.15369 0.15872 Eigenvalues --- 0.16000 0.16023 0.17009 0.20826 0.21387 Eigenvalues --- 0.22169 0.25029 0.26923 0.28928 0.36984 Eigenvalues --- 0.37186 0.37222 0.37227 0.37229 0.37230 Eigenvalues --- 0.37251 0.37286 0.37527 0.38941 0.40514 Eigenvalues --- 0.53963 0.83609 RFO step: Lambda=-3.40343177D-04 EMin= 1.43270599D-03 Quartic linear search produced a step of -0.22724. Iteration 1 RMS(Cart)= 0.03181269 RMS(Int)= 0.00045056 Iteration 2 RMS(Cart)= 0.00087883 RMS(Int)= 0.00004543 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00004543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03122 -0.00016 0.00015 -0.00021 -0.00006 2.03116 R2 2.02885 -0.00029 -0.00023 -0.00009 -0.00032 2.02853 R3 2.49409 -0.00561 -0.00137 -0.00337 -0.00474 2.48935 R4 2.03490 -0.00010 0.00019 -0.00026 -0.00007 2.03483 R5 2.86838 -0.00490 0.00106 -0.00939 -0.00833 2.86005 R6 2.04838 0.00046 0.00016 0.00086 0.00102 2.04940 R7 2.05095 -0.00006 -0.00017 0.00007 -0.00010 2.05086 R8 2.93481 -0.00012 -0.00037 0.00042 0.00005 2.93485 R9 2.04853 0.00047 0.00010 0.00083 0.00093 2.04946 R10 2.05385 -0.00086 -0.00010 -0.00121 -0.00132 2.05253 R11 2.86048 -0.00299 -0.00273 -0.00437 -0.00710 2.85338 R12 2.03614 -0.00032 0.00007 -0.00048 -0.00041 2.03573 R13 2.49352 -0.00525 -0.00089 -0.00355 -0.00444 2.48908 R14 2.03003 0.00035 0.00009 0.00054 0.00063 2.03067 R15 2.02915 -0.00047 -0.00017 -0.00045 -0.00063 2.02852 A1 2.02885 0.00035 0.00038 0.00039 0.00074 2.02959 A2 2.12279 0.00042 0.00035 0.00210 0.00242 2.12522 A3 2.13139 -0.00075 -0.00071 -0.00227 -0.00300 2.12838 A4 2.09669 -0.00075 -0.00222 -0.00286 -0.00516 2.09153 A5 2.17684 -0.00036 -0.00006 -0.00023 -0.00037 2.17647 A6 2.00957 0.00113 0.00211 0.00338 0.00542 2.01498 A7 1.91575 0.00030 0.00305 -0.00119 0.00185 1.91760 A8 1.91870 -0.00035 -0.00151 -0.00080 -0.00231 1.91639 A9 1.94492 -0.00072 0.00109 0.00179 0.00288 1.94780 A10 1.88689 -0.00046 -0.00208 -0.00265 -0.00474 1.88215 A11 1.90686 0.00042 -0.00088 0.00237 0.00150 1.90836 A12 1.88961 0.00081 0.00017 0.00039 0.00056 1.89017 A13 1.90792 0.00058 0.00081 -0.00101 -0.00020 1.90771 A14 1.88469 0.00107 0.00199 0.00195 0.00394 1.88864 A15 1.95169 -0.00148 0.00064 -0.00478 -0.00413 1.94756 A16 1.88345 -0.00050 -0.00029 -0.00209 -0.00237 1.88108 A17 1.91969 0.00036 -0.00136 0.00389 0.00253 1.92222 A18 1.91484 0.00000 -0.00178 0.00206 0.00029 1.91513 A19 2.00488 0.00188 0.00090 0.00503 0.00575 2.01062 A20 2.18419 -0.00146 -0.00147 -0.00055 -0.00219 2.18200 A21 2.09404 -0.00041 0.00058 -0.00411 -0.00371 2.09033 A22 2.12163 0.00066 0.00109 0.00153 0.00262 2.12425 A23 2.13194 -0.00094 -0.00117 -0.00210 -0.00327 2.12866 A24 2.02959 0.00028 0.00008 0.00061 0.00068 2.03027 D1 -3.12580 -0.00060 -0.00742 -0.01396 -0.02135 3.13603 D2 0.00063 0.00031 0.00647 0.01008 0.01653 0.01716 D3 -0.00413 0.00045 0.00032 -0.00047 -0.00013 -0.00425 D4 3.12231 0.00136 0.01421 0.02356 0.03775 -3.12313 D5 -0.11176 -0.00066 -0.01369 0.00351 -0.01019 -0.12196 D6 -2.18513 -0.00007 -0.01207 0.00797 -0.00411 -2.18924 D7 2.00299 -0.00039 -0.01198 0.00686 -0.00513 1.99786 D8 3.01534 0.00020 -0.00032 0.02642 0.02612 3.04146 D9 0.94198 0.00079 0.00130 0.03089 0.03220 0.97418 D10 -1.15308 0.00047 0.00139 0.02978 0.03118 -1.12191 D11 0.99938 0.00001 -0.00380 0.02001 0.01620 1.01558 D12 -1.04542 -0.00031 -0.00503 0.02196 0.01692 -1.02850 D13 3.12946 -0.00011 -0.00454 0.02106 0.01652 -3.13721 D14 3.11932 0.00021 0.00015 0.02128 0.02143 3.14075 D15 1.07451 -0.00011 -0.00108 0.02323 0.02215 1.09667 D16 -1.03379 0.00009 -0.00058 0.02232 0.02175 -1.01205 D17 -1.11277 0.00035 -0.00272 0.01964 0.01692 -1.09585 D18 3.12561 0.00003 -0.00395 0.02159 0.01764 -3.13993 D19 1.01731 0.00023 -0.00346 0.02069 0.01723 1.03454 D20 1.08944 -0.00015 -0.04975 0.07626 0.02648 1.11593 D21 -2.06569 0.00052 -0.04461 0.10822 0.06366 -2.00204 D22 -3.07043 -0.00016 -0.04923 0.07445 0.02519 -3.04524 D23 0.05762 0.00051 -0.04409 0.10642 0.06236 0.11998 D24 -1.00124 -0.00055 -0.05146 0.07550 0.02400 -0.97725 D25 2.12680 0.00012 -0.04633 0.10747 0.06117 2.18798 D26 0.01236 -0.00066 -0.00061 -0.03183 -0.03239 -0.02003 D27 -3.12013 -0.00113 -0.00438 -0.03725 -0.04158 3.12148 D28 3.13977 0.00006 0.00477 0.00171 0.00642 -3.13699 D29 0.00727 -0.00041 0.00100 -0.00370 -0.00276 0.00451 Item Value Threshold Converged? Maximum Force 0.005608 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.100333 0.001800 NO RMS Displacement 0.032106 0.001200 NO Predicted change in Energy=-2.134963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885728 -0.655650 -0.206836 2 1 0 -1.377720 -1.444374 -0.731361 3 1 0 -2.957893 -0.706672 -0.194360 4 6 0 -1.227353 0.319306 0.385871 5 1 0 -1.768104 1.096702 0.898428 6 6 0 0.279104 0.464871 0.388097 7 1 0 0.734742 -0.411104 -0.060451 8 1 0 0.639565 0.541275 1.408899 9 6 0 0.732078 1.733258 -0.385203 10 1 0 0.275425 2.608768 0.063298 11 1 0 0.369179 1.656112 -1.406026 12 6 0 2.235360 1.874901 -0.387986 13 1 0 2.768950 1.091389 -0.899733 14 6 0 2.904059 2.846957 0.197567 15 1 0 2.403886 3.641658 0.720066 16 1 0 3.976501 2.889857 0.179882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074842 0.000000 3 H 1.073451 1.824698 0.000000 4 C 1.317307 2.093176 2.093817 0.000000 5 H 2.075134 3.043958 2.421145 1.076787 0.000000 6 C 2.509185 2.764683 3.491406 1.513475 2.202432 7 H 2.635924 2.445458 3.706865 2.140682 3.075251 8 H 3.228054 3.548656 4.131527 2.140383 2.523083 9 C 3.548465 3.829937 4.427817 2.536372 2.881635 10 H 3.924282 4.448858 4.638198 2.757541 2.675780 11 H 3.444837 3.622132 4.256793 2.747154 3.192402 12 C 4.839409 4.918317 5.802749 3.874160 4.276468 13 H 5.019789 4.863468 6.043783 4.268411 4.880397 14 C 5.947593 6.132867 6.866176 4.846962 5.038224 15 H 6.142214 6.501916 6.963679 4.933113 4.890206 16 H 6.861917 6.948641 7.820544 5.807776 6.060710 6 7 8 9 10 6 C 0.000000 7 H 1.084497 0.000000 8 H 1.085268 1.753589 0.000000 9 C 1.553056 2.168815 2.155964 0.000000 10 H 2.168364 3.057109 2.493545 1.084529 0.000000 11 H 2.155469 2.493510 3.039699 1.086153 1.753642 12 C 2.533265 2.754080 2.748439 1.509943 2.140926 13 H 2.872346 2.664561 3.188525 2.196722 3.073685 14 C 3.549792 3.922687 3.451293 2.509471 2.642816 15 H 3.836259 4.451981 3.633138 2.767409 2.455311 16 H 4.426586 4.632830 4.261627 3.490462 3.713565 11 12 13 14 15 11 H 0.000000 12 C 2.137033 0.000000 13 H 2.516774 1.077263 0.000000 14 C 3.227265 1.317164 2.074691 0.000000 15 H 3.550028 2.092274 3.043172 1.074583 0.000000 16 H 4.129166 2.093844 2.420380 1.073446 1.824862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960457 -0.224020 -0.146535 2 1 0 -2.971760 -1.298792 -0.151199 3 1 0 -3.879722 0.262224 -0.412645 4 6 0 -1.877227 0.456770 0.167209 5 1 0 -1.899303 1.533281 0.156825 6 6 0 -0.544702 -0.162954 0.529043 7 1 0 -0.648873 -1.239322 0.610986 8 1 0 -0.213554 0.213264 1.491648 9 6 0 0.545678 0.169463 -0.525734 10 1 0 0.648750 1.245958 -0.607814 11 1 0 0.212093 -0.206130 -1.488739 12 6 0 1.873437 -0.454018 -0.167604 13 1 0 1.886152 -1.531144 -0.156067 14 6 0 2.963706 0.216209 0.143896 15 1 0 2.984866 1.290580 0.146587 16 1 0 3.878738 -0.278619 0.408753 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9130669 1.3585756 1.3413370 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 212.8457477655 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.011484 -0.000207 -0.000255 Ang= 1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692499649 A.U. after 11 cycles NFock= 11 Conv=0.17D-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 0.000922457 0.001209352 0.000377447 2 1 -0.000069095 0.000004315 0.000237847 3 1 0.000079322 0.000071289 0.000214290 4 6 0.001755166 -0.000235929 -0.001461705 5 1 -0.000171243 -0.000195500 0.000146940 6 6 -0.001416376 -0.000359469 0.000291481 7 1 0.000064827 -0.000227830 0.000168576 8 1 0.000231124 -0.000241455 0.000142206 9 6 -0.000688531 0.000311157 -0.000869431 10 1 0.000188121 0.000343968 -0.000110357 11 1 -0.000127751 0.000300043 0.000367932 12 6 0.000268387 -0.000513328 0.001182082 13 1 0.000284677 0.000458309 -0.000014040 14 6 -0.001252004 -0.001020926 -0.000402554 15 1 0.000061231 0.000161697 -0.000016235 16 1 -0.000130312 -0.000065692 -0.000254479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755166 RMS 0.000595468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002586316 RMS 0.000561407 Search for a local minimum. Step number 16 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 15 16 DE= -2.17D-04 DEPred=-2.13D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 4.7012D+00 4.7384D-01 Trust test= 1.02D+00 RLast= 1.58D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00180 0.00237 0.01265 0.01733 Eigenvalues --- 0.02595 0.02654 0.02692 0.03477 0.04041 Eigenvalues --- 0.04329 0.05224 0.05550 0.09037 0.09339 Eigenvalues --- 0.12645 0.12883 0.14356 0.15107 0.15858 Eigenvalues --- 0.16001 0.16012 0.16790 0.20831 0.21395 Eigenvalues --- 0.22042 0.25457 0.26951 0.28831 0.35195 Eigenvalues --- 0.37107 0.37199 0.37223 0.37229 0.37230 Eigenvalues --- 0.37231 0.37273 0.37488 0.37546 0.38973 Eigenvalues --- 0.53955 0.73036 RFO step: Lambda=-6.88702510D-05 EMin= 1.50855738D-03 Quartic linear search produced a step of 0.04424. Iteration 1 RMS(Cart)= 0.00821715 RMS(Int)= 0.00003311 Iteration 2 RMS(Cart)= 0.00005042 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00015 0.00000 -0.00034 -0.00035 2.03081 R2 2.02853 -0.00008 -0.00001 -0.00011 -0.00013 2.02840 R3 2.48935 -0.00179 -0.00021 -0.00258 -0.00279 2.48656 R4 2.03483 0.00001 0.00000 0.00020 0.00019 2.03503 R5 2.86005 -0.00259 -0.00037 -0.00698 -0.00735 2.85270 R6 2.04940 0.00014 0.00005 0.00057 0.00061 2.05001 R7 2.05086 0.00019 0.00000 0.00051 0.00051 2.05136 R8 2.93485 -0.00037 0.00000 -0.00091 -0.00091 2.93394 R9 2.04946 0.00015 0.00004 0.00056 0.00060 2.05006 R10 2.05253 -0.00032 -0.00006 -0.00102 -0.00107 2.05146 R11 2.85338 -0.00086 -0.00031 -0.00226 -0.00257 2.85081 R12 2.03573 -0.00019 -0.00002 -0.00052 -0.00054 2.03519 R13 2.48908 -0.00165 -0.00020 -0.00214 -0.00234 2.48674 R14 2.03067 0.00008 0.00003 0.00034 0.00036 2.03103 R15 2.02852 -0.00013 -0.00003 -0.00026 -0.00029 2.02823 A1 2.02959 0.00011 0.00003 0.00045 0.00048 2.03006 A2 2.12522 0.00012 0.00011 0.00081 0.00091 2.12613 A3 2.12838 -0.00024 -0.00013 -0.00126 -0.00139 2.12699 A4 2.09153 -0.00022 -0.00023 -0.00295 -0.00319 2.08834 A5 2.17647 0.00004 -0.00002 0.00098 0.00095 2.17742 A6 2.01498 0.00019 0.00024 0.00207 0.00230 2.01728 A7 1.91760 0.00033 0.00008 0.00228 0.00236 1.91996 A8 1.91639 0.00046 -0.00010 0.00237 0.00227 1.91866 A9 1.94780 -0.00136 0.00013 -0.00330 -0.00317 1.94463 A10 1.88215 -0.00034 -0.00021 -0.00276 -0.00297 1.87918 A11 1.90836 0.00052 0.00007 0.00100 0.00107 1.90943 A12 1.89017 0.00043 0.00002 0.00038 0.00041 1.89058 A13 1.90771 0.00063 -0.00001 0.00111 0.00109 1.90881 A14 1.88864 0.00040 0.00017 0.00276 0.00293 1.89157 A15 1.94756 -0.00129 -0.00018 -0.00399 -0.00418 1.94338 A16 1.88108 -0.00032 -0.00010 -0.00147 -0.00157 1.87950 A17 1.92222 0.00006 0.00011 -0.00261 -0.00250 1.91972 A18 1.91513 0.00056 0.00001 0.00437 0.00439 1.91952 A19 2.01062 0.00086 0.00025 0.00486 0.00510 2.01573 A20 2.18200 -0.00080 -0.00010 -0.00307 -0.00319 2.17881 A21 2.09033 -0.00005 -0.00016 -0.00160 -0.00178 2.08854 A22 2.12425 0.00029 0.00012 0.00205 0.00216 2.12642 A23 2.12866 -0.00033 -0.00014 -0.00201 -0.00216 2.12650 A24 2.03027 0.00005 0.00003 -0.00004 -0.00002 2.03025 D1 3.13603 0.00025 -0.00094 0.00671 0.00577 -3.14139 D2 0.01716 0.00009 0.00073 0.00136 0.00209 0.01924 D3 -0.00425 -0.00005 -0.00001 0.00122 0.00121 -0.00304 D4 -3.12313 -0.00020 0.00167 -0.00414 -0.00247 -3.12560 D5 -0.12196 0.00010 -0.00045 0.00873 0.00828 -0.11368 D6 -2.18924 0.00005 -0.00018 0.00929 0.00911 -2.18014 D7 1.99786 0.00008 -0.00023 0.00936 0.00913 2.00699 D8 3.04146 -0.00004 0.00116 0.00364 0.00479 3.04625 D9 0.97418 -0.00010 0.00142 0.00420 0.00562 0.97980 D10 -1.12191 -0.00006 0.00138 0.00427 0.00565 -1.11626 D11 1.01558 0.00021 0.00072 0.00006 0.00078 1.01636 D12 -1.02850 0.00002 0.00075 -0.00035 0.00040 -1.02810 D13 -3.13721 -0.00013 0.00073 -0.00511 -0.00438 -3.14159 D14 3.14075 0.00009 0.00095 0.00144 0.00239 -3.14005 D15 1.09667 -0.00010 0.00098 0.00104 0.00202 1.09868 D16 -1.01205 -0.00025 0.00096 -0.00373 -0.00277 -1.01481 D17 -1.09585 0.00021 0.00075 -0.00109 -0.00034 -1.09619 D18 -3.13993 0.00002 0.00078 -0.00149 -0.00071 -3.14064 D19 1.03454 -0.00013 0.00076 -0.00626 -0.00550 1.02905 D20 1.11593 0.00012 0.00117 -0.00923 -0.00806 1.10786 D21 -2.00204 -0.00007 0.00282 -0.01859 -0.01578 -2.01782 D22 -3.04524 0.00009 0.00111 -0.01231 -0.01119 -3.05644 D23 0.11998 -0.00010 0.00276 -0.02167 -0.01891 0.10106 D24 -0.97725 0.00008 0.00106 -0.01303 -0.01196 -0.98921 D25 2.18798 -0.00011 0.00271 -0.02238 -0.01968 2.16829 D26 -0.02003 0.00002 -0.00143 0.00118 -0.00026 -0.02029 D27 3.12148 0.00026 -0.00184 0.00785 0.00600 3.12748 D28 -3.13699 -0.00019 0.00028 -0.00866 -0.00837 3.13782 D29 0.00451 0.00005 -0.00012 -0.00199 -0.00210 0.00241 Item Value Threshold Converged? Maximum Force 0.002586 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.025089 0.001800 NO RMS Displacement 0.008214 0.001200 NO Predicted change in Energy=-3.488979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885058 -0.652466 -0.206277 2 1 0 -1.381692 -1.446618 -0.726696 3 1 0 -2.957329 -0.698650 -0.190368 4 6 0 -1.222825 0.320644 0.381866 5 1 0 -1.762793 1.099019 0.893978 6 6 0 0.280276 0.460420 0.383572 7 1 0 0.734868 -0.414359 -0.069134 8 1 0 0.644278 0.530157 1.403879 9 6 0 0.732314 1.732099 -0.383881 10 1 0 0.278642 2.606646 0.070260 11 1 0 0.367921 1.663764 -1.404195 12 6 0 2.234561 1.870196 -0.381178 13 1 0 2.773020 1.086208 -0.886457 14 6 0 2.898493 2.848187 0.197089 15 1 0 2.396629 3.649748 0.707750 16 1 0 3.970745 2.892258 0.179944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074658 0.000000 3 H 1.073384 1.824757 0.000000 4 C 1.315830 2.092215 2.091631 0.000000 5 H 2.072006 3.041725 2.415437 1.076890 0.000000 6 C 2.505016 2.762540 3.486393 1.509586 2.200557 7 H 2.634296 2.444948 3.705110 2.139203 3.075095 8 H 3.223156 3.542815 4.125914 2.138803 2.525390 9 C 3.545184 3.832856 4.422608 2.530048 2.873895 10 H 3.921719 4.452055 4.632971 2.752690 2.668128 11 H 3.446134 3.632441 4.255780 2.743074 3.184412 12 C 4.833805 4.919138 5.795783 3.864824 4.266096 13 H 5.018298 4.868507 6.042116 4.261631 4.872752 14 C 5.941349 6.133409 6.857174 4.838168 5.027209 15 H 6.138187 6.504329 6.955578 4.928446 4.882796 16 H 6.855995 6.949563 7.812168 5.798891 6.049712 6 7 8 9 10 6 C 0.000000 7 H 1.084821 0.000000 8 H 1.085535 1.752166 0.000000 9 C 1.552575 2.169414 2.156039 0.000000 10 H 2.168974 3.058438 2.494802 1.084847 0.000000 11 H 2.156810 2.497125 3.040842 1.085584 1.752431 12 C 2.528149 2.750571 2.740644 1.508583 2.138171 13 H 2.866768 2.659658 3.175905 2.198690 3.073916 14 C 3.548418 3.923819 3.451245 2.505096 2.634017 15 H 3.841335 4.458920 3.645159 2.763871 2.445471 16 H 4.424349 4.633212 4.259451 3.485872 3.704758 11 12 13 14 15 11 H 0.000000 12 C 2.138580 0.000000 13 H 2.527078 1.076978 0.000000 14 C 3.220367 1.315927 2.072290 0.000000 15 H 3.538376 2.092567 3.042188 1.074775 0.000000 16 H 4.122989 2.091364 2.415279 1.073295 1.824887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958053 -0.216277 -0.151327 2 1 0 -2.976919 -1.290500 -0.175409 3 1 0 -3.874530 0.281524 -0.405128 4 6 0 -1.872106 0.451358 0.174850 5 1 0 -1.892342 1.527979 0.187845 6 6 0 -0.545858 -0.179918 0.523284 7 1 0 -0.650812 -1.258318 0.576894 8 1 0 -0.214987 0.167729 1.496965 9 6 0 0.545426 0.180823 -0.520485 10 1 0 0.651000 1.259268 -0.572490 11 1 0 0.215010 -0.165602 -1.494809 12 6 0 1.870020 -0.450811 -0.170754 13 1 0 1.885808 -1.527661 -0.175963 14 6 0 2.960195 0.215005 0.145270 15 1 0 2.984533 1.289426 0.158291 16 1 0 3.875492 -0.284922 0.398778 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9724295 1.3620601 1.3444323 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 213.0644138701 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.011002 0.000045 0.000183 Ang= -1.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692531466 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000238998 -0.000326544 -0.000202615 2 1 -0.000032508 0.000004152 -0.000020361 3 1 -0.000000906 -0.000035446 0.000018046 4 6 0.000578623 0.000222398 -0.000111390 5 1 0.000144813 0.000071807 0.000069363 6 6 -0.000224349 -0.000044509 0.000280401 7 1 -0.000170043 -0.000014885 -0.000034133 8 1 0.000021610 0.000025583 0.000066955 9 6 -0.000327557 0.000099843 0.000034981 10 1 0.000093040 0.000034659 -0.000065539 11 1 0.000019714 -0.000092434 -0.000031720 12 6 -0.000034000 -0.000124178 -0.000205666 13 1 -0.000013433 -0.000034886 0.000060723 14 6 0.000056635 0.000335311 -0.000001799 15 1 0.000062793 -0.000164050 0.000099832 16 1 0.000064567 0.000043178 0.000042922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578623 RMS 0.000156339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493334 RMS 0.000114207 Search for a local minimum. Step number 17 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 15 16 17 DE= -3.18D-05 DEPred=-3.49D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 4.7012D+00 1.3763D-01 Trust test= 9.12D-01 RLast= 4.59D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00179 0.00237 0.01271 0.01728 Eigenvalues --- 0.02641 0.02678 0.02774 0.03442 0.04141 Eigenvalues --- 0.04331 0.05301 0.05570 0.09005 0.09370 Eigenvalues --- 0.12611 0.12755 0.14604 0.15125 0.15782 Eigenvalues --- 0.16000 0.16054 0.16955 0.20842 0.21240 Eigenvalues --- 0.21636 0.25165 0.26818 0.28298 0.32522 Eigenvalues --- 0.37134 0.37196 0.37227 0.37229 0.37230 Eigenvalues --- 0.37242 0.37304 0.37353 0.37577 0.38965 Eigenvalues --- 0.54009 0.76617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.01107859D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91866 0.08134 Iteration 1 RMS(Cart)= 0.00885263 RMS(Int)= 0.00003770 Iteration 2 RMS(Cart)= 0.00005429 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00001 0.00003 -0.00007 -0.00004 2.03077 R2 2.02840 0.00000 0.00001 -0.00002 -0.00001 2.02839 R3 2.48656 0.00049 0.00023 0.00030 0.00052 2.48708 R4 2.03503 0.00001 -0.00002 0.00006 0.00004 2.03507 R5 2.85270 -0.00044 0.00060 -0.00237 -0.00177 2.85094 R6 2.05001 -0.00005 -0.00005 -0.00002 -0.00007 2.04994 R7 2.05136 0.00007 -0.00004 0.00015 0.00011 2.05147 R8 2.93394 0.00009 0.00007 0.00052 0.00059 2.93453 R9 2.05006 -0.00004 -0.00005 -0.00003 -0.00008 2.04998 R10 2.05146 0.00003 0.00009 -0.00017 -0.00008 2.05138 R11 2.85081 0.00014 0.00021 -0.00008 0.00013 2.85094 R12 2.03519 -0.00001 0.00004 -0.00012 -0.00007 2.03512 R13 2.48674 0.00031 0.00019 0.00011 0.00030 2.48704 R14 2.03103 -0.00010 -0.00003 -0.00018 -0.00021 2.03082 R15 2.02823 0.00007 0.00002 0.00010 0.00013 2.02836 A1 2.03006 -0.00004 -0.00004 -0.00007 -0.00011 2.02996 A2 2.12613 0.00003 -0.00007 0.00015 0.00007 2.12620 A3 2.12699 0.00001 0.00011 -0.00007 0.00004 2.12703 A4 2.08834 0.00009 0.00026 0.00015 0.00041 2.08875 A5 2.17742 0.00018 -0.00008 0.00081 0.00074 2.17816 A6 2.01728 -0.00027 -0.00019 -0.00097 -0.00116 2.01612 A7 1.91996 -0.00007 -0.00019 -0.00066 -0.00085 1.91911 A8 1.91866 0.00009 -0.00018 0.00117 0.00099 1.91965 A9 1.94463 -0.00018 0.00026 -0.00152 -0.00126 1.94337 A10 1.87918 0.00001 0.00024 0.00029 0.00053 1.87971 A11 1.90943 0.00011 -0.00009 0.00036 0.00027 1.90971 A12 1.89058 0.00005 -0.00003 0.00044 0.00041 1.89098 A13 1.90881 0.00006 -0.00009 0.00091 0.00083 1.90963 A14 1.89157 -0.00006 -0.00024 -0.00007 -0.00030 1.89126 A15 1.94338 0.00007 0.00034 -0.00064 -0.00030 1.94308 A16 1.87950 0.00003 0.00013 0.00017 0.00030 1.87980 A17 1.91972 -0.00009 0.00020 -0.00084 -0.00064 1.91909 A18 1.91952 -0.00001 -0.00036 0.00050 0.00015 1.91967 A19 2.01573 -0.00001 -0.00042 0.00061 0.00019 2.01592 A20 2.17881 -0.00001 0.00026 -0.00066 -0.00040 2.17841 A21 2.08854 0.00002 0.00015 0.00001 0.00015 2.08869 A22 2.12642 -0.00002 -0.00018 0.00009 -0.00009 2.12632 A23 2.12650 0.00007 0.00018 0.00015 0.00032 2.12682 A24 2.03025 -0.00005 0.00000 -0.00021 -0.00021 2.03004 D1 -3.14139 -0.00001 -0.00047 -0.00047 -0.00094 3.14086 D2 0.01924 -0.00003 -0.00017 -0.00035 -0.00052 0.01872 D3 -0.00304 -0.00002 -0.00010 -0.00003 -0.00013 -0.00317 D4 -3.12560 -0.00004 0.00020 0.00009 0.00030 -3.12530 D5 -0.11368 0.00002 -0.00067 -0.00569 -0.00636 -0.12004 D6 -2.18014 -0.00001 -0.00074 -0.00635 -0.00709 -2.18722 D7 2.00699 -0.00001 -0.00074 -0.00669 -0.00744 1.99956 D8 3.04625 -0.00001 -0.00039 -0.00558 -0.00597 3.04029 D9 0.97980 -0.00003 -0.00046 -0.00624 -0.00670 0.97310 D10 -1.11626 -0.00004 -0.00046 -0.00659 -0.00704 -1.12330 D11 1.01636 0.00007 -0.00006 0.00012 0.00006 1.01642 D12 -1.02810 0.00003 -0.00003 -0.00055 -0.00058 -1.02868 D13 -3.14159 0.00005 0.00036 -0.00073 -0.00038 3.14122 D14 -3.14005 -0.00006 -0.00019 -0.00146 -0.00166 3.14148 D15 1.09868 -0.00009 -0.00016 -0.00213 -0.00230 1.09639 D16 -1.01481 -0.00008 0.00022 -0.00232 -0.00209 -1.01690 D17 -1.09619 0.00004 0.00003 -0.00067 -0.00065 -1.09684 D18 -3.14064 0.00001 0.00006 -0.00135 -0.00129 3.14125 D19 1.02905 0.00002 0.00045 -0.00153 -0.00108 1.02796 D20 1.10786 -0.00002 0.00066 0.01521 0.01587 1.12373 D21 -2.01782 0.00002 0.00128 0.01836 0.01965 -1.99818 D22 -3.05644 0.00005 0.00091 0.01537 0.01628 -3.04016 D23 0.10106 0.00009 0.00154 0.01852 0.02006 0.12112 D24 -0.98921 0.00002 0.00097 0.01537 0.01635 -0.97286 D25 2.16829 0.00006 0.00160 0.01852 0.02013 2.18842 D26 -0.02029 0.00013 0.00002 0.00247 0.00250 -0.01780 D27 3.12748 -0.00003 -0.00049 -0.00255 -0.00304 3.12444 D28 3.13782 0.00017 0.00068 0.00574 0.00642 -3.13894 D29 0.00241 0.00001 0.00017 0.00071 0.00088 0.00329 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.032786 0.001800 NO RMS Displacement 0.008855 0.001200 NO Predicted change in Energy=-4.499786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882951 -0.650879 -0.204634 2 1 0 -1.379761 -1.444258 -0.726353 3 1 0 -2.955206 -0.697252 -0.188410 4 6 0 -1.220508 0.322158 0.384013 5 1 0 -1.760035 1.100417 0.896813 6 6 0 0.281537 0.463174 0.385590 7 1 0 0.736236 -0.414027 -0.062205 8 1 0 0.645989 0.539687 1.405312 9 6 0 0.731096 1.730844 -0.390537 10 1 0 0.276261 2.608005 0.057250 11 1 0 0.367083 1.654441 -1.410369 12 6 0 2.233151 1.871779 -0.388281 13 1 0 2.772675 1.093542 -0.901174 14 6 0 2.895718 2.843883 0.201720 15 1 0 2.392762 3.636351 0.725100 16 1 0 3.968004 2.889387 0.186314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074635 0.000000 3 H 1.073379 1.824672 0.000000 4 C 1.316107 2.092486 2.091899 0.000000 5 H 2.072518 3.042145 2.416145 1.076913 0.000000 6 C 2.504893 2.763082 3.486053 1.508651 2.198965 7 H 2.633728 2.445385 3.704441 2.137738 3.073211 8 H 3.225665 3.547350 4.127780 2.138734 2.522289 9 C 3.541244 3.827500 4.418747 2.528454 2.874098 10 H 3.918049 4.447164 4.628979 2.751761 2.669117 11 H 3.439616 3.622330 4.249852 2.741392 3.186638 12 C 4.831131 4.915640 5.793005 3.863356 4.265208 13 H 5.020262 4.869673 6.043475 4.265237 4.876297 14 C 5.934153 6.126107 6.850193 4.830698 5.019847 15 H 6.125886 6.492398 6.943729 4.914869 4.868898 16 H 6.849818 6.943488 7.806102 5.792271 6.042819 6 7 8 9 10 6 C 0.000000 7 H 1.084782 0.000000 8 H 1.085593 1.752519 0.000000 9 C 1.552889 2.169862 2.156658 0.000000 10 H 2.169824 3.059170 2.496379 1.084804 0.000000 11 H 2.156827 2.496474 3.041139 1.085541 1.752552 12 C 2.528209 2.751725 2.740534 1.508654 2.137743 13 H 2.873829 2.669030 3.185817 2.198852 3.073151 14 C 3.540554 3.917524 3.437911 2.505038 2.634021 15 H 3.826433 4.446290 3.619839 2.763465 2.446037 16 H 4.417721 4.628027 4.247686 3.486051 3.704700 11 12 13 14 15 11 H 0.000000 12 C 2.138716 0.000000 13 H 2.522055 1.076939 0.000000 14 C 3.226081 1.316086 2.072488 0.000000 15 H 3.548460 2.092560 3.042199 1.074662 0.000000 16 H 4.128089 2.091746 2.415884 1.073361 1.824728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955470 -0.219574 -0.145480 2 1 0 -2.973531 -1.294046 -0.150373 3 1 0 -3.872262 0.272823 -0.408501 4 6 0 -1.869725 0.454816 0.168359 5 1 0 -1.890174 1.531513 0.161396 6 6 0 -0.543383 -0.167655 0.528044 7 1 0 -0.649143 -1.244328 0.607688 8 1 0 -0.208576 0.203281 1.491799 9 6 0 0.543583 0.167533 -0.529130 10 1 0 0.649207 1.244239 -0.608803 11 1 0 0.209203 -0.203588 -1.492903 12 6 0 1.869881 -0.454676 -0.168815 13 1 0 1.890341 -1.531399 -0.161944 14 6 0 2.955195 0.219624 0.146613 15 1 0 2.972927 1.294119 0.153387 16 1 0 3.871522 -0.273028 0.410703 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8891869 1.3645840 1.3474487 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 213.1180090733 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009590 -0.000114 -0.000140 Ang= 1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722264. 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) = -231.692534718 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000062532 0.000002916 -0.000074824 2 1 0.000007612 -0.000036205 0.000028878 3 1 0.000001968 -0.000009450 0.000015784 4 6 -0.000093447 0.000027328 -0.000003923 5 1 -0.000003004 -0.000001458 0.000032517 6 6 0.000080411 -0.000040765 0.000026337 7 1 0.000025480 0.000037803 -0.000026375 8 1 -0.000019308 0.000027086 -0.000025112 9 6 -0.000064274 0.000077984 0.000034078 10 1 -0.000023854 -0.000045890 0.000012079 11 1 -0.000003745 -0.000036818 0.000003276 12 6 0.000089905 -0.000102906 -0.000002776 13 1 0.000003403 0.000048510 -0.000074698 14 6 0.000054127 -0.000055301 0.000197008 15 1 -0.000003801 0.000063763 -0.000111683 16 1 0.000011058 0.000043404 -0.000030566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197008 RMS 0.000054477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153748 RMS 0.000042005 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -3.25D-06 DEPred=-4.50D-06 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 4.7012D+00 1.4512D-01 Trust test= 7.23D-01 RLast= 4.84D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00178 0.00238 0.01293 0.01734 Eigenvalues --- 0.02645 0.02676 0.03132 0.03913 0.04142 Eigenvalues --- 0.04309 0.05250 0.05561 0.09012 0.09480 Eigenvalues --- 0.12580 0.12816 0.14567 0.15059 0.15586 Eigenvalues --- 0.15997 0.16021 0.16931 0.20351 0.20914 Eigenvalues --- 0.21628 0.25024 0.26598 0.28815 0.33817 Eigenvalues --- 0.37137 0.37191 0.37226 0.37230 0.37230 Eigenvalues --- 0.37241 0.37303 0.37379 0.37589 0.38974 Eigenvalues --- 0.54019 0.76175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-3.30619095D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77476 0.21063 0.01462 Iteration 1 RMS(Cart)= 0.00132368 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 0.00002 0.00002 0.00002 0.00003 2.03080 R2 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R3 2.48708 0.00007 -0.00008 0.00019 0.00011 2.48719 R4 2.03507 0.00002 -0.00001 0.00004 0.00003 2.03510 R5 2.85094 0.00015 0.00051 -0.00019 0.00032 2.85125 R6 2.04994 -0.00001 0.00001 -0.00004 -0.00004 2.04991 R7 2.05147 -0.00003 -0.00003 -0.00002 -0.00005 2.05142 R8 2.93453 0.00000 -0.00012 0.00013 0.00001 2.93454 R9 2.04998 -0.00002 0.00001 -0.00006 -0.00006 2.04993 R10 2.05138 0.00000 0.00003 -0.00002 0.00001 2.05139 R11 2.85094 0.00015 0.00001 0.00044 0.00044 2.85139 R12 2.03512 0.00000 0.00002 -0.00002 0.00001 2.03513 R13 2.48704 0.00009 -0.00003 0.00015 0.00012 2.48716 R14 2.03082 -0.00001 0.00004 -0.00007 -0.00003 2.03079 R15 2.02836 0.00001 -0.00002 0.00005 0.00003 2.02839 A1 2.02996 0.00000 0.00002 -0.00001 0.00001 2.02996 A2 2.12620 0.00000 -0.00003 0.00004 0.00001 2.12621 A3 2.12703 0.00000 0.00001 -0.00003 -0.00002 2.12701 A4 2.08875 -0.00001 -0.00005 0.00014 0.00009 2.08884 A5 2.17816 0.00004 -0.00018 0.00031 0.00013 2.17829 A6 2.01612 -0.00002 0.00023 -0.00044 -0.00021 2.01591 A7 1.91911 0.00003 0.00016 -0.00004 0.00012 1.91922 A8 1.91965 -0.00001 -0.00026 0.00006 -0.00019 1.91946 A9 1.94337 0.00003 0.00033 -0.00031 0.00002 1.94339 A10 1.87971 0.00002 -0.00008 0.00036 0.00028 1.87999 A11 1.90971 -0.00004 -0.00008 -0.00010 -0.00018 1.90953 A12 1.89098 -0.00002 -0.00010 0.00005 -0.00005 1.89094 A13 1.90963 -0.00005 -0.00020 0.00011 -0.00010 1.90954 A14 1.89126 -0.00004 0.00003 -0.00038 -0.00036 1.89091 A15 1.94308 0.00006 0.00013 0.00014 0.00027 1.94335 A16 1.87980 0.00002 -0.00004 0.00019 0.00014 1.87994 A17 1.91909 0.00002 0.00018 0.00012 0.00030 1.91939 A18 1.91967 -0.00001 -0.00010 -0.00018 -0.00027 1.91940 A19 2.01592 0.00001 -0.00012 0.00014 0.00002 2.01594 A20 2.17841 -0.00001 0.00014 -0.00019 -0.00005 2.17836 A21 2.08869 0.00000 -0.00001 0.00006 0.00005 2.08875 A22 2.12632 -0.00002 -0.00001 -0.00010 -0.00011 2.12621 A23 2.12682 0.00003 -0.00004 0.00019 0.00015 2.12697 A24 2.03004 -0.00001 0.00005 -0.00009 -0.00005 2.03000 D1 3.14086 0.00005 0.00013 0.00081 0.00094 -3.14139 D2 0.01872 0.00003 0.00009 0.00058 0.00066 0.01939 D3 -0.00317 -0.00001 0.00001 -0.00010 -0.00009 -0.00326 D4 -3.12530 -0.00002 -0.00003 -0.00033 -0.00036 -3.12566 D5 -0.12004 0.00003 0.00131 0.00014 0.00145 -0.11859 D6 -2.18722 -0.00001 0.00146 -0.00031 0.00115 -2.18607 D7 1.99956 0.00001 0.00154 -0.00021 0.00133 2.00088 D8 3.04029 0.00001 0.00127 -0.00009 0.00119 3.04147 D9 0.97310 -0.00002 0.00143 -0.00054 0.00089 0.97399 D10 -1.12330 -0.00001 0.00150 -0.00044 0.00106 -1.12224 D11 1.01642 -0.00003 -0.00002 0.00020 0.00017 1.01659 D12 -1.02868 0.00000 0.00013 0.00013 0.00025 -1.02842 D13 3.14122 0.00000 0.00015 0.00051 0.00066 -3.14131 D14 3.14148 -0.00001 0.00034 -0.00012 0.00022 -3.14149 D15 1.09639 0.00002 0.00049 -0.00019 0.00030 1.09668 D16 -1.01690 0.00002 0.00051 0.00019 0.00071 -1.01620 D17 -1.09684 -0.00002 0.00015 0.00027 0.00042 -1.09641 D18 3.14125 0.00001 0.00030 0.00021 0.00051 -3.14142 D19 1.02796 0.00001 0.00032 0.00059 0.00092 1.02888 D20 1.12373 0.00001 -0.00346 0.00289 -0.00057 1.12316 D21 -1.99818 -0.00003 -0.00419 0.00199 -0.00221 -2.00038 D22 -3.04016 0.00000 -0.00350 0.00320 -0.00031 -3.04046 D23 0.12112 -0.00004 -0.00424 0.00230 -0.00194 0.11918 D24 -0.97286 0.00003 -0.00351 0.00339 -0.00011 -0.97297 D25 2.18842 -0.00001 -0.00425 0.00249 -0.00175 2.18667 D26 -0.01780 -0.00009 -0.00056 -0.00133 -0.00188 -0.01968 D27 3.12444 0.00006 0.00060 0.00113 0.00173 3.12617 D28 -3.13894 -0.00013 -0.00132 -0.00226 -0.00358 3.14066 D29 0.00329 0.00002 -0.00017 0.00020 0.00003 0.00332 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004467 0.001800 NO RMS Displacement 0.001323 0.001200 NO Predicted change in Energy=-6.277493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883486 -0.651233 -0.205162 2 1 0 -1.380267 -1.445303 -0.725836 3 1 0 -2.955743 -0.697474 -0.189083 4 6 0 -1.221001 0.321916 0.383381 5 1 0 -1.760451 1.100452 0.895876 6 6 0 0.281233 0.462706 0.385635 7 1 0 0.736057 -0.414039 -0.062880 8 1 0 0.645105 0.538392 1.405596 9 6 0 0.731315 1.731004 -0.389172 10 1 0 0.276571 2.607773 0.059406 11 1 0 0.367290 1.655375 -1.409062 12 6 0 2.233644 1.871531 -0.387221 13 1 0 2.772838 1.093414 -0.900652 14 6 0 2.896526 2.844168 0.201683 15 1 0 2.393645 3.638198 0.722736 16 1 0 3.968776 2.890372 0.184905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074653 0.000000 3 H 1.073374 1.824686 0.000000 4 C 1.316164 2.092557 2.091937 0.000000 5 H 2.072636 3.042262 2.416277 1.076928 0.000000 6 C 2.505177 2.763412 3.486306 1.508819 2.198986 7 H 2.634106 2.445781 3.704814 2.137956 3.073345 8 H 3.225449 3.546855 4.127526 2.138723 2.522386 9 C 3.542047 3.828975 4.419495 2.528617 2.873646 10 H 3.918796 4.448499 4.629715 2.751876 2.668550 11 H 3.440321 3.624218 4.250505 2.741101 3.185587 12 C 4.832002 4.916950 5.793857 3.863898 4.265407 13 H 5.020842 4.870722 6.044026 4.265525 4.876298 14 C 5.935644 6.127872 6.851641 4.832059 5.020945 15 H 6.128137 6.494825 6.945892 4.917169 4.871001 16 H 6.851576 6.945487 7.807783 5.793975 6.044282 6 7 8 9 10 6 C 0.000000 7 H 1.084763 0.000000 8 H 1.085566 1.752660 0.000000 9 C 1.552894 2.169723 2.156606 0.000000 10 H 2.169737 3.058991 2.496074 1.084775 0.000000 11 H 2.156572 2.496131 3.040910 1.085546 1.752624 12 C 2.528637 2.751689 2.741333 1.508889 2.138144 13 H 2.874095 2.668849 3.186547 2.199080 3.073490 14 C 3.541886 3.918358 3.440190 2.505271 2.634443 15 H 3.828795 4.448080 3.623878 2.763525 2.446178 16 H 4.419483 4.629363 4.250728 3.486381 3.705130 11 12 13 14 15 11 H 0.000000 12 C 2.138729 0.000000 13 H 2.522091 1.076944 0.000000 14 C 3.225642 1.316147 2.072578 0.000000 15 H 3.547149 2.092538 3.042219 1.074648 0.000000 16 H 4.127548 2.091901 2.416146 1.073376 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956097 -0.219297 -0.146314 2 1 0 -2.974596 -1.293773 -0.152499 3 1 0 -3.872814 0.273792 -0.408276 4 6 0 -1.870181 0.454311 0.168850 5 1 0 -1.890343 1.531039 0.164031 6 6 0 -0.543815 -0.169007 0.527687 7 1 0 -0.649267 -1.245927 0.604069 8 1 0 -0.209828 0.199464 1.492640 9 6 0 0.543832 0.169404 -0.527766 10 1 0 0.649363 1.246333 -0.604081 11 1 0 0.209749 -0.198917 -1.492721 12 6 0 1.870133 -0.454297 -0.169066 13 1 0 1.890326 -1.531045 -0.165303 14 6 0 2.956091 0.218916 0.146725 15 1 0 2.974845 1.293380 0.153352 16 1 0 3.872789 -0.274532 0.408087 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9007217 1.3639957 1.3467959 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 213.0977284676 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001158 0.000015 0.000018 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535259 A.U. after 8 cycles NFock= 8 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 0.000002496 0.000011693 0.000021786 2 1 0.000001241 0.000001799 -0.000003280 3 1 -0.000001792 0.000000311 0.000003909 4 6 -0.000038400 0.000004241 -0.000037916 5 1 -0.000012983 -0.000006453 0.000006666 6 6 0.000023579 -0.000020541 0.000023697 7 1 0.000015775 0.000011199 -0.000001646 8 1 0.000003850 0.000001613 -0.000008747 9 6 0.000005662 0.000009464 -0.000010599 10 1 0.000005681 -0.000013707 0.000006603 11 1 -0.000004288 -0.000002062 -0.000005387 12 6 0.000004764 -0.000006589 0.000001494 13 1 -0.000004434 -0.000004915 0.000017295 14 6 -0.000002408 0.000035137 -0.000061818 15 1 0.000000845 -0.000013107 0.000030644 16 1 0.000000410 -0.000008083 0.000017297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061818 RMS 0.000016674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048151 RMS 0.000010192 Search for a local minimum. Step number 19 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 15 16 17 18 19 DE= -5.41D-07 DEPred=-6.28D-07 R= 8.62D-01 Trust test= 8.62D-01 RLast= 6.70D-03 DXMaxT set to 2.80D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00181 0.00238 0.01312 0.01714 Eigenvalues --- 0.02643 0.02666 0.03307 0.04137 0.04319 Eigenvalues --- 0.04741 0.05303 0.05550 0.09042 0.09310 Eigenvalues --- 0.12566 0.12804 0.14564 0.15152 0.15689 Eigenvalues --- 0.15968 0.16029 0.16949 0.20157 0.20908 Eigenvalues --- 0.21641 0.25081 0.27031 0.28624 0.33266 Eigenvalues --- 0.37119 0.37171 0.37219 0.37229 0.37230 Eigenvalues --- 0.37255 0.37288 0.37352 0.37579 0.38962 Eigenvalues --- 0.54038 0.76223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.13706533D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78159 0.16304 0.04828 0.00710 Iteration 1 RMS(Cart)= 0.00046080 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00001 0.00000 2.03080 R2 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48719 -0.00002 -0.00003 -0.00001 -0.00004 2.48715 R4 2.03510 0.00001 -0.00001 0.00002 0.00001 2.03511 R5 2.85125 0.00005 0.00008 0.00006 0.00014 2.85139 R6 2.04991 0.00000 0.00001 -0.00001 0.00000 2.04990 R7 2.05142 -0.00001 0.00000 -0.00002 -0.00001 2.05141 R8 2.93454 0.00000 -0.00003 0.00001 -0.00002 2.93453 R9 2.04993 -0.00001 0.00001 -0.00004 -0.00002 2.04990 R10 2.05139 0.00001 0.00001 0.00001 0.00002 2.05140 R11 2.85139 0.00000 -0.00009 0.00011 0.00002 2.85141 R12 2.03513 -0.00001 0.00001 -0.00002 -0.00001 2.03512 R13 2.48716 0.00000 -0.00003 0.00002 0.00000 2.48716 R14 2.03079 0.00000 0.00002 0.00000 0.00001 2.03080 R15 2.02839 0.00000 -0.00001 0.00001 0.00000 2.02839 A1 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 A2 2.12621 0.00000 -0.00001 0.00002 0.00001 2.12622 A3 2.12701 0.00000 0.00001 -0.00003 -0.00002 2.12699 A4 2.08884 -0.00002 -0.00002 -0.00005 -0.00007 2.08877 A5 2.17829 0.00001 -0.00008 0.00012 0.00004 2.17833 A6 2.01591 0.00001 0.00009 -0.00005 0.00004 2.01595 A7 1.91922 0.00002 0.00000 0.00013 0.00014 1.91936 A8 1.91946 0.00000 -0.00003 0.00002 -0.00001 1.91945 A9 1.94339 -0.00001 0.00009 -0.00011 -0.00002 1.94337 A10 1.87999 0.00000 -0.00007 0.00007 0.00000 1.87999 A11 1.90953 -0.00001 0.00002 -0.00010 -0.00009 1.90944 A12 1.89094 0.00000 -0.00001 -0.00001 -0.00003 1.89091 A13 1.90954 -0.00001 -0.00003 -0.00006 -0.00009 1.90945 A14 1.89091 0.00000 0.00007 -0.00008 -0.00001 1.89090 A15 1.94335 0.00000 -0.00001 0.00005 0.00004 1.94339 A16 1.87994 0.00000 -0.00004 0.00007 0.00004 1.87998 A17 1.91939 0.00000 -0.00001 0.00000 -0.00001 1.91938 A18 1.91940 0.00000 0.00002 0.00001 0.00003 1.91942 A19 2.01594 0.00000 -0.00005 0.00006 0.00001 2.01595 A20 2.17836 0.00000 0.00006 -0.00006 -0.00001 2.17835 A21 2.08875 0.00000 -0.00001 0.00001 0.00000 2.08875 A22 2.12621 0.00000 0.00001 0.00000 0.00001 2.12622 A23 2.12697 0.00000 -0.00004 0.00004 0.00001 2.12698 A24 2.03000 0.00000 0.00002 -0.00004 -0.00002 2.02998 D1 -3.14139 0.00000 -0.00019 0.00048 0.00029 -3.14111 D2 0.01939 -0.00001 -0.00013 -0.00020 -0.00033 0.01905 D3 -0.00326 0.00000 0.00002 0.00018 0.00019 -0.00306 D4 -3.12566 -0.00001 0.00008 -0.00050 -0.00042 -3.12609 D5 -0.11859 0.00001 -0.00002 0.00062 0.00059 -0.11799 D6 -2.18607 0.00000 0.00008 0.00044 0.00052 -2.18555 D7 2.00088 0.00000 0.00006 0.00051 0.00056 2.00145 D8 3.04147 0.00000 0.00004 -0.00004 0.00000 3.04147 D9 0.97399 -0.00001 0.00014 -0.00021 -0.00008 0.97391 D10 -1.12224 -0.00001 0.00012 -0.00015 -0.00003 -1.12227 D11 1.01659 0.00000 -0.00005 -0.00013 -0.00018 1.01641 D12 -1.02842 0.00000 -0.00003 -0.00014 -0.00017 -1.02859 D13 -3.14131 -0.00001 -0.00009 -0.00013 -0.00022 -3.14153 D14 -3.14149 0.00001 0.00003 -0.00010 -0.00008 -3.14157 D15 1.09668 0.00001 0.00005 -0.00012 -0.00007 1.09662 D16 -1.01620 0.00000 -0.00002 -0.00010 -0.00012 -1.01632 D17 -1.09641 0.00000 -0.00005 -0.00009 -0.00014 -1.09655 D18 -3.14142 0.00000 -0.00003 -0.00010 -0.00013 -3.14156 D19 1.02888 -0.00001 -0.00010 -0.00008 -0.00019 1.02869 D20 1.12316 0.00000 -0.00070 -0.00040 -0.00110 1.12206 D21 -2.00038 0.00000 -0.00049 -0.00048 -0.00097 -2.00136 D22 -3.04046 -0.00001 -0.00076 -0.00043 -0.00119 -3.04165 D23 0.11918 0.00000 -0.00055 -0.00051 -0.00106 0.11812 D24 -0.97297 0.00000 -0.00080 -0.00034 -0.00113 -0.97411 D25 2.18667 0.00000 -0.00059 -0.00042 -0.00101 2.18566 D26 -0.01968 0.00003 0.00027 0.00029 0.00057 -0.01911 D27 3.12617 -0.00002 -0.00025 -0.00019 -0.00044 3.12572 D28 3.14066 0.00003 0.00049 0.00021 0.00070 3.14136 D29 0.00332 -0.00001 -0.00004 -0.00027 -0.00032 0.00301 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001895 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-4.907992D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883733 -0.651231 -0.205122 2 1 0 -1.380694 -1.445367 -0.725874 3 1 0 -2.955986 -0.697460 -0.188655 4 6 0 -1.221061 0.321931 0.383145 5 1 0 -1.760406 1.100353 0.895935 6 6 0 0.281265 0.462510 0.385346 7 1 0 0.736065 -0.414087 -0.063476 8 1 0 0.645201 0.537872 1.405300 9 6 0 0.731448 1.730986 -0.389093 10 1 0 0.276671 2.607590 0.059740 11 1 0 0.367478 1.655635 -1.409035 12 6 0 2.233787 1.871539 -0.386982 13 1 0 2.773091 1.093004 -0.899650 14 6 0 2.896542 2.844615 0.201337 15 1 0 2.393575 3.638742 0.722170 16 1 0 3.968808 2.890621 0.185063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074655 0.000000 3 H 1.073375 1.824696 0.000000 4 C 1.316144 2.092546 2.091907 0.000000 5 H 2.072579 3.042226 2.416170 1.076935 0.000000 6 C 2.505252 2.763497 3.486373 1.508891 2.199083 7 H 2.634320 2.446013 3.705025 2.138115 3.073494 8 H 3.225358 3.546744 4.127382 2.138777 2.522456 9 C 3.542312 3.829332 4.419807 2.528652 2.873732 10 H 3.918853 4.448653 4.629808 2.751732 2.668458 11 H 3.440783 3.624780 4.251093 2.741192 3.185768 12 C 4.832329 4.917437 5.794206 3.863982 4.265464 13 H 5.021029 4.871083 6.044302 4.265369 4.876144 14 C 5.936090 6.128492 6.852041 4.832354 5.021163 15 H 6.128548 6.495391 6.946225 4.917496 4.871260 16 H 6.851948 6.946062 7.808121 5.794148 6.044360 6 7 8 9 10 6 C 0.000000 7 H 1.084761 0.000000 8 H 1.085558 1.752651 0.000000 9 C 1.552885 2.169651 2.156573 0.000000 10 H 2.169656 3.058881 2.496012 1.084762 0.000000 11 H 2.156567 2.496023 3.040889 1.085556 1.752645 12 C 2.528674 2.751710 2.741267 1.508900 2.138138 13 H 2.873662 2.668330 3.185731 2.199089 3.073518 14 C 3.542309 3.918791 3.440802 2.505276 2.634379 15 H 3.829328 4.448595 3.624758 2.763531 2.446093 16 H 4.419707 4.629632 4.250973 3.486389 3.705089 11 12 13 14 15 11 H 0.000000 12 C 2.138765 0.000000 13 H 2.522499 1.076937 0.000000 14 C 3.225389 1.316146 2.072572 0.000000 15 H 3.546804 2.092548 3.042222 1.074654 0.000000 16 H 4.127459 2.091904 2.416148 1.073376 1.824699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956321 -0.218953 -0.146534 2 1 0 -2.975027 -1.293421 -0.153825 3 1 0 -3.873019 0.274593 -0.407707 4 6 0 -1.870232 0.454122 0.169083 5 1 0 -1.890351 1.530863 0.165611 6 6 0 -0.543923 -0.169784 0.527411 7 1 0 -0.649331 -1.246801 0.602443 8 1 0 -0.210069 0.197499 1.492854 9 6 0 0.543925 0.169857 -0.527427 10 1 0 0.649355 1.246874 -0.602444 11 1 0 0.210048 -0.197394 -1.492873 12 6 0 1.870230 -0.454116 -0.169163 13 1 0 1.890252 -1.530861 -0.165551 14 6 0 2.956340 0.218881 0.146557 15 1 0 2.975101 1.293345 0.153942 16 1 0 3.872924 -0.274743 0.407990 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9051776 1.3638432 1.3466203 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 213.0940236601 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000460 0.000004 0.000006 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535295 A.U. after 7 cycles NFock= 7 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 -0.000002592 -0.000009196 0.000002978 2 1 -0.000001096 0.000003932 -0.000004889 3 1 -0.000001141 0.000002338 -0.000003778 4 6 0.000007710 -0.000009554 0.000019196 5 1 0.000000587 0.000005545 -0.000007835 6 6 0.000001621 0.000000305 -0.000000742 7 1 -0.000003069 -0.000001559 0.000001530 8 1 -0.000002431 -0.000001434 -0.000000124 9 6 0.000005500 0.000009325 -0.000013402 10 1 0.000005268 0.000001282 -0.000001159 11 1 -0.000001089 0.000000540 -0.000000503 12 6 -0.000007358 -0.000004514 0.000005074 13 1 -0.000003098 0.000000108 -0.000000277 14 6 0.000000754 -0.000003592 0.000011657 15 1 0.000000516 0.000001146 -0.000000921 16 1 -0.000000081 0.000005329 -0.000006805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019196 RMS 0.000005524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011144 RMS 0.000003383 Search for a local minimum. Step number 20 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 15 16 17 18 19 20 DE= -3.59D-08 DEPred=-4.91D-08 R= 7.31D-01 Trust test= 7.31D-01 RLast= 3.12D-03 DXMaxT set to 2.80D+00 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00178 0.00238 0.01393 0.01796 Eigenvalues --- 0.02650 0.02863 0.03557 0.04117 0.04312 Eigenvalues --- 0.04879 0.05290 0.05534 0.09044 0.09498 Eigenvalues --- 0.12493 0.12854 0.14566 0.15098 0.15625 Eigenvalues --- 0.15920 0.16023 0.16965 0.19898 0.20917 Eigenvalues --- 0.21707 0.25048 0.26561 0.29491 0.33039 Eigenvalues --- 0.37033 0.37161 0.37208 0.37228 0.37230 Eigenvalues --- 0.37240 0.37286 0.37362 0.37573 0.38922 Eigenvalues --- 0.54042 0.76144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.56870987D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.70151 0.23724 0.04871 0.01018 0.00236 Iteration 1 RMS(Cart)= 0.00013549 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48715 0.00001 0.00000 0.00000 0.00001 2.48716 R4 2.03511 0.00000 -0.00001 0.00001 0.00000 2.03511 R5 2.85139 0.00000 -0.00002 0.00003 0.00001 2.85140 R6 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R7 2.05141 0.00000 0.00000 -0.00001 0.00000 2.05140 R8 2.93453 0.00001 0.00000 0.00003 0.00003 2.93456 R9 2.04990 0.00000 0.00001 -0.00002 -0.00001 2.04990 R10 2.05140 0.00000 0.00000 0.00001 0.00000 2.05141 R11 2.85141 -0.00001 -0.00003 0.00000 -0.00003 2.85138 R12 2.03512 0.00000 0.00001 -0.00001 0.00000 2.03511 R13 2.48716 0.00000 0.00000 0.00001 0.00001 2.48716 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A2 2.12622 0.00000 -0.00001 0.00001 0.00000 2.12622 A3 2.12699 0.00000 0.00001 -0.00001 0.00000 2.12699 A4 2.08877 0.00000 0.00002 -0.00003 -0.00001 2.08876 A5 2.17833 0.00000 -0.00003 0.00004 0.00001 2.17834 A6 2.01595 0.00000 0.00001 -0.00002 -0.00001 2.01595 A7 1.91936 0.00000 -0.00004 0.00004 0.00000 1.91935 A8 1.91945 0.00000 0.00000 -0.00001 -0.00001 1.91944 A9 1.94337 0.00000 0.00003 -0.00002 0.00000 1.94338 A10 1.87999 0.00000 -0.00002 0.00001 0.00000 1.87998 A11 1.90944 0.00000 0.00003 -0.00002 0.00001 1.90945 A12 1.89091 0.00000 0.00000 0.00000 0.00000 1.89091 A13 1.90945 0.00000 0.00002 -0.00001 0.00001 1.90946 A14 1.89090 0.00000 0.00002 -0.00001 0.00002 1.89092 A15 1.94339 0.00000 -0.00001 0.00000 -0.00002 1.94337 A16 1.87998 0.00000 -0.00002 0.00003 0.00001 1.87999 A17 1.91938 0.00000 0.00000 -0.00004 -0.00004 1.91934 A18 1.91942 0.00000 0.00000 0.00003 0.00003 1.91945 A19 2.01595 0.00000 -0.00002 0.00000 -0.00001 2.01593 A20 2.17835 0.00000 0.00002 -0.00002 0.00000 2.17835 A21 2.08875 0.00000 0.00000 0.00002 0.00002 2.08876 A22 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A23 2.12698 0.00000 -0.00001 0.00001 0.00000 2.12698 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02998 D1 -3.14111 -0.00001 -0.00014 -0.00013 -0.00027 -3.14138 D2 0.01905 0.00000 0.00006 -0.00005 0.00001 0.01906 D3 -0.00306 0.00000 -0.00005 -0.00001 -0.00006 -0.00312 D4 -3.12609 0.00001 0.00015 0.00007 0.00022 -3.12587 D5 -0.11799 -0.00001 -0.00021 -0.00007 -0.00028 -0.11827 D6 -2.18555 0.00000 -0.00016 -0.00010 -0.00026 -2.18581 D7 2.00145 0.00000 -0.00018 -0.00009 -0.00026 2.00118 D8 3.04147 0.00000 -0.00001 0.00000 -0.00001 3.04146 D9 0.97391 0.00000 0.00004 -0.00003 0.00001 0.97392 D10 -1.12227 0.00000 0.00002 -0.00001 0.00001 -1.12227 D11 1.01641 0.00000 0.00004 -0.00010 -0.00006 1.01635 D12 -1.02859 0.00000 0.00004 -0.00012 -0.00008 -1.02867 D13 -3.14153 0.00000 0.00004 -0.00016 -0.00012 3.14154 D14 -3.14157 0.00000 0.00002 -0.00008 -0.00005 3.14156 D15 1.09662 0.00000 0.00003 -0.00010 -0.00007 1.09654 D16 -1.01632 0.00000 0.00003 -0.00014 -0.00011 -1.01643 D17 -1.09655 0.00000 0.00002 -0.00008 -0.00005 -1.09661 D18 -3.14156 0.00000 0.00003 -0.00010 -0.00007 3.14156 D19 1.02869 0.00000 0.00003 -0.00014 -0.00011 1.02858 D20 1.12206 0.00000 0.00018 0.00004 0.00022 1.12229 D21 -2.00136 0.00000 0.00022 -0.00014 0.00008 -2.00128 D22 -3.04165 0.00000 0.00020 0.00000 0.00019 -3.04146 D23 0.11812 0.00000 0.00023 -0.00018 0.00005 0.11816 D24 -0.97411 0.00000 0.00017 0.00003 0.00019 -0.97391 D25 2.18566 0.00000 0.00020 -0.00016 0.00005 2.18571 D26 -0.01911 0.00000 -0.00008 0.00020 0.00011 -0.01900 D27 3.12572 0.00001 0.00005 0.00020 0.00025 3.12597 D28 3.14136 0.00000 -0.00005 0.00001 -0.00004 3.14132 D29 0.00301 0.00001 0.00009 0.00001 0.00010 0.00311 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-6.264131D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.309 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8233 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6775 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8091 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5056 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9711 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9764 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3471 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7154 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4031 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3411 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4034 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3407 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.348 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7149 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9722 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9748 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5052 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8103 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6764 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8234 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.867 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3094 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9721 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0917 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1754 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1116 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7606 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2229 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6745 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2635 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8011 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3014 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.236 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.934 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0037 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0014 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8314 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2309 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8279 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0021 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9397 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2895 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6692 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2736 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7676 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8121 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2291 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0951 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0907 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9865 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883733 -0.651231 -0.205122 2 1 0 -1.380694 -1.445367 -0.725874 3 1 0 -2.955986 -0.697460 -0.188655 4 6 0 -1.221061 0.321931 0.383145 5 1 0 -1.760406 1.100353 0.895935 6 6 0 0.281265 0.462510 0.385346 7 1 0 0.736065 -0.414087 -0.063476 8 1 0 0.645201 0.537872 1.405300 9 6 0 0.731448 1.730986 -0.389093 10 1 0 0.276671 2.607590 0.059740 11 1 0 0.367478 1.655635 -1.409035 12 6 0 2.233787 1.871539 -0.386982 13 1 0 2.773091 1.093004 -0.899650 14 6 0 2.896542 2.844615 0.201337 15 1 0 2.393575 3.638742 0.722170 16 1 0 3.968808 2.890621 0.185063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074655 0.000000 3 H 1.073375 1.824696 0.000000 4 C 1.316144 2.092546 2.091907 0.000000 5 H 2.072579 3.042226 2.416170 1.076935 0.000000 6 C 2.505252 2.763497 3.486373 1.508891 2.199083 7 H 2.634320 2.446013 3.705025 2.138115 3.073494 8 H 3.225358 3.546744 4.127382 2.138777 2.522456 9 C 3.542312 3.829332 4.419807 2.528652 2.873732 10 H 3.918853 4.448653 4.629808 2.751732 2.668458 11 H 3.440783 3.624780 4.251093 2.741192 3.185768 12 C 4.832329 4.917437 5.794206 3.863982 4.265464 13 H 5.021029 4.871083 6.044302 4.265369 4.876144 14 C 5.936090 6.128492 6.852041 4.832354 5.021163 15 H 6.128548 6.495391 6.946225 4.917496 4.871260 16 H 6.851948 6.946062 7.808121 5.794148 6.044360 6 7 8 9 10 6 C 0.000000 7 H 1.084761 0.000000 8 H 1.085558 1.752651 0.000000 9 C 1.552885 2.169651 2.156573 0.000000 10 H 2.169656 3.058881 2.496012 1.084762 0.000000 11 H 2.156567 2.496023 3.040889 1.085556 1.752645 12 C 2.528674 2.751710 2.741267 1.508900 2.138138 13 H 2.873662 2.668330 3.185731 2.199089 3.073518 14 C 3.542309 3.918791 3.440802 2.505276 2.634379 15 H 3.829328 4.448595 3.624758 2.763531 2.446093 16 H 4.419707 4.629632 4.250973 3.486389 3.705089 11 12 13 14 15 11 H 0.000000 12 C 2.138765 0.000000 13 H 2.522499 1.076937 0.000000 14 C 3.225389 1.316146 2.072572 0.000000 15 H 3.546804 2.092548 3.042222 1.074654 0.000000 16 H 4.127459 2.091904 2.416148 1.073376 1.824699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956321 -0.218953 -0.146534 2 1 0 -2.975027 -1.293421 -0.153825 3 1 0 -3.873019 0.274593 -0.407707 4 6 0 -1.870232 0.454122 0.169083 5 1 0 -1.890351 1.530863 0.165611 6 6 0 -0.543923 -0.169784 0.527411 7 1 0 -0.649331 -1.246801 0.602443 8 1 0 -0.210069 0.197499 1.492854 9 6 0 0.543925 0.169857 -0.527427 10 1 0 0.649355 1.246874 -0.602444 11 1 0 0.210048 -0.197394 -1.492873 12 6 0 1.870230 -0.454116 -0.169163 13 1 0 1.890252 -1.530861 -0.165551 14 6 0 2.956340 0.218881 0.146557 15 1 0 2.975101 1.293345 0.153942 16 1 0 3.872924 -0.274743 0.407990 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9051776 1.3638432 1.3466203 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52795 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43784 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94065 0.98692 0.99996 1.01560 1.01845 Alpha virt. eigenvalues -- 1.09459 1.10508 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27301 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39496 1.39598 1.42242 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62116 1.66278 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98568 2.16363 2.22783 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195547 0.399801 0.396010 0.544573 -0.040982 -0.080088 2 H 0.399801 0.469531 -0.021668 -0.054805 0.002310 -0.001949 3 H 0.396010 -0.021668 0.466149 -0.051140 -0.002115 0.002628 4 C 0.544573 -0.054805 -0.051140 5.268831 0.398238 0.273837 5 H -0.040982 0.002310 -0.002115 0.398238 0.459304 -0.040148 6 C -0.080088 -0.001949 0.002628 0.273837 -0.040148 5.462928 7 H 0.001785 0.002262 0.000055 -0.049628 0.002211 0.391654 8 H 0.000949 0.000058 -0.000059 -0.045507 -0.000552 0.382650 9 C 0.000762 0.000056 -0.000070 -0.082169 -0.000139 0.234601 10 H 0.000182 0.000003 0.000000 -0.000105 0.001403 -0.043503 11 H 0.000917 0.000062 -0.000010 0.000961 0.000209 -0.049130 12 C -0.000055 -0.000001 0.000001 0.004459 -0.000032 -0.082161 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000761 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001785 0.000949 0.000762 0.000182 0.000917 -0.000055 2 H 0.002262 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049628 -0.045507 -0.082169 -0.000105 0.000961 0.004459 5 H 0.002211 -0.000552 -0.000139 0.001403 0.000209 -0.000032 6 C 0.391654 0.382650 0.234601 -0.043503 -0.049130 -0.082161 7 H 0.499272 -0.022575 -0.043505 0.002814 -0.001045 -0.000105 8 H -0.022575 0.500982 -0.049129 -0.001046 0.003367 0.000961 9 C -0.043505 -0.049129 5.462929 0.391651 0.382648 0.273840 10 H 0.002814 -0.001046 0.391651 0.499273 -0.022576 -0.049623 11 H -0.001045 0.003367 0.382648 -0.022576 0.500990 -0.045510 12 C -0.000105 0.000961 0.273840 -0.049623 -0.045510 5.268818 13 H 0.001404 0.000209 -0.040149 0.002211 -0.000552 0.398239 14 C 0.000182 0.000918 -0.080085 0.001784 0.000950 0.544571 15 H 0.000003 0.000062 -0.001949 0.002262 0.000058 -0.054804 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000139 0.000761 0.000056 -0.000070 7 H 0.001404 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040149 -0.080085 -0.001949 0.002628 10 H 0.002211 0.001784 0.002262 0.000055 11 H -0.000552 0.000950 0.000058 -0.000059 12 C 0.398239 0.544571 -0.054804 -0.051141 13 H 0.459312 -0.040985 0.002310 -0.002115 14 C -0.040985 5.195551 0.399801 0.396010 15 H 0.002310 0.399801 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466150 Mulliken charges: 1 1 C -0.419404 2 H 0.204341 3 H 0.210220 4 C -0.207458 5 H 0.220292 6 C -0.451926 7 H 0.215216 8 H 0.228720 9 C -0.451921 10 H 0.215214 11 H 0.228720 12 C -0.207456 13 H 0.220287 14 C -0.419406 15 H 0.204341 16 H 0.210220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004842 4 C 0.012834 6 C -0.007990 9 C -0.007987 12 C 0.012831 14 C -0.004845 Electronic spatial extent (au): = 910.2760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8994 YY= -36.1947 ZZ= -42.0927 XY= 0.0375 XZ= 1.6276 YZ= 0.2387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1629 YY= 2.8676 ZZ= -3.0304 XY= 0.0375 XZ= 1.6276 YZ= 0.2387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0050 YYY= 0.0000 ZZZ= 0.0007 XYY= -0.0002 XXY= 0.0001 XXZ= 0.0049 XZZ= 0.0008 YZZ= 0.0001 YYZ= 0.0007 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1508 YYYY= -93.2269 ZZZZ= -87.8216 XXXY= -3.9023 XXXZ= 36.2306 YYYX= 1.7136 YYYZ= 0.1273 ZZZX= 1.0243 ZZZY= 1.3289 XXYY= -183.2055 XXZZ= -217.8940 YYZZ= -33.4080 XXYZ= -1.2352 YYXZ= 0.6181 ZZXY= 0.2028 N-N= 2.130940236601D+02 E-N=-9.643629816548D+02 KE= 2.312828393597D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|SI211|10-Mar-2014| 0||# opt hf/3-21g geom=connectivity||reactants-app||0,1|C,-1.883732804 9,-0.6512309395,-0.2051216638|H,-1.3806937946,-1.4453674874,-0.7258739 162|H,-2.9559855137,-0.6974600807,-0.1886546381|C,-1.2210614682,0.3219 309159,0.3831448189|H,-1.7604063284,1.1003534434,0.895935159|C,0.28126 50159,0.462510467,0.3853456794|H,0.7360649267,-0.4140867208,-0.0634759 531|H,0.6452011582,0.537872198,1.4053000236|C,0.7314484884,1.730985726 3,-0.389093491|H,0.2766709649,2.6075897769,0.0597404879|H,0.3674782626 ,1.6556346433,-1.4090349993|C,2.2337868006,1.871538563,-0.3869815262|H ,2.7730910193,1.0930036365,-0.8996496757|C,2.8965416905,2.8446146027,0 .201337468|H,2.3935749618,3.6387420297,0.7221699053|H,3.9688078508,2.8 906214859,0.1850632511||Version=EM64W-G09RevD.01|State=1-A|HF=-231.692 5353|RMSD=4.607e-009|RMSF=5.524e-006|Dipole=-0.0000174,-0.0000991,0.00 01452|Quadrupole=0.8962458,0.2237541,-1.1199999,-0.5893179,-0.1994639, 2.2076629|PG=C01 [X(C6H10)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 11:57:11 2014.