Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7816. 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 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1a\react_anti SA4213TS.c hk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- react_anti ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.64061 1.5596 -0.36897 H -4.0903 0.76907 -0.83492 H -5.7104 1.5384 -0.36791 C -3.98267 2.5877 0.21984 H -4.53298 3.37824 0.6858 C -2.44297 2.61821 0.21831 H -2.07729 2.12325 -0.65701 H -2.07547 2.1187 1.09028 C -1.9585 4.08002 0.22161 H -2.32418 4.57498 1.09693 H -2.326 4.57953 -0.65036 C -0.4188 4.11053 0.22008 H 0.13247 3.31759 0.68077 C 0.23792 5.14168 -0.36475 H -0.31336 5.93462 -0.82543 H 1.3077 5.16288 -0.36581 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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) 109.4712 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) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0002 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) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -4.640611 1.559604 -0.368969 2 1 0 -4.090302 0.769068 -0.834922 3 1 0 -5.710400 1.538405 -0.367907 4 6 0 -3.982667 2.587701 0.219839 5 1 0 -4.532975 3.378235 0.685795 6 6 0 -2.442970 2.618212 0.218311 7 1 0 -2.077293 2.123249 -0.657012 8 1 0 -2.075469 2.118705 1.090284 9 6 0 -1.958500 4.080019 0.221607 10 1 0 -2.324177 4.574983 1.096931 11 1 0 -2.326001 4.579527 -0.650365 12 6 0 -0.418803 4.110531 0.220079 13 1 0 0.132473 3.317586 0.680767 14 6 0 0.237916 5.141679 -0.364746 15 1 0 -0.313361 5.934624 -0.825433 16 1 0 1.307705 5.162879 -0.365808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432625 3.691218 2.148263 3.067328 8 H 3.003658 3.096367 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.075197 4.619117 4.778395 2.732978 2.545589 11 H 3.815302 4.203143 4.558767 2.732978 2.845902 12 C 4.967682 5.075264 5.912914 3.875582 4.204707 13 H 5.193724 5.159853 6.197126 4.204707 4.665845 14 C 6.052379 6.170434 6.954571 4.967682 5.193724 15 H 6.170434 6.399090 6.975967 5.075264 5.159853 16 H 6.954571 6.975967 7.898773 5.912914 6.197126 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 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 2.790944 14 C 3.727598 3.815302 4.075197 2.509019 3.003658 15 H 4.077159 4.203142 4.619116 2.691159 3.096368 16 H 4.569910 4.558767 4.778395 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092225 2.822210 -0.382708 2 1 0 0.201931 3.193167 -0.846030 3 1 0 1.982519 3.415739 -0.382708 4 6 0 1.092225 1.600649 0.204111 5 1 0 1.982519 1.229693 0.667435 6 6 0 -0.189132 0.746411 0.204111 7 1 0 -0.765689 0.968256 -0.669541 8 1 0 -0.765689 0.968256 1.077762 9 6 0 0.189132 -0.746411 0.204111 10 1 0 0.765689 -0.968256 1.077762 11 1 0 0.765689 -0.968256 -0.669541 12 6 0 -1.092225 -1.600649 0.204111 13 1 0 -1.982519 -1.229693 0.667435 14 6 0 -1.092225 -2.822210 -0.382708 15 1 0 -0.201931 -3.193167 -0.846030 16 1 0 -1.982519 -3.415739 -0.382708 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999510 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228523246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680423475 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213507 0.400240 0.393695 0.540279 -0.038747 -0.085221 2 H 0.400240 0.462601 -0.018942 -0.054058 0.001977 -0.001515 3 H 0.393695 -0.018942 0.465166 -0.051098 -0.001298 0.002660 4 C 0.540279 -0.054058 -0.051098 5.279350 0.398170 0.277474 5 H -0.038747 0.001977 -0.001298 0.398170 0.446715 -0.032732 6 C -0.085221 -0.001515 0.002660 0.277474 -0.032732 5.451894 7 H -0.000123 0.001594 0.000062 -0.044267 0.001708 0.390349 8 H -0.001315 0.000265 -0.000060 -0.046700 0.001077 0.385055 9 C 0.002988 0.000022 -0.000073 -0.079922 -0.002079 0.235495 10 H 0.000064 0.000001 0.000001 -0.000954 0.001798 -0.047788 11 H 0.000156 0.000007 -0.000003 0.000213 0.000480 -0.043420 12 C -0.000070 0.000000 0.000000 0.004623 0.000011 -0.079922 13 H -0.000001 0.000000 0.000000 0.000011 0.000002 -0.002079 14 C 0.000000 0.000000 0.000000 -0.000070 -0.000001 0.002988 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 7 8 9 10 11 12 1 C -0.000123 -0.001315 0.002988 0.000064 0.000156 -0.000070 2 H 0.001594 0.000265 0.000022 0.000001 0.000007 0.000000 3 H 0.000062 -0.000060 -0.000073 0.000001 -0.000003 0.000000 4 C -0.044267 -0.046700 -0.079922 -0.000954 0.000213 0.004623 5 H 0.001708 0.001077 -0.002079 0.001798 0.000480 0.000011 6 C 0.390349 0.385055 0.235495 -0.047788 -0.043420 -0.079922 7 H 0.482023 -0.022764 -0.043420 0.003161 -0.001327 0.000213 8 H -0.022764 0.500974 -0.047788 -0.001736 0.003161 -0.000954 9 C -0.043420 -0.047788 5.451894 0.385055 0.390349 0.277474 10 H 0.003161 -0.001736 0.385055 0.500974 -0.022764 -0.046700 11 H -0.001327 0.003161 0.390349 -0.022764 0.482023 -0.044267 12 C 0.000213 -0.000954 0.277474 -0.046700 -0.044267 5.279350 13 H 0.000480 0.001798 -0.032732 0.001077 0.001708 0.398170 14 C 0.000156 0.000064 -0.085221 -0.001315 -0.000123 0.540279 15 H 0.000007 0.000001 -0.001515 0.000265 0.001594 -0.054058 16 H -0.000003 0.000001 0.002660 -0.000060 0.000062 -0.051098 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 0.000011 -0.000070 0.000000 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.002079 0.002988 0.000022 -0.000073 7 H 0.000480 0.000156 0.000007 -0.000003 8 H 0.001798 0.000064 0.000001 0.000001 9 C -0.032732 -0.085221 -0.001515 0.002660 10 H 0.001077 -0.001315 0.000265 -0.000060 11 H 0.001708 -0.000123 0.001594 0.000062 12 C 0.398170 0.540279 -0.054058 -0.051098 13 H 0.446715 -0.038747 0.001977 -0.001298 14 C -0.038747 5.213507 0.400240 0.393695 15 H 0.001977 0.400240 0.462601 -0.018942 16 H -0.001298 0.393695 -0.018942 0.465166 Mulliken charges: 1 1 C -0.425453 2 H 0.207809 3 H 0.209889 4 C -0.223050 5 H 0.222919 6 C -0.453186 7 H 0.232151 8 H 0.228921 9 C -0.453186 10 H 0.228921 11 H 0.232151 12 C -0.223050 13 H 0.222919 14 C -0.425453 15 H 0.207809 16 H 0.209889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 4 C -0.000132 6 C 0.007886 9 C 0.007886 12 C -0.000132 14 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9842 YY= -39.7306 ZZ= -40.8261 XY= -0.3277 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1961 YY= -0.5503 ZZ= -1.6458 XY= -0.3277 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4852 XYY= 0.0000 XXY= 0.0000 XXZ= 3.8291 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.9979 XYZ= 1.4380 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.6427 YYYY= -950.3654 ZZZZ= -82.5186 XXXY= -168.0895 XXXZ= 0.0000 YYYX= -170.5995 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.6427 XXZZ= -60.8938 YYZZ= -185.7033 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -71.7660 N-N= 2.110228523246D+02 E-N=-9.601092196528D+02 KE= 2.311245367167D+02 Symmetry A KE= 1.168878140901D+02 Symmetry B KE= 1.142367226266D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018745621 0.044647628 0.024876625 2 1 -0.003017293 -0.003421138 -0.002585635 3 1 -0.002054528 -0.004897684 -0.002384815 4 6 -0.006428924 -0.053392610 -0.028745626 5 1 0.001932204 0.003413071 0.003174090 6 6 -0.029889130 0.021971030 0.003068203 7 1 0.003144254 -0.006054030 -0.006129808 8 1 0.004666534 -0.005367617 0.008732368 9 6 0.029895351 -0.021986528 0.002891487 10 1 -0.004648265 0.005322103 0.008769889 11 1 -0.003157012 0.006085812 -0.006091661 12 6 0.006369188 0.053541426 -0.028480906 13 1 -0.001925592 -0.003429544 0.003160323 14 6 -0.018693888 -0.044776507 0.024683161 15 1 0.003011907 0.003434556 -0.002574100 16 1 0.002049571 0.004910032 -0.002363595 ------------------------------------------------------------------- Cartesian Forces: Max 0.053541426 RMS 0.018669683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042847563 RMS 0.009129283 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52241113D-02 EMin= 2.36824093D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859827 RMS(Int)= 0.00198806 Iteration 2 RMS(Cart)= 0.00257179 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 ClnCor: largest displacement from symmetrization is 3.19D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R8 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R9 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R10 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A2 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A3 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A4 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A5 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A6 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A7 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A8 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A12 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A13 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A14 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A18 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D2 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D3 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D4 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D5 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D6 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D7 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D8 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D9 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D10 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D11 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D12 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D13 3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D14 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D15 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D16 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D17 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D18 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D19 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D20 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D21 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D22 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D23 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D24 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D25 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D26 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D27 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D28 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D29 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.138574 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.654865 1.567438 -0.373657 2 1 0 -4.149811 0.784325 -0.905357 3 1 0 -5.727019 1.539988 -0.343322 4 6 0 -3.978943 2.528252 0.215732 5 1 0 -4.509675 3.304905 0.733952 6 6 0 -2.457202 2.616544 0.219301 7 1 0 -2.080366 2.110754 -0.660014 8 1 0 -2.075225 2.107619 1.098520 9 6 0 -1.944266 4.081682 0.222576 10 1 0 -2.324404 4.586025 1.105225 11 1 0 -2.322934 4.592037 -0.653308 12 6 0 -0.422535 4.170000 0.216289 13 1 0 0.109273 3.390665 0.729354 14 6 0 0.252160 5.133870 -0.369505 15 1 0 -0.253999 5.919735 -0.896069 16 1 0 1.324375 5.161167 -0.341265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072870 0.000000 3 H 1.072934 1.836980 0.000000 4 C 1.314311 2.080220 2.084460 0.000000 5 H 2.065592 3.028227 2.399454 1.073974 0.000000 6 C 2.506381 2.736203 3.488154 1.524304 2.225163 7 H 2.646741 2.470264 3.704611 2.132095 3.044779 8 H 3.018881 3.173411 3.966953 2.140185 2.737326 9 C 3.744899 4.124224 4.592349 2.559903 2.728775 10 H 4.090233 4.671988 4.791077 2.786239 2.560180 11 H 3.829401 4.230801 4.582455 2.785105 2.891892 12 C 5.003397 5.158824 5.947073 3.917062 4.209641 13 H 5.218985 5.254054 6.215943 4.209641 4.619747 14 C 6.066165 6.211524 6.976192 5.003397 5.218985 15 H 6.211524 6.445919 7.031476 5.158824 5.254054 16 H 6.976192 7.031476 7.926860 5.947073 6.215943 6 7 8 9 10 6 C 0.000000 7 H 1.082139 0.000000 8 H 1.085328 1.758544 0.000000 9 C 1.552335 2.163804 2.163643 0.000000 10 H 2.163643 3.050015 2.490910 1.085328 0.000000 11 H 2.163804 2.493120 3.050015 1.082139 1.758544 12 C 2.559903 2.785105 2.786239 1.524304 2.140185 13 H 2.728775 2.891892 2.560180 2.225163 2.737326 14 C 3.744899 3.829401 4.090233 2.506381 3.018881 15 H 4.124224 4.230801 4.671988 2.736203 3.173411 16 H 4.592349 4.582455 4.791077 3.488154 3.966953 11 12 13 14 15 11 H 0.000000 12 C 2.132095 0.000000 13 H 3.044779 1.073974 0.000000 14 C 2.646741 1.314311 2.065592 0.000000 15 H 2.470264 2.080220 3.028227 1.072870 0.000000 16 H 3.704611 2.084460 2.399454 1.072934 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071539 3.032239 -0.385759 2 1 0 -0.858817 3.106429 -0.914893 3 1 0 0.700427 3.901049 -0.356472 4 6 0 0.426631 1.911499 0.201834 5 1 0 1.367400 1.861648 0.717479 6 6 0 -0.426631 0.648399 0.206763 7 1 0 -1.059697 0.656471 -0.670841 8 1 0 -1.060560 0.652970 1.087700 9 6 0 0.426631 -0.648399 0.206763 10 1 0 1.060560 -0.652970 1.087700 11 1 0 1.059697 -0.656471 -0.670841 12 6 0 -0.426631 -1.911499 0.201834 13 1 0 -1.367400 -1.861648 0.717479 14 6 0 -0.071539 -3.032239 -0.385759 15 1 0 0.858817 -3.106429 -0.914893 16 1 0 -0.700427 -3.901049 -0.356472 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799283 1.2947870 1.2732419 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483135312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1a\react_anti SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984476 0.000000 0.000000 -0.175520 Ang= -20.22 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688587659 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035724 0.001707642 -0.000218770 2 1 -0.002031852 -0.002090064 -0.001485295 3 1 0.000003830 -0.002003665 -0.000870875 4 6 0.006343839 0.001623213 -0.000244816 5 1 0.000559667 0.001466047 0.002552387 6 6 -0.005229358 0.004775459 -0.000735802 7 1 0.002550074 -0.001853486 0.000456756 8 1 0.001215297 -0.000235679 0.000551705 9 6 0.005227784 -0.004771539 -0.000771544 10 1 -0.001214141 0.000232800 0.000555459 11 1 -0.002549105 0.001851072 0.000471713 12 6 -0.006344345 -0.001621952 -0.000240010 13 1 -0.000554345 -0.001479305 0.002545890 14 6 0.000035258 -0.001706481 -0.000227722 15 1 0.002028758 0.002097772 -0.001478643 16 1 -0.000005637 0.002008167 -0.000860433 ------------------------------------------------------------------- Cartesian Forces: Max 0.006344345 RMS 0.002354374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871725 RMS 0.001852889 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= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2456D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020370D-03 EMin= 2.34630964D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253927 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997610 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 ClnCor: largest displacement from symmetrization is 4.07D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R2 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R5 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R6 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R7 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R8 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R9 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R10 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R11 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R12 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R13 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R14 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R15 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 A1 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A2 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A3 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A4 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A5 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A6 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A7 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A8 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A12 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A13 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A14 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A15 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A16 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A17 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A18 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A19 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A20 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A23 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D2 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D3 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D4 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D5 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D6 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D7 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D8 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D9 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D10 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D11 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D12 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D13 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D14 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D15 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D16 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D17 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D18 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D19 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D20 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D21 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D22 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D23 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D24 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D25 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D26 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D27 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D28 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D29 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.401254 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.636554 1.627599 -0.443059 2 1 0 -4.163440 0.936369 -1.116875 3 1 0 -5.706029 1.569310 -0.375246 4 6 0 -3.944757 2.496209 0.261244 5 1 0 -4.456822 3.177130 0.920496 6 6 0 -2.435623 2.613088 0.245846 7 1 0 -2.037363 2.112229 -0.630564 8 1 0 -2.029410 2.114246 1.123307 9 6 0 -1.965790 4.085000 0.249183 10 1 0 -2.370167 4.579270 1.130073 11 1 0 -2.365876 4.590408 -0.623777 12 6 0 -0.456626 4.201806 0.262039 13 1 0 0.056810 3.517468 0.916669 14 6 0 0.233704 5.074070 -0.439180 15 1 0 -0.240812 5.768793 -1.108403 16 1 0 1.303318 5.132012 -0.373299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075018 0.000000 3 H 1.073207 1.824885 0.000000 4 C 1.314955 2.092878 2.089579 0.000000 5 H 2.071866 3.042690 2.413411 1.077254 0.000000 6 C 2.507962 2.766541 3.488665 1.513732 2.204210 7 H 2.650626 2.477771 3.717399 2.140307 3.064895 8 H 3.080183 3.310574 4.007511 2.134854 2.657665 9 C 3.694726 4.075495 4.550604 2.537856 2.734982 10 H 4.040249 4.640618 4.738546 2.751970 2.522706 11 H 3.737228 4.101998 4.510591 2.767996 2.958748 12 C 4.959385 5.128836 5.906979 3.882798 4.181518 13 H 5.239096 5.348635 6.218897 4.181518 4.526446 14 C 5.966371 6.075748 6.896945 4.959385 5.239096 15 H 6.075748 6.224099 6.931218 5.128836 5.348635 16 H 6.896945 6.931218 7.862811 5.906979 6.218897 6 7 8 9 10 6 C 0.000000 7 H 1.085157 0.000000 8 H 1.088022 1.753891 0.000000 9 C 1.545082 2.161227 2.156853 0.000000 10 H 2.156853 3.049081 2.488474 1.088022 0.000000 11 H 2.161227 2.499868 3.049081 1.085157 1.753891 12 C 2.537856 2.767996 2.751970 1.513732 2.134854 13 H 2.734982 2.958748 2.522706 2.204210 2.657665 14 C 3.694726 3.737228 4.040249 2.507962 3.080183 15 H 4.075495 4.101998 4.640618 2.766541 3.310574 16 H 4.550604 4.510591 4.738546 3.488665 4.007511 11 12 13 14 15 11 H 0.000000 12 C 2.140307 0.000000 13 H 3.064895 1.077254 0.000000 14 C 2.650626 1.314955 2.071866 0.000000 15 H 2.477771 2.092878 3.042690 1.075018 0.000000 16 H 3.717399 2.089579 2.413411 1.073207 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835664 2.863750 -0.455878 2 1 0 0.033691 3.111867 -1.127401 3 1 0 1.637180 3.574296 -0.389031 4 6 0 0.835664 1.752340 0.246886 5 1 0 1.661696 1.536537 0.903829 6 6 0 -0.273628 0.722459 0.232758 7 1 0 -0.899100 0.868305 -0.641930 8 1 0 -0.899805 0.859347 1.111938 9 6 0 0.273628 -0.722459 0.232758 10 1 0 0.899805 -0.859347 1.111938 11 1 0 0.899100 -0.868305 -0.641930 12 6 0 -0.835664 -1.752340 0.246886 13 1 0 -1.661696 -1.536537 0.903829 14 6 0 -0.835664 -2.863750 -0.455878 15 1 0 -0.033691 -3.111867 -1.127401 16 1 0 -1.637180 -3.574296 -0.389031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937531 1.3154422 1.3105109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453768591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1a\react_anti SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992306 0.000000 0.000000 0.123811 Ang= 14.22 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690652114 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000811996 -0.000298694 -0.001603401 2 1 -0.000105683 0.000124012 0.000292107 3 1 -0.000167938 0.000193974 -0.000350806 4 6 0.002190678 0.000481845 0.001694156 5 1 0.000048768 -0.000758553 0.000653276 6 6 -0.000936913 -0.000868792 -0.001747090 7 1 0.000082967 -0.000468782 0.001030759 8 1 -0.000181467 0.000479442 0.000027974 9 6 0.000933268 0.000877872 -0.001744500 10 1 0.000181522 -0.000479580 0.000025101 11 1 -0.000080813 0.000463414 0.001033354 12 6 -0.002187139 -0.000490661 0.001696197 13 1 -0.000047400 0.000755145 0.000657313 14 6 0.000808648 0.000307033 -0.001603518 15 1 0.000106292 -0.000125529 0.000291237 16 1 0.000167205 -0.000192146 -0.000352160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190678 RMS 0.000884208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448636 RMS 0.000506106 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 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35699422D-03 EMin= 1.28323504D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709839 RMS(Int)= 0.03593894 Iteration 2 RMS(Cart)= 0.06572654 RMS(Int)= 0.00202376 Iteration 3 RMS(Cart)= 0.00318540 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 ClnCor: largest displacement from symmetrization is 6.89D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R2 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.03571 -0.00010 0.00514 -0.00276 0.00237 2.03809 R5 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R6 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R7 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R8 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R9 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R10 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R11 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R12 2.03571 -0.00010 0.00514 -0.00276 0.00237 2.03809 R13 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R14 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R15 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 A1 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A2 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A3 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A4 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A5 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A6 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A7 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A8 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A12 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A13 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A14 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A15 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A16 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A17 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A18 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A19 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A20 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A23 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D2 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D3 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D4 3.11234 0.00051 -0.01611 0.04587 0.02976 -3.14108 D5 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D6 -1.74984 -0.00080 -0.12740 -0.16293 -0.29034 -2.04018 D7 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14132 D8 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D9 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D10 -0.73244 -0.00058 -0.13381 -0.12467 -0.25847 -0.99092 D11 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D12 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D13 3.12144 -0.00026 -0.02251 -0.00570 -0.02820 3.09325 D14 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D15 1.09499 0.00011 0.01471 -0.01403 0.00068 1.09567 D16 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D17 -1.09680 0.00003 -0.01531 -0.00368 -0.01900 -1.11581 D18 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D19 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D20 -0.73244 -0.00058 -0.13381 -0.12467 -0.25847 -0.99092 D21 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14132 D22 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D23 -1.74984 -0.00080 -0.12740 -0.16293 -0.29034 -2.04018 D24 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D25 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D26 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D27 3.11234 0.00051 -0.01611 0.04587 0.02976 -3.14108 D28 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D29 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.656611 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.595428 1.751453 -0.553075 2 1 0 -4.144821 1.283832 -1.410162 3 1 0 -5.661622 1.650958 -0.476056 4 6 0 -3.890110 2.413856 0.339509 5 1 0 -4.388119 2.881581 1.174016 6 6 0 -2.396539 2.601517 0.304654 7 1 0 -1.972905 2.120130 -0.571129 8 1 0 -1.956780 2.121222 1.177433 9 6 0 -2.004751 4.096265 0.308132 10 1 0 -2.442684 4.572011 1.184314 11 1 0 -2.430209 4.582197 -0.564249 12 6 0 -0.511109 4.283750 0.340844 13 1 0 -0.011361 3.811694 1.171867 14 6 0 0.192348 4.950790 -0.549753 15 1 0 -0.260046 5.422860 -1.403454 16 1 0 1.258701 5.050889 -0.474439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 H 1.073686 1.818797 0.000000 4 C 1.316418 2.098375 2.094138 0.000000 5 H 2.074370 3.047945 2.420534 1.078510 0.000000 6 C 2.508669 2.780895 3.489103 1.505718 2.191032 7 H 2.648372 2.473982 3.719650 2.142711 3.075484 8 H 3.177082 3.490615 4.084242 2.127326 2.547463 9 C 3.598810 3.929658 4.468466 2.527066 2.811700 10 H 3.950744 4.521139 4.653058 2.732467 2.577282 11 H 3.563904 3.812436 4.363711 2.765826 3.122031 12 C 4.888075 5.026867 5.841807 3.861885 4.206122 13 H 5.313538 5.490213 6.269759 4.206122 4.474498 14 C 5.758347 5.744381 6.720364 4.888075 5.313538 15 H 5.744381 5.676537 6.653145 5.026867 5.490213 16 H 6.720364 6.653145 7.710409 5.841807 6.269759 6 7 8 9 10 6 C 0.000000 7 H 1.085447 0.000000 8 H 1.088951 1.748637 0.000000 9 C 1.545245 2.163151 2.158420 0.000000 10 H 2.158420 3.051883 2.498503 1.088951 0.000000 11 H 2.163151 2.504186 3.051883 1.085447 1.748637 12 C 2.527066 2.765826 2.732467 1.505718 2.127326 13 H 2.811700 3.122031 2.577282 2.191032 2.547463 14 C 3.598810 3.563904 3.950744 2.508669 3.177082 15 H 3.929658 3.812436 4.521139 2.780895 3.490615 16 H 4.468466 4.363711 4.653058 3.489103 4.084242 11 12 13 14 15 11 H 0.000000 12 C 2.142711 0.000000 13 H 3.075484 1.078510 0.000000 14 C 2.648372 1.316418 2.074370 0.000000 15 H 2.473982 2.098375 3.047945 1.075320 0.000000 16 H 3.719650 2.094138 2.420534 1.073686 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479584 2.838950 -0.572069 2 1 0 -0.172010 2.833051 -1.427466 3 1 0 1.138460 3.683275 -0.495902 4 6 0 0.479584 1.870438 0.319525 5 1 0 1.163729 1.910763 1.152294 6 6 0 -0.409109 0.655420 0.285742 7 1 0 -1.052251 0.678605 -0.588344 8 1 0 -1.057964 0.664335 1.160226 9 6 0 0.409109 -0.655420 0.285742 10 1 0 1.057964 -0.664335 1.160226 11 1 0 1.052251 -0.678605 -0.588344 12 6 0 -0.479584 -1.870438 0.319525 13 1 0 -1.163729 -1.910763 1.152294 14 6 0 -0.479584 -2.838950 -0.572069 15 1 0 0.172010 -2.833051 -1.427466 16 1 0 -1.138460 -3.683275 -0.495902 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129514 1.3832622 1.3538268 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139720366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1a\react_anti SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997447 0.000000 0.000000 -0.071411 Ang= -8.19 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692267175 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395993 0.000460420 -0.001585322 2 1 0.001145625 0.000055175 0.001191617 3 1 0.000117598 0.000589468 0.000866903 4 6 -0.002371933 0.000663601 0.000565436 5 1 -0.000212625 -0.001335884 -0.000436543 6 6 0.002669336 -0.004367221 -0.000634754 7 1 -0.000961924 0.000776119 0.000263747 8 1 -0.000211396 0.001013042 -0.000236433 9 6 -0.002670632 0.004370449 -0.000606458 10 1 0.000210897 -0.001011798 -0.000242139 11 1 0.000962468 -0.000777475 0.000257698 12 6 0.002373105 -0.000666520 0.000557024 13 1 0.000211721 0.001338138 -0.000430032 14 6 0.000392680 -0.000452166 -0.001588518 15 1 -0.001143135 -0.000061378 0.001193703 16 1 -0.000115791 -0.000593969 0.000864069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004370449 RMS 0.001361093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131299 RMS 0.000775751 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04503701D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28165 -0.28165 Iteration 1 RMS(Cart)= 0.10733712 RMS(Int)= 0.00574846 Iteration 2 RMS(Cart)= 0.00786847 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 ClnCor: largest displacement from symmetrization is 5.56D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R2 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R5 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R6 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R7 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R8 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R9 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R10 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R11 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R12 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R13 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R14 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R15 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 A1 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A2 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A3 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A4 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A5 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A6 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A7 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A8 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A12 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A13 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A14 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A15 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A16 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A17 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A18 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A19 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A20 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A23 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D2 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D3 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D4 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D5 0.00986 0.00018 -0.08325 -0.04490 -0.12813 -0.11827 D6 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18007 D7 2.14132 -0.00030 -0.08091 -0.05860 -0.13948 2.00184 D8 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D9 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D10 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D11 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D12 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D13 3.09325 0.00043 -0.00794 -0.00731 -0.01527 3.07797 D14 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10292 D15 1.09567 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D16 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D17 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D18 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10292 D19 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D20 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D21 2.14132 -0.00030 -0.08091 -0.05860 -0.13948 2.00184 D22 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D23 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18007 D24 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D25 0.00986 0.00018 -0.08325 -0.04490 -0.12813 -0.11827 D26 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D27 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D28 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D29 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.368151 0.001800 NO RMS Displacement 0.106914 0.001200 NO Predicted change in Energy=-3.230932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.578457 1.828507 -0.593548 2 1 0 -4.130471 1.478650 -1.505774 3 1 0 -5.639531 1.691128 -0.505748 4 6 0 -3.865959 2.374465 0.368312 5 1 0 -4.352524 2.700001 1.273138 6 6 0 -2.375560 2.594519 0.322707 7 1 0 -1.951251 2.133722 -0.562204 8 1 0 -1.912420 2.125615 1.188364 9 6 0 -2.025692 4.103169 0.326265 10 1 0 -2.487022 4.567562 1.195314 11 1 0 -2.451845 4.568560 -0.555350 12 6 0 -0.535200 4.322991 0.369902 13 1 0 -0.046749 3.992755 1.272005 14 6 0 0.175291 4.873947 -0.590591 15 1 0 -0.274596 5.228542 -1.500048 16 1 0 1.236547 5.010874 -0.504293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074824 0.000000 3 H 1.073527 1.822762 0.000000 4 C 1.315636 2.093956 2.092006 0.000000 5 H 2.072454 3.043577 2.416330 1.077696 0.000000 6 C 2.505803 2.769155 3.486539 1.507246 2.196094 7 H 2.645061 2.463422 3.715170 2.142411 3.074942 8 H 3.220441 3.549183 4.117057 2.133243 2.508229 9 C 3.540728 3.830740 4.423802 2.525227 2.877429 10 H 3.882853 4.420202 4.594105 2.719389 2.640821 11 H 3.468692 3.642614 4.294580 2.768921 3.232253 12 C 4.847536 4.953223 5.809274 3.858848 4.245219 13 H 5.357297 5.541983 6.303738 4.245219 4.495655 14 C 5.645603 5.559244 6.629456 4.847536 5.357297 15 H 5.559244 5.378615 6.502650 4.953223 5.541983 16 H 6.629456 6.502650 7.635520 5.809274 6.303738 6 7 8 9 10 6 C 0.000000 7 H 1.084177 0.000000 8 H 1.087995 1.751018 0.000000 9 C 1.548692 2.161861 2.160270 0.000000 10 H 2.160270 3.049508 2.508649 1.087995 0.000000 11 H 2.161861 2.485776 3.049508 1.084177 1.751018 12 C 2.525227 2.768921 2.719389 1.507246 2.133243 13 H 2.877429 3.232253 2.640821 2.196094 2.508229 14 C 3.540728 3.468692 3.882853 2.505803 3.220441 15 H 3.830740 3.642614 4.420202 2.769155 3.549183 16 H 4.423802 4.294580 4.594105 3.486539 4.117057 11 12 13 14 15 11 H 0.000000 12 C 2.142411 0.000000 13 H 3.074942 1.077696 0.000000 14 C 2.645061 1.315636 2.072454 0.000000 15 H 2.463422 2.093956 3.043577 1.074824 0.000000 16 H 3.715170 2.092006 2.416330 1.073527 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046347 2.822421 -0.614109 2 1 0 -0.581945 2.625589 -1.524954 3 1 0 0.394652 3.797307 -0.527059 4 6 0 0.046347 1.928867 0.347072 5 1 0 0.581509 2.171307 1.250540 6 6 0 -0.549825 0.545257 0.302451 7 1 0 -1.167289 0.426857 -0.580816 8 1 0 -1.189760 0.397243 1.169807 9 6 0 0.549825 -0.545257 0.302451 10 1 0 1.189760 -0.397243 1.169807 11 1 0 1.167289 -0.426857 -0.580816 12 6 0 -0.046347 -1.928867 0.347072 13 1 0 -0.581509 -2.171307 1.250540 14 6 0 0.046347 -2.822421 -0.614109 15 1 0 0.581945 -2.625589 -1.524954 16 1 0 -0.394652 -3.797307 -0.527059 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002176 1.4220083 1.3773745 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721860278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1a\react_anti SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994972 0.000000 0.000000 -0.100156 Ang= -11.50 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692525848 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295921 -0.001337288 -0.000539572 2 1 0.000331045 0.000540796 0.000100197 3 1 -0.000039392 0.000762742 0.000002359 4 6 -0.000594570 -0.001139118 0.001785342 5 1 -0.000131895 0.000480226 -0.000713708 6 6 0.000916639 -0.001777353 -0.000210510 7 1 -0.000383167 0.000393203 -0.000020001 8 1 -0.000449701 0.000344259 -0.000407937 9 6 -0.000917067 0.001778419 -0.000199349 10 1 0.000448847 -0.000342131 -0.000410659 11 1 0.000383122 -0.000393091 -0.000022846 12 6 0.000598302 0.001129820 0.001789998 13 1 0.000130402 -0.000476507 -0.000716470 14 6 0.000294801 0.001340078 -0.000533226 15 1 -0.000330838 -0.000541311 0.000098074 16 1 0.000039393 -0.000762744 -0.000001690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789998 RMS 0.000752521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833904 RMS 0.000448558 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 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354240 trying DSYEV. Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23019745D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81105 0.22207 -0.03312 Iteration 1 RMS(Cart)= 0.01280130 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 ClnCor: largest displacement from symmetrization is 1.02D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R2 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R5 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R6 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R7 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R8 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R9 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R10 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R11 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R12 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R13 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R14 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R15 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 A1 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A2 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A3 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A4 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A5 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A6 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A7 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A8 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A12 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A13 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A14 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A15 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A16 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A17 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A18 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A19 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A20 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A23 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D2 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D3 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D4 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D5 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D6 -2.18007 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D7 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D8 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D9 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D10 -1.14104 0.00029 0.01981 -0.00250 0.01731 -1.12373 D11 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D12 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D13 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D14 3.10292 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D15 1.06225 -0.00019 0.00634 -0.01150 -0.00517 1.05709 D16 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D17 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D18 3.10292 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D19 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D20 -1.14104 0.00029 0.01981 -0.00250 0.01731 -1.12373 D21 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D22 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D23 -2.18007 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D24 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D25 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D26 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D27 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D28 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D29 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.037071 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.569720 1.827695 -0.597158 2 1 0 -4.112357 1.484287 -1.507032 3 1 0 -5.634055 1.708833 -0.525285 4 6 0 -3.863977 2.366914 0.374091 5 1 0 -4.359157 2.704826 1.269016 6 6 0 -2.372437 2.592446 0.330976 7 1 0 -1.947589 2.136394 -0.555526 8 1 0 -1.908029 2.126298 1.196179 9 6 0 -2.028797 4.105199 0.334551 10 1 0 -2.491396 4.566838 1.203135 11 1 0 -2.455493 4.565853 -0.548678 12 6 0 -0.537169 4.330512 0.375725 13 1 0 -0.040124 3.987952 1.267845 14 6 0 0.166547 4.874778 -0.594178 15 1 0 -0.292713 5.222912 -1.501297 16 1 0 1.231031 4.993270 -0.523910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074700 0.000000 3 H 1.073360 1.824778 0.000000 4 C 1.316114 2.092689 2.091679 0.000000 5 H 2.072753 3.042544 2.415964 1.077163 0.000000 6 C 2.504861 2.762899 3.485987 1.509111 2.199911 7 H 2.640569 2.452922 3.711301 2.142399 3.076968 8 H 3.223325 3.546631 4.125650 2.135289 2.519530 9 C 3.537145 3.821234 4.413589 2.528060 2.874865 10 H 3.881159 4.413009 4.586059 2.722308 2.638174 11 H 3.459742 3.627629 4.273917 2.769597 3.223565 12 C 4.844797 4.942442 5.802005 3.863078 4.248343 13 H 5.353708 5.527329 6.300934 4.248343 4.505604 14 C 5.631781 5.535138 6.608702 4.844797 5.353708 15 H 5.535138 5.344814 6.467711 4.942442 5.527329 16 H 6.608702 6.467711 7.610317 5.802005 6.300934 6 7 8 9 10 6 C 0.000000 7 H 1.083681 0.000000 8 H 1.086989 1.752181 0.000000 9 C 1.551298 2.162181 2.161721 0.000000 10 H 2.161721 3.048881 2.509303 1.086989 0.000000 11 H 2.162181 2.481993 3.048881 1.083681 1.752181 12 C 2.528060 2.769597 2.722308 1.509111 2.135289 13 H 2.874865 3.223565 2.638174 2.199911 2.519530 14 C 3.537145 3.459742 3.881159 2.504861 3.223325 15 H 3.821234 3.627629 4.413009 2.762899 3.546631 16 H 4.413589 4.273917 4.586059 3.485987 4.125650 11 12 13 14 15 11 H 0.000000 12 C 2.142399 0.000000 13 H 3.076968 1.077163 0.000000 14 C 2.640569 1.316114 2.072753 0.000000 15 H 2.452922 2.092689 3.042544 1.074700 0.000000 16 H 3.711301 2.091679 2.415964 1.073360 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044081 2.815545 -0.619986 2 1 0 -0.579672 2.608781 -1.528485 3 1 0 0.416938 3.782247 -0.548915 4 6 0 0.044081 1.931036 0.350595 5 1 0 0.594923 2.172828 1.244121 6 6 0 -0.551745 0.545168 0.308450 7 1 0 -1.165784 0.425464 -0.576419 8 1 0 -1.190405 0.396342 1.175347 9 6 0 0.551745 -0.545168 0.308450 10 1 0 1.190405 -0.396342 1.175347 11 1 0 1.165784 -0.425464 -0.576419 12 6 0 -0.044081 -1.931036 0.350595 13 1 0 -0.594923 -2.172828 1.244121 14 6 0 0.044081 -2.815545 -0.619986 15 1 0 0.579672 -2.608781 -1.528485 16 1 0 -0.416938 -3.782247 -0.548915 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517472 1.4261406 1.3802677 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581622853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1a\react_anti SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000559 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692591466 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017707 0.000216049 -0.000185003 2 1 0.000037151 -0.000105786 0.000154028 3 1 0.000004534 -0.000231678 0.000098021 4 6 -0.000025078 0.000702667 -0.000319099 5 1 0.000116032 -0.000222086 0.000021712 6 6 0.000100560 -0.000962700 0.000307542 7 1 -0.000112845 0.000000910 -0.000004023 8 1 -0.000002772 0.000006994 -0.000074831 9 6 -0.000099912 0.000961087 0.000312754 10 1 0.000002616 -0.000006604 -0.000074872 11 1 0.000112836 -0.000000888 -0.000004263 12 6 0.000024408 -0.000700997 -0.000322801 13 1 -0.000115985 0.000221970 0.000023109 14 6 0.000017320 -0.000215084 -0.000186161 15 1 -0.000036829 0.000104983 0.000154653 16 1 -0.000004328 0.000231165 0.000099234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962700 RMS 0.000280636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558712 RMS 0.000130254 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 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20950171D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80237 0.21940 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599651 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022320 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 4.85D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R2 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R5 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R6 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R7 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R8 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R9 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R10 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R11 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R12 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R13 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R14 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R15 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 A1 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A2 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A3 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A4 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A5 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A6 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A7 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A8 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A12 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A13 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A14 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A15 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A16 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A17 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A18 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A19 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A20 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A23 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 3.13512 0.00025 0.00584 -0.00013 0.00571 3.14083 D2 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D3 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D4 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D5 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D6 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D7 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D8 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D9 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D10 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D11 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D12 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D13 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D14 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D15 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D16 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D17 -1.13852 0.00003 0.00082 0.00650 0.00733 -1.13119 D18 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D19 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D20 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D21 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D22 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D23 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D24 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D25 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D26 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D27 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D28 3.13512 0.00025 0.00584 -0.00013 0.00571 3.14083 D29 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.054565 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.571438 1.818864 -0.595403 2 1 0 -4.108882 1.455412 -1.494668 3 1 0 -5.635929 1.699808 -0.525781 4 6 0 -3.870222 2.376680 0.368730 5 1 0 -4.368946 2.729904 1.255526 6 6 0 -2.377158 2.593033 0.331627 7 1 0 -1.953023 2.133446 -0.553323 8 1 0 -1.919017 2.124220 1.198550 9 6 0 -2.024075 4.104609 0.335190 10 1 0 -2.480403 4.568904 1.205493 11 1 0 -2.450055 4.568789 -0.546471 12 6 0 -0.530936 4.320774 0.370299 13 1 0 -0.030364 3.962945 1.254204 14 6 0 0.168269 4.883600 -0.592381 15 1 0 -0.296162 5.251722 -1.488776 16 1 0 1.232904 5.002298 -0.524363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073389 1.824923 0.000000 4 C 1.316212 2.092354 2.091895 0.000000 5 H 2.072905 3.042291 2.416485 1.076987 0.000000 6 C 2.504713 2.761957 3.486056 1.509114 2.199896 7 H 2.637581 2.448181 3.708450 2.141261 3.076424 8 H 3.216651 3.535001 4.119330 2.135308 2.524331 9 C 3.546785 3.835758 4.423779 2.528858 2.869713 10 H 3.895943 4.431325 4.602865 2.727199 2.636478 11 H 3.473435 3.652931 4.287339 2.767637 3.211049 12 C 4.849515 4.948748 5.808044 3.863980 4.247919 13 H 5.351587 5.520718 6.301785 4.247919 4.510397 14 C 5.644239 5.555233 6.620399 4.849515 5.351587 15 H 5.555233 5.380412 6.485103 4.948748 5.520718 16 H 6.620399 6.485103 7.621503 5.808044 6.301785 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086845 1.752227 0.000000 9 C 1.552270 2.163327 2.162953 0.000000 10 H 2.162953 3.050085 2.508322 1.086845 0.000000 11 H 2.163327 2.485555 3.050085 1.083627 1.752227 12 C 2.528858 2.767637 2.727199 1.509114 2.135308 13 H 2.869713 3.211049 2.636478 2.199896 2.524331 14 C 3.546785 3.473435 3.895943 2.504713 3.216651 15 H 3.835758 3.652931 4.431325 2.761957 3.535001 16 H 4.423779 4.287339 4.602865 3.486056 4.119330 11 12 13 14 15 11 H 0.000000 12 C 2.141261 0.000000 13 H 3.076424 1.076987 0.000000 14 C 2.637581 1.316212 2.072905 0.000000 15 H 2.448181 2.092354 3.042291 1.074585 0.000000 16 H 3.708450 2.091895 2.416485 1.073389 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053631 2.821610 -0.617563 2 1 0 -0.608747 2.620427 -1.515397 3 1 0 0.406285 3.789031 -0.548743 4 6 0 0.053631 1.931245 0.345847 5 1 0 0.619077 2.168563 1.231201 6 6 0 -0.549329 0.548291 0.309741 7 1 0 -1.165865 0.430411 -0.573568 8 1 0 -1.186790 0.405525 1.178357 9 6 0 0.549329 -0.548291 0.309741 10 1 0 1.186790 -0.405525 1.178357 11 1 0 1.165865 -0.430411 -0.573568 12 6 0 -0.053631 -1.931245 0.345847 13 1 0 -0.619077 -2.168563 1.231201 14 6 0 0.053631 -2.821610 -0.617563 15 1 0 0.608747 -2.620427 -1.515397 16 1 0 -0.406285 -3.789031 -0.548743 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161091 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745563268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1a\react_anti SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000338 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053740 0.000089202 0.000100424 2 1 -0.000010720 -0.000001504 -0.000001680 3 1 0.000005843 -0.000015104 -0.000001599 4 6 0.000061489 -0.000050445 -0.000132659 5 1 0.000006848 0.000009563 0.000035337 6 6 -0.000199089 -0.000097720 -0.000044469 7 1 0.000029353 0.000042581 -0.000011229 8 1 0.000024399 0.000052832 0.000055981 9 6 0.000198997 0.000097951 -0.000044376 10 1 -0.000024282 -0.000053122 0.000055756 11 1 -0.000029376 -0.000042522 -0.000011389 12 6 -0.000061766 0.000051134 -0.000132266 13 1 -0.000006774 -0.000009747 0.000035301 14 6 -0.000053531 -0.000089723 0.000100071 15 1 0.000010716 0.000001513 -0.000001695 16 1 -0.000005846 0.000015113 -0.000001508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199089 RMS 0.000066805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127956 RMS 0.000038804 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42026663D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331400 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 6.52D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R5 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R6 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R7 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R8 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R9 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R10 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R11 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R12 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R13 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R14 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R15 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 A1 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A2 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A3 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A4 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A5 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A6 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A7 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A8 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A12 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A13 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A14 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A15 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A16 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A17 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A18 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A19 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A20 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A23 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D2 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D3 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D4 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D5 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D6 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D7 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D8 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D9 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D10 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D11 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D12 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D13 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D14 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D15 1.06241 0.00002 -0.00116 -0.00073 -0.00188 1.06053 D16 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D17 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D18 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D19 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D20 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D21 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D22 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D23 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D24 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D25 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D26 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D27 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D28 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D29 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010086 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.571707 1.820641 -0.595176 2 1 0 -4.110773 1.460749 -1.496699 3 1 0 -5.635967 1.700527 -0.523867 4 6 0 -3.868955 2.375164 0.369578 5 1 0 -4.366128 2.724864 1.258682 6 6 0 -2.376370 2.592836 0.330569 7 1 0 -1.952460 2.134119 -0.554943 8 1 0 -1.916659 2.124769 1.197113 9 6 0 -2.024866 4.104811 0.334134 10 1 0 -2.482763 4.568362 1.204058 11 1 0 -2.450621 4.568125 -0.548094 12 6 0 -0.532202 4.322285 0.371158 13 1 0 -0.033175 3.967968 1.257392 14 6 0 0.168539 4.881822 -0.592163 15 1 0 -0.294275 5.246395 -1.490839 16 1 0 1.232945 5.001569 -0.522452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 2.638246 2.449213 3.709069 2.141446 3.076363 8 H 3.217774 3.537185 4.120073 2.135174 2.522658 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.892416 4.427388 4.599227 2.725436 2.636006 11 H 3.471296 3.648526 4.286039 2.768189 3.214221 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 5.552876 5.375575 6.483971 4.948075 5.522496 16 H 6.619485 6.483971 7.620947 5.807160 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.552300 2.163176 2.162639 0.000000 10 H 2.162639 3.049729 2.508320 1.086884 0.000000 11 H 2.163176 2.484471 3.049729 1.083630 1.752447 12 C 2.528556 2.768189 2.725436 1.508878 2.135174 13 H 2.870636 3.214221 2.636006 2.199537 2.522658 14 C 3.545060 3.471296 3.892416 2.504555 3.217774 15 H 3.833278 3.648526 4.427388 2.762007 3.537185 16 H 4.422307 4.286039 4.599227 3.485864 4.120073 11 12 13 14 15 11 H 0.000000 12 C 2.141446 0.000000 13 H 3.076363 1.077023 0.000000 14 C 2.638246 1.316095 2.072842 0.000000 15 H 2.449213 2.092276 3.042256 1.074583 0.000000 16 H 3.709069 2.091820 2.416451 1.073388 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051799 2.820906 -0.617345 2 1 0 -0.603054 2.619261 -1.517448 3 1 0 0.407162 3.788658 -0.546835 4 6 0 0.051799 1.930963 0.346696 5 1 0 0.613455 2.168783 1.234369 6 6 0 -0.549880 0.547760 0.308680 7 1 0 -1.165567 0.429653 -0.575194 8 1 0 -1.187544 0.403308 1.176917 9 6 0 0.549880 -0.547760 0.308680 10 1 0 1.187544 -0.403308 1.176917 11 1 0 1.165567 -0.429653 -0.575194 12 6 0 -0.051799 -1.930963 0.346696 13 1 0 -0.613455 -2.168783 1.234369 14 6 0 0.051799 -2.820906 -0.617345 15 1 0 0.603054 -2.619261 -1.517448 16 1 0 -0.407162 -3.788658 -0.546835 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979186628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1a\react_anti SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000037 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023357 -0.000009024 -0.000006441 2 1 -0.000000207 -0.000003689 -0.000004048 3 1 0.000001660 0.000002650 -0.000003782 4 6 0.000028511 0.000008804 -0.000003164 5 1 0.000000522 -0.000000760 0.000009016 6 6 -0.000042114 -0.000065297 0.000000133 7 1 0.000006994 0.000008298 0.000006885 8 1 0.000005553 0.000006926 0.000001288 9 6 0.000042115 0.000065296 0.000000385 10 1 -0.000005551 -0.000006933 0.000001264 11 1 -0.000006979 -0.000008334 0.000006856 12 6 -0.000028518 -0.000008787 -0.000003151 13 1 -0.000000503 0.000000713 0.000009021 14 6 0.000023343 0.000009058 -0.000006442 15 1 0.000000198 0.000003710 -0.000004029 16 1 -0.000001668 -0.000002630 -0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065297 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37404635D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045917 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.60D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R5 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R6 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R7 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R8 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R9 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R10 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R11 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 A1 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A2 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A3 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A4 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A5 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A6 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A7 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A8 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A12 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A13 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A14 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A15 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A16 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A17 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A18 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A19 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A20 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A23 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D2 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D3 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D4 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D5 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D6 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D7 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D8 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D9 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D10 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D11 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D12 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D13 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D14 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D15 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D16 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D17 -1.13321 -0.00001 -0.00015 0.00027 0.00013 -1.13309 D18 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D19 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D20 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D21 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D22 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D23 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D24 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D25 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D26 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D27 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D28 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D29 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001457 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090946D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -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) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8621 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7526 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5396 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3056 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6125 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3737 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0027 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7752 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7752 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0027 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6125 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3056 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7526 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8069 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8621 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9562 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0232 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2138 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1468 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.0181 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -124.4214 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1563 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 175.0091 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.6059 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8164 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 55.9854 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -61.1685 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.8993 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.9177 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 60.7638 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -61.1685 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.9284 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.9177 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 55.9854 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8164 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1563 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.6059 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -124.4214 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 175.0091 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.0181 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0232 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1468 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9562 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.571707 1.820641 -0.595176 2 1 0 -4.110773 1.460749 -1.496699 3 1 0 -5.635967 1.700527 -0.523867 4 6 0 -3.868955 2.375164 0.369578 5 1 0 -4.366128 2.724864 1.258682 6 6 0 -2.376370 2.592836 0.330569 7 1 0 -1.952460 2.134119 -0.554943 8 1 0 -1.916659 2.124769 1.197113 9 6 0 -2.024866 4.104811 0.334134 10 1 0 -2.482763 4.568362 1.204058 11 1 0 -2.450621 4.568125 -0.548094 12 6 0 -0.532202 4.322285 0.371158 13 1 0 -0.033175 3.967968 1.257392 14 6 0 0.168539 4.881822 -0.592163 15 1 0 -0.294275 5.246395 -1.490839 16 1 0 1.232945 5.001569 -0.522452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 2.638246 2.449213 3.709069 2.141446 3.076363 8 H 3.217774 3.537185 4.120073 2.135174 2.522658 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.892416 4.427388 4.599227 2.725436 2.636006 11 H 3.471296 3.648526 4.286039 2.768189 3.214221 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 5.552876 5.375575 6.483971 4.948075 5.522496 16 H 6.619485 6.483971 7.620947 5.807160 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.552300 2.163176 2.162639 0.000000 10 H 2.162639 3.049729 2.508320 1.086884 0.000000 11 H 2.163176 2.484471 3.049729 1.083630 1.752447 12 C 2.528556 2.768189 2.725436 1.508878 2.135174 13 H 2.870636 3.214221 2.636006 2.199537 2.522658 14 C 3.545060 3.471296 3.892416 2.504555 3.217774 15 H 3.833278 3.648526 4.427388 2.762007 3.537185 16 H 4.422307 4.286039 4.599227 3.485864 4.120073 11 12 13 14 15 11 H 0.000000 12 C 2.141446 0.000000 13 H 3.076363 1.077023 0.000000 14 C 2.638246 1.316095 2.072842 0.000000 15 H 2.449213 2.092276 3.042256 1.074583 0.000000 16 H 3.709069 2.091820 2.416451 1.073388 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051799 2.820906 -0.617345 2 1 0 -0.603054 2.619261 -1.517448 3 1 0 0.407162 3.788658 -0.546835 4 6 0 0.051799 1.930963 0.346696 5 1 0 0.613455 2.168783 1.234369 6 6 0 -0.549880 0.547760 0.308680 7 1 0 -1.165567 0.429653 -0.575194 8 1 0 -1.187544 0.403308 1.176917 9 6 0 0.549880 -0.547760 0.308680 10 1 0 1.187544 -0.403308 1.176917 11 1 0 1.165567 -0.429653 -0.575194 12 6 0 -0.051799 -1.930963 0.346696 13 1 0 -0.613455 -2.168783 1.234369 14 6 0 0.051799 -2.820906 -0.617345 15 1 0 0.603054 -2.619261 -1.517448 16 1 0 -0.407162 -3.788658 -0.546835 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.399774 0.396082 0.545288 -0.040748 -0.079776 2 H 0.399774 0.468200 -0.021613 -0.054735 0.002314 -0.001871 3 H 0.396082 -0.021613 0.466465 -0.051328 -0.002132 0.002631 4 C 0.545288 -0.054735 -0.051328 5.269494 0.397885 0.272591 5 H -0.040748 0.002314 -0.002132 0.397885 0.460062 -0.040288 6 C -0.079776 -0.001871 0.002631 0.272591 -0.040288 5.464907 7 H 0.001737 0.002201 0.000057 -0.047386 0.002134 0.389223 8 H 0.000964 0.000058 -0.000062 -0.048110 -0.000486 0.385503 9 C 0.000823 0.000055 -0.000068 -0.081859 -0.000070 0.233633 10 H 0.000192 0.000004 0.000000 0.000337 0.001577 -0.050094 11 H 0.000842 0.000054 -0.000009 0.000413 0.000191 -0.042666 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081859 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000823 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001737 0.000964 0.000823 0.000192 0.000842 -0.000035 2 H 0.002201 0.000058 0.000055 0.000004 0.000054 -0.000002 3 H 0.000057 -0.000062 -0.000068 0.000000 -0.000009 0.000001 4 C -0.047386 -0.048110 -0.081859 0.000337 0.000413 0.004570 5 H 0.002134 -0.000486 -0.000070 0.001577 0.000191 -0.000063 6 C 0.389223 0.385503 0.233633 -0.050094 -0.042666 -0.081859 7 H 0.488041 -0.022514 -0.042666 0.003074 -0.001121 0.000413 8 H -0.022514 0.512173 -0.050094 -0.000965 0.003074 0.000337 9 C -0.042666 -0.050094 5.464907 0.385503 0.389223 0.272591 10 H 0.003074 -0.000965 0.385503 0.512173 -0.022514 -0.048110 11 H -0.001121 0.003074 0.389223 -0.022514 0.488041 -0.047386 12 C 0.000413 0.000337 0.272591 -0.048110 -0.047386 5.269494 13 H 0.000191 0.001577 -0.040288 -0.000486 0.002134 0.397885 14 C 0.000842 0.000192 -0.079776 0.000964 0.001737 0.545288 15 H 0.000054 0.000004 -0.001871 0.000058 0.002201 -0.054735 16 H -0.000009 0.000000 0.002631 -0.000062 0.000057 -0.051328 13 14 15 16 1 C 0.000000 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 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000823 0.000055 -0.000068 7 H 0.000191 0.000842 0.000054 -0.000009 8 H 0.001577 0.000192 0.000004 0.000000 9 C -0.040288 -0.079776 -0.001871 0.002631 10 H -0.000486 0.000964 0.000058 -0.000062 11 H 0.002134 0.001737 0.002201 0.000057 12 C 0.397885 0.545288 -0.054735 -0.051328 13 H 0.460062 -0.040748 0.002314 -0.002132 14 C -0.040748 5.194367 0.399774 0.396082 15 H 0.002314 0.399774 0.468200 -0.021613 16 H -0.002132 0.396082 -0.021613 0.466465 Mulliken charges: 1 1 C -0.419508 2 H 0.205563 3 H 0.209976 4 C -0.207061 5 H 0.219624 6 C -0.452674 7 H 0.225730 8 H 0.218349 9 C -0.452674 10 H 0.218349 11 H 0.225730 12 C -0.207061 13 H 0.219624 14 C -0.419508 15 H 0.205563 16 H 0.209976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 4 C 0.012563 6 C -0.008595 9 C -0.008595 12 C 0.012563 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7739 YY= -39.1228 ZZ= -37.1324 XY= 1.8386 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7642 YY= -0.1131 ZZ= 1.8773 XY= 1.8386 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5301 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.6154 XYZ= 5.1273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3767 YYYY= -982.8678 ZZZZ= -120.6280 XXXY= 10.8427 XXXZ= 0.0000 YYYX= 48.9398 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2032 XXZZ= -33.6204 YYZZ= -185.2794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9538 N-N= 2.132979186628D+02 E-N=-9.647767094372D+02 KE= 2.312831321456D+02 Symmetry A KE= 1.169401543396D+02 Symmetry B KE= 1.143429778059D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RHF|3-21G|C6H10|SA4213|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_an ti||0,1|C,-4.5717073763,1.8206407695,-0.5951755133|H,-4.1107726436,1.4 607489674,-1.4966991226|H,-5.6359670099,1.700527488,-0.523866511|C,-3. 868954535,2.3751639964,0.3695776701|H,-4.3661279114,2.7248644312,1.258 6822361|C,-2.3763695804,2.5928359215,0.3305694126|H,-1.9524600774,2.13 41189395,-0.5549434004|H,-1.9166594152,2.1247689493,1.1971128177|C,-2. 0248658998,4.1048109337,0.3341343397|H,-2.4827634503,4.5683622758,1.20 40582363|H,-2.4506206626,4.5681248723,-0.5480938364|C,-0.5322015791,4. 3222851401,0.3711580234|H,-0.0331750123,3.9679679918,1.257391928|C,0.1 685386382,4.8818222654,-0.5921631189|H,-0.2942752356,5.2463954302,-1.4 908385225|H,1.2329454755,5.0015688294,-0.522452381||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6926024|RMSD=2.500e-009|RMSF=1.824e-005|Dipol e=0.000083,-0.0002068,0.0795185|Quadrupole=0.7994365,-2.1951559,1.3957 194,-0.0579386,0.0004718,-0.0092775|PG=C02 [X(C6H10)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 13:58:44 2015.