Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\hexadiene_gauche_hfopt.c hk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.69536 0.70074 0.02442 H -1.28252 1.27633 -0.77756 H -2.76361 0.72681 -0.03092 C -1.23646 1.29236 1.37015 H -1.57303 2.30507 1.44786 H -1.64931 0.71678 2.17213 C 0.30102 1.25484 1.4498 H 0.84454 0.48674 0.94039 C -1.21096 -0.75681 -0.08742 H -0.30707 -1.05899 0.39894 C 0.96561 2.19466 2.16508 H 0.42209 2.96276 2.6745 H 2.03386 2.16859 2.22042 C -1.92952 -1.65672 -0.80185 H -2.83342 -1.35453 -1.28821 H -1.59296 -2.66943 -0.87956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 0.0001 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0001 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(1,9,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695363 0.700743 0.024419 2 1 0 -1.282520 1.276327 -0.777556 3 1 0 -2.763613 0.726813 -0.030920 4 6 0 -1.236464 1.292361 1.370153 5 1 0 -1.573027 2.305073 1.447863 6 1 0 -1.649307 0.716776 2.172128 7 6 0 0.301017 1.254840 1.449801 8 1 0 0.844538 0.486736 0.940388 9 6 0 -1.210964 -0.756806 -0.087424 10 1 0 -0.307065 -1.058991 0.398940 11 6 0 0.965608 2.194657 2.165083 12 1 0 0.422087 2.962760 2.674497 13 1 0 2.033858 2.168588 2.220421 14 6 0 -1.929521 -1.656719 -0.801847 15 1 0 -2.833420 -1.354534 -1.288212 16 1 0 -1.592959 -2.669432 -0.879556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 H 2.708485 2.845902 3.744306 2.272510 3.067328 9 C 1.540000 2.148263 2.148263 2.514809 3.444314 10 H 2.272510 2.790944 3.067328 2.708485 3.744306 11 C 3.727598 3.815302 4.569911 2.509019 2.640315 12 H 4.077159 4.203143 4.739981 2.691159 2.432625 13 H 4.569910 4.558767 5.492083 3.490808 3.691218 14 C 2.509019 3.003658 2.640315 3.727598 4.569911 15 H 2.691159 3.096368 2.432624 4.077159 4.739981 16 H 3.490808 3.959267 3.691218 4.569911 5.492083 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 2.732978 2.948875 2.613022 0.000000 10 H 2.845902 2.613022 2.002156 1.070000 0.000000 11 C 3.003658 1.355200 2.105120 4.303765 3.914739 12 H 3.096367 2.105120 3.052261 4.912254 4.678066 13 H 3.959267 2.105120 2.425200 4.940947 4.383490 14 C 3.815302 4.303765 3.914739 1.355200 2.105120 15 H 4.203142 4.912254 4.678066 2.105120 3.052261 16 H 4.558767 4.940947 4.383490 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.658405 6.241363 6.282950 0.000000 15 H 6.241363 6.703761 6.957966 1.070000 0.000000 16 H 6.282950 6.957966 6.794858 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680316 0.808373 0.360652 2 1 0 0.522938 0.808373 1.419015 3 1 0 1.231693 1.682025 0.082053 4 6 0 -0.680316 0.808373 -0.360652 5 1 0 -1.231693 1.682025 -0.082053 6 1 0 -0.522938 0.808373 -1.419015 7 6 0 -1.473886 -0.449031 0.040322 8 1 0 -0.955802 -1.349181 0.297655 9 6 0 1.473886 -0.449031 -0.040322 10 1 0 0.955802 -1.349181 -0.297655 11 6 0 -2.828403 -0.415471 0.067256 12 1 0 -3.346487 0.484678 -0.190079 13 1 0 -3.379779 -1.289122 0.345856 14 6 0 2.828403 -0.415471 -0.067256 15 1 0 3.346487 0.484679 0.190077 16 1 0 3.379779 -1.289122 -0.345855 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514170 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012858219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722609. 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) = -231.677645827 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447862 0.382174 0.394714 0.246963 -0.039094 -0.046047 2 H 0.382174 0.494434 -0.021360 -0.046047 -0.001184 0.003395 3 H 0.394714 -0.021360 0.480653 -0.039094 -0.001680 -0.001184 4 C 0.246963 -0.046047 -0.039094 5.447862 0.394714 0.382174 5 H -0.039094 -0.001184 -0.001680 0.394714 0.480653 -0.021360 6 H -0.046047 0.003395 -0.001184 0.382174 -0.021360 0.494434 7 C -0.089054 -0.000425 0.003850 0.271423 -0.045519 -0.047962 8 H -0.003955 0.000596 0.000028 -0.031168 0.001492 0.001158 9 C 0.271423 -0.047962 -0.045519 -0.089054 0.003850 -0.000425 10 H -0.031168 0.001158 0.001492 -0.003955 0.000028 0.000596 11 C 0.002651 0.000196 -0.000049 -0.082277 -0.000418 -0.001212 12 H 0.000017 0.000008 0.000000 -0.001381 0.001521 0.000271 13 H -0.000076 -0.000003 0.000000 0.002596 0.000067 -0.000061 14 C -0.082277 -0.001212 -0.000418 0.002651 -0.000049 0.000196 15 H -0.001381 0.000271 0.001521 0.000017 0.000000 0.000008 16 H 0.002596 -0.000061 0.000067 -0.000076 0.000000 -0.000003 7 8 9 10 11 12 1 C -0.089054 -0.003955 0.271423 -0.031168 0.002651 0.000017 2 H -0.000425 0.000596 -0.047962 0.001158 0.000196 0.000008 3 H 0.003850 0.000028 -0.045519 0.001492 -0.000049 0.000000 4 C 0.271423 -0.031168 -0.089054 -0.003955 -0.082277 -0.001381 5 H -0.045519 0.001492 0.003850 0.000028 -0.000418 0.001521 6 H -0.047962 0.001158 -0.000425 0.000596 -0.001212 0.000271 7 C 5.310822 0.397435 -0.005609 0.000052 0.541371 -0.054292 8 H 0.397435 0.441025 0.000052 0.002286 -0.038142 0.001924 9 C -0.005609 0.000052 5.310822 0.397435 0.000171 -0.000003 10 H 0.000052 0.002286 0.397435 0.441025 0.000108 0.000000 11 C 0.541371 -0.038142 0.000171 0.000108 5.206050 0.400285 12 H -0.054292 0.001924 -0.000003 0.000000 0.400285 0.462818 13 H -0.051928 -0.001078 0.000002 -0.000003 0.394706 -0.018839 14 C 0.000171 0.000108 0.541371 -0.038142 -0.000001 0.000000 15 H -0.000003 0.000000 -0.054292 0.001924 0.000000 0.000000 16 H 0.000002 -0.000003 -0.051928 -0.001078 0.000000 0.000000 13 14 15 16 1 C -0.000076 -0.082277 -0.001381 0.002596 2 H -0.000003 -0.001212 0.000271 -0.000061 3 H 0.000000 -0.000418 0.001521 0.000067 4 C 0.002596 0.002651 0.000017 -0.000076 5 H 0.000067 -0.000049 0.000000 0.000000 6 H -0.000061 0.000196 0.000008 -0.000003 7 C -0.051928 0.000171 -0.000003 0.000002 8 H -0.001078 0.000108 0.000000 -0.000003 9 C 0.000002 0.541371 -0.054292 -0.051928 10 H -0.000003 -0.038142 0.001924 -0.001078 11 C 0.394706 -0.000001 0.000000 0.000000 12 H -0.018839 0.000000 0.000000 0.000000 13 H 0.464413 0.000000 0.000000 0.000000 14 C 0.000000 5.206050 0.400285 0.394706 15 H 0.000000 0.400285 0.462818 -0.018839 16 H 0.000000 0.394706 -0.018839 0.464413 Mulliken charges: 1 1 C -0.455347 2 H 0.236024 3 H 0.226979 4 C -0.455347 5 H 0.226979 6 H 0.236024 7 C -0.230333 8 H 0.228242 9 C -0.230333 10 H 0.228242 11 C -0.423438 12 H 0.207670 13 H 0.210204 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007656 4 C 0.007656 7 C -0.002091 9 C -0.002091 11 C -0.005565 14 C -0.005565 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2567 Z= 0.0000 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5672 YY= -36.5016 ZZ= -42.0441 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4705 YY= 2.5360 ZZ= -3.0065 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0135 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.4028 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.8339 YYZ= 0.0000 XYZ= 3.8855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6958 YYYY= -156.0354 ZZZZ= -69.1755 XXXY= 0.0000 XXXZ= -3.0504 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2159 ZZZY= 0.0000 XXYY= -167.2946 XXZZ= -188.5617 YYZZ= -40.6789 XXYZ= 0.0000 YYXZ= -5.0572 ZZXY= 0.0000 N-N= 2.151012858219D+02 E-N=-9.682573668299D+02 KE= 2.311354237002D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015279986 -0.019692934 0.016045712 2 1 0.003558213 0.006896075 -0.007722939 3 1 -0.009102390 -0.000511557 -0.004022711 4 6 0.022969120 -0.008590230 -0.016654741 5 1 -0.002093311 0.008790171 0.004200988 6 1 -0.005391513 -0.005540455 0.007752129 7 6 0.008204773 0.049743933 0.036363428 8 1 -0.000671831 0.000016137 -0.000102076 9 6 -0.045899100 -0.021870994 -0.035763204 10 1 -0.000210005 0.000635967 0.000116071 11 6 -0.019482075 -0.040472556 -0.030923430 12 1 0.003136096 0.003616693 0.002330607 13 1 0.002074520 0.004126528 0.003407315 14 6 0.033622096 0.030016689 0.030698354 15 1 -0.002587076 -0.004022603 -0.002339424 16 1 -0.003407504 -0.003140866 -0.003386078 ------------------------------------------------------------------- Cartesian Forces: Max 0.049743933 RMS 0.018254651 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 0.042989252 RMS 0.009867328 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=-2.10546384D-02 EMin= 2.36824033D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251288 RMS(Int)= 0.00456084 Iteration 2 RMS(Cart)= 0.00828419 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R2 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R3 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R4 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R5 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R6 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R7 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R8 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R9 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R10 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R11 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R12 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R13 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R14 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R15 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 A1 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A2 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A3 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A4 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A5 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A6 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A7 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A8 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A9 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A10 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A11 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A12 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A13 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A14 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A15 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A16 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A17 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A18 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A19 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A20 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A21 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A22 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A23 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D2 3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D3 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D4 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D5 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D6 -3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D7 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D8 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D9 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D10 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D11 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D12 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D13 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D14 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D15 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D16 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D17 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D18 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D19 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D20 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D21 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D22 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D23 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D24 -3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D25 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D26 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D27 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D28 3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D29 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.400679 0.001800 NO RMS Displacement 0.147551 0.001200 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615168 0.620180 0.020100 2 1 0 -1.191082 1.201268 -0.791625 3 1 0 -2.693361 0.697638 -0.037192 4 6 0 -1.135880 1.239248 1.371594 5 1 0 -1.524439 2.246372 1.452242 6 1 0 -1.550492 0.651154 2.183168 7 6 0 0.379362 1.361219 1.532612 8 1 0 0.999360 0.630198 1.058021 9 6 0 -1.291423 -0.861622 -0.170202 10 1 0 -0.401299 -1.247256 0.280342 11 6 0 0.953442 2.324665 2.218457 12 1 0 0.367635 3.082764 2.701267 13 1 0 2.020719 2.380618 2.312686 14 6 0 -2.058462 -1.682386 -0.852974 15 1 0 -2.964632 -1.337250 -1.312026 16 1 0 -1.801396 -2.717619 -0.968292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084624 0.000000 3 H 1.082488 1.754894 0.000000 4 C 1.561889 2.164256 2.168816 0.000000 5 H 2.168816 2.497661 2.446092 1.082488 0.000000 6 H 2.164256 3.046506 2.497661 1.084625 1.754894 7 C 2.610552 2.809619 3.513723 1.528648 2.101051 8 H 2.813030 2.923243 3.852302 2.242436 3.022745 9 C 1.528648 2.156792 2.101051 2.610552 3.513723 10 H 2.242436 2.787138 3.022745 2.813030 3.852302 11 C 3.786265 3.862849 4.586321 2.502115 2.594824 12 H 4.145418 4.262620 4.749493 2.725279 2.416518 13 H 4.644865 4.619879 5.529638 3.486044 3.650552 14 C 2.502115 3.011905 2.594824 3.786265 4.586321 15 H 2.725279 3.140122 2.416518 4.145418 4.749493 16 H 3.486044 3.970059 3.650552 4.644865 5.529638 6 7 8 9 10 6 H 0.000000 7 C 2.156792 0.000000 8 H 2.787138 1.069591 0.000000 9 C 2.809619 3.260694 2.996957 0.000000 10 H 2.923243 2.996957 2.468089 1.069591 0.000000 11 C 3.011905 1.314602 2.054248 4.571383 4.283717 12 H 3.140122 2.080772 3.019009 5.153251 5.020081 13 H 3.970059 2.083685 2.383553 5.258055 4.812282 14 C 3.862849 4.571383 4.283717 1.314602 2.054248 15 H 4.262619 5.153251 5.020081 2.080772 3.019009 16 H 4.619879 5.258055 4.812282 2.083685 2.383553 11 12 13 14 15 11 C 0.000000 12 H 1.072842 0.000000 13 H 1.072888 1.837577 0.000000 14 C 5.878921 6.420688 6.570322 0.000000 15 H 6.420688 6.837182 7.198250 1.072842 0.000000 16 H 6.570322 7.198250 7.166966 1.072888 1.837577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694523 0.701025 0.357088 2 1 0 0.527961 0.695132 1.428830 3 1 0 1.218758 1.613196 0.102327 4 6 0 -0.694523 0.701025 -0.357088 5 1 0 -1.218758 1.613196 -0.102327 6 1 0 -0.527961 0.695133 -1.428830 7 6 0 -1.629971 -0.442640 0.035000 8 1 0 -1.195561 -1.381783 0.305779 9 6 0 1.629971 -0.442640 -0.035000 10 1 0 1.195561 -1.381783 -0.305779 11 6 0 -2.938800 -0.322639 0.062333 12 1 0 -3.413154 0.605220 -0.192730 13 1 0 -3.567180 -1.146246 0.341435 14 6 0 2.938800 -0.322639 -0.062333 15 1 0 3.413154 0.605220 0.192730 16 1 0 3.567180 -1.146246 -0.341435 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528767 1.4606259 1.3635788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0302418492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_gauche_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001714 0.000000 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722389. 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) = -231.685714802 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004753876 -0.003508926 0.004055371 2 1 0.000731691 -0.000494321 -0.001101866 3 1 -0.000947320 0.005984641 -0.000168134 4 6 0.004662808 -0.003454208 -0.004205316 5 1 -0.005994949 -0.000851210 0.000278680 6 1 0.000709474 -0.000571335 0.001078917 7 6 -0.007502060 -0.001695605 -0.003103050 8 1 0.000137316 -0.005543147 -0.002225804 9 6 -0.000511783 0.007621399 0.003230664 10 1 0.005385019 0.001459684 0.002137860 11 6 -0.000115550 -0.000713614 -0.001317303 12 1 0.001884759 0.002553433 0.001539411 13 1 -0.000231743 0.001688506 0.001662258 14 6 0.000675476 0.000299589 0.001308379 15 1 -0.001920799 -0.002526779 -0.001538844 16 1 -0.001716214 -0.000248107 -0.001631224 ------------------------------------------------------------------- Cartesian Forces: Max 0.007621399 RMS 0.002992670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010827470 RMS 0.003501911 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= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1763D+00 Trust test= 6.63D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01219 0.01221 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03706 Eigenvalues --- 0.03932 0.05271 0.05317 0.09606 0.09707 Eigenvalues --- 0.13027 0.13363 0.14892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.20805 0.22000 Eigenvalues --- 0.22056 0.25563 0.27973 0.28519 0.31503 Eigenvalues --- 0.36278 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37979 Eigenvalues --- 0.53930 0.55214 RFO step: Lambda=-3.06057880D-03 EMin= 2.35590888D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146969 RMS(Int)= 0.00244911 Iteration 2 RMS(Cart)= 0.00336227 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R2 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R3 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R4 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R5 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R6 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R7 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R8 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R9 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R10 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R11 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R12 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R13 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R14 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R15 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 A1 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A2 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A3 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A4 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A5 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A6 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A7 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A8 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A9 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A10 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A11 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A12 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A13 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A14 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A15 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A16 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A17 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A18 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A19 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A20 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A21 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A22 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A23 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D2 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D3 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D4 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D5 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D6 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D7 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D8 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D9 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D10 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D11 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D12 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D13 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D14 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D15 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D16 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D17 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D18 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D19 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D20 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D21 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D22 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D23 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D24 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D25 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 D26 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D27 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D28 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D29 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.233173 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623341 0.658542 0.013804 2 1 0 -1.177286 1.255338 -0.778445 3 1 0 -2.701591 0.758748 -0.065099 4 6 0 -1.174816 1.235720 1.378640 5 1 0 -1.584692 2.235902 1.481239 6 1 0 -1.598412 0.622317 2.170531 7 6 0 0.331422 1.314322 1.544053 8 1 0 0.907793 0.511155 1.121169 9 6 0 -1.260865 -0.801873 -0.181366 10 1 0 -0.315609 -1.123866 0.217288 11 6 0 0.952753 2.282613 2.175936 12 1 0 0.420964 3.109603 2.610432 13 1 0 2.020164 2.288729 2.287823 14 6 0 -2.017590 -1.670047 -0.811093 15 1 0 -2.972803 -1.397479 -1.221910 16 1 0 -1.713205 -2.690531 -0.944824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.085767 1.754699 0.000000 4 C 1.548253 2.157175 2.154745 0.000000 5 H 2.154745 2.496730 2.412594 1.085767 0.000000 6 H 2.157175 3.045410 2.496730 1.087560 1.754699 7 C 2.567647 2.770140 3.478103 1.517331 2.127146 8 H 2.766698 2.917173 3.807386 2.220033 3.052357 9 C 1.517331 2.143736 2.127146 2.567647 3.478103 10 H 2.220033 2.719297 3.052357 2.766698 3.807386 11 C 3.734794 3.784274 4.549575 2.501643 2.631238 12 H 4.114530 4.180572 4.736594 2.752319 2.461927 13 H 4.593887 4.549020 5.492909 3.484729 3.694368 14 C 2.501643 3.043855 2.631238 3.734794 4.549575 15 H 2.752319 3.233880 2.461927 4.114530 4.736594 16 H 3.484729 3.985571 3.694368 4.593887 5.492909 6 7 8 9 10 6 H 0.000000 7 C 2.143736 0.000000 8 H 2.719297 1.075226 0.000000 9 C 2.770140 3.160812 2.850213 0.000000 10 H 2.917173 2.850214 2.233161 1.075226 0.000000 11 C 3.043855 1.312599 2.062188 4.468896 4.129061 12 H 3.233880 2.090027 3.034277 5.091397 4.918529 13 H 3.985571 2.086746 2.399629 5.139442 4.624798 14 C 3.784274 4.468896 4.129061 1.312599 2.062188 15 H 4.180572 5.091397 4.918529 2.090027 3.034277 16 H 4.549020 5.139442 4.624798 2.086746 2.399629 11 12 13 14 15 11 C 0.000000 12 H 1.074940 0.000000 13 H 1.073276 1.826294 0.000000 14 C 5.776574 6.363838 6.448150 0.000000 15 H 6.363838 6.820431 7.129942 1.074940 0.000000 16 H 6.448150 7.129942 7.012922 1.073276 1.826294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676714 0.727036 0.375939 2 1 0 0.479227 0.713068 1.445327 3 1 0 1.197090 1.652499 0.148751 4 6 0 -0.676714 0.727036 -0.375939 5 1 0 -1.197090 1.652499 -0.148751 6 1 0 -0.479227 0.713068 -1.445327 7 6 0 -1.580384 -0.435116 -0.008410 8 1 0 -1.103121 -1.381414 0.172844 9 6 0 1.580384 -0.435116 0.008410 10 1 0 1.103121 -1.381414 -0.172844 11 6 0 -2.887100 -0.350915 0.082790 12 1 0 -3.409187 0.573851 -0.083736 13 1 0 -3.491290 -1.204033 0.325823 14 6 0 2.887100 -0.350915 -0.082790 15 1 0 3.409187 0.573851 0.083736 16 1 0 3.491290 -1.204033 -0.325823 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639239 1.5181858 1.4080438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4725154714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_gauche_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000388 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722527. 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) = -231.688160916 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239695 -0.000511194 -0.000469501 2 1 0.000252430 -0.000685249 0.000566514 3 1 0.001024878 0.001094718 -0.001367970 4 6 0.000568531 -0.000086441 0.000456620 5 1 -0.000718259 -0.001321446 0.001363088 6 1 0.000717320 -0.000031823 -0.000581955 7 6 -0.004093412 -0.003531567 -0.002689567 8 1 -0.000347246 -0.000672181 0.000686808 9 6 0.002232837 0.004907351 0.002719202 10 1 0.000526761 0.000539438 -0.000689665 11 6 0.002446244 0.003749641 0.001500703 12 1 0.000432682 0.000104744 0.000090871 13 1 0.000080476 0.000534922 0.000034344 14 6 -0.002899118 -0.003414761 -0.001493496 15 1 0.000024684 -0.000442944 -0.000098149 16 1 -0.000488503 -0.000233207 -0.000027849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907351 RMS 0.001655995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421522 RMS 0.001123009 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.12D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0857D+00 Trust test= 1.15D+00 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00262 0.01240 0.01266 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03849 Eigenvalues --- 0.04049 0.05311 0.05368 0.09353 0.09620 Eigenvalues --- 0.12878 0.13490 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16136 0.20586 0.22000 Eigenvalues --- 0.22009 0.24735 0.27621 0.28519 0.31707 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.38519 Eigenvalues --- 0.53930 0.55325 RFO step: Lambda=-1.80248612D-03 EMin= 1.83996825D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146349 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618756 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R2 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R3 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R4 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R5 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R6 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R7 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R8 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R9 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R10 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R11 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R12 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R13 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R14 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R15 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 A1 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A2 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A3 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A4 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A5 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A6 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A7 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A8 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A9 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A10 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A11 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A12 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91322 A13 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A14 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A15 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A16 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A17 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A18 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A19 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A20 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A21 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A22 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A23 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D2 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D3 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D4 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D5 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D6 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D7 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D8 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D9 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D10 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D11 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D12 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D13 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D14 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D15 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D16 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D17 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D18 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D19 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D20 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D21 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D22 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D23 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D24 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D25 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D26 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D27 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D28 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D29 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.286632 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553661 0.677303 -0.012354 2 1 0 -1.025926 1.280833 -0.746390 3 1 0 -2.615213 0.844882 -0.162015 4 6 0 -1.171810 1.163211 1.403640 5 1 0 -1.639746 2.126605 1.577657 6 1 0 -1.579126 0.470638 2.135759 7 6 0 0.321560 1.288481 1.599515 8 1 0 0.915794 0.455572 1.264393 9 6 0 -1.240191 -0.784027 -0.237000 10 1 0 -0.263080 -1.113041 0.073100 11 6 0 0.919990 2.329715 2.144419 12 1 0 0.373923 3.191627 2.483672 13 1 0 1.985216 2.370129 2.271161 14 6 0 -2.071561 -1.653014 -0.778194 15 1 0 -3.062378 -1.378483 -1.092975 16 1 0 -1.800909 -2.681238 -0.926209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086997 0.000000 3 H 1.085069 1.748537 0.000000 4 C 1.544977 2.158181 2.153142 0.000000 5 H 2.153142 2.548196 2.370825 1.085069 0.000000 6 H 2.158181 3.044541 2.548196 1.086997 1.748537 7 C 2.547177 2.705374 3.453173 1.511362 2.132991 8 H 2.788809 2.914546 3.828082 2.208672 3.069409 9 C 1.511362 2.137529 2.132991 2.547177 3.453173 10 H 2.208672 2.642750 3.069409 2.788809 3.828082 11 C 3.674381 3.639164 4.474598 2.507012 2.629585 12 H 4.033305 4.005498 4.630530 2.769518 2.451529 13 H 4.539135 4.399904 5.423161 3.489421 3.698730 14 C 2.507012 3.114774 2.629585 3.674381 4.474598 15 H 2.769518 3.367376 2.451529 4.033305 4.630530 16 H 3.489421 4.041155 3.698730 4.539135 5.423161 6 7 8 9 10 6 H 0.000000 7 C 2.137529 0.000000 8 H 2.642750 1.076642 0.000000 9 C 2.705374 3.179173 2.905005 0.000000 10 H 2.914546 2.905005 2.295533 1.076642 0.000000 11 C 3.114774 1.318790 2.070477 4.475815 4.188387 12 H 3.367376 2.099152 3.044054 5.080673 4.974615 13 H 4.041155 2.094952 2.413043 5.161669 4.692418 14 C 3.639164 4.475815 4.188387 1.318790 2.070477 15 H 4.005498 5.080673 4.974615 2.099152 3.044054 16 H 4.399904 5.161669 4.692418 2.094952 2.413043 11 12 13 14 15 11 C 0.000000 12 H 1.075255 0.000000 13 H 1.073501 1.821067 0.000000 14 C 5.775221 6.331722 6.476240 0.000000 15 H 6.331722 6.744366 7.130759 1.075255 0.000000 16 H 6.476240 7.130759 7.076314 1.073501 1.821067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641412 0.681394 0.430498 2 1 0 0.362596 0.606506 1.478456 3 1 0 1.146896 1.632582 0.299718 4 6 0 -0.641412 0.681394 -0.430498 5 1 0 -1.146896 1.632582 -0.299718 6 1 0 -0.362596 0.606506 -1.478456 7 6 0 -1.587788 -0.442278 -0.075605 8 1 0 -1.147472 -1.419495 0.026011 9 6 0 1.587788 -0.442278 0.075605 10 1 0 1.147472 -1.419495 -0.026011 11 6 0 -2.885560 -0.297412 0.108808 12 1 0 -3.372037 0.658375 0.031444 13 1 0 -3.520664 -1.128194 0.351395 14 6 0 2.885560 -0.297412 -0.108808 15 1 0 3.372036 0.658375 -0.031444 16 1 0 3.520664 -1.128194 -0.351395 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442763 1.5158499 1.4225591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7058254250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_gauche_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002867 0.000000 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722669. 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) = -231.689752698 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001779869 -0.000466921 -0.002819454 2 1 0.000644673 0.000131434 0.000943346 3 1 0.000224088 -0.000987811 -0.001039953 4 6 -0.000016746 0.001795419 0.002848067 5 1 0.001031324 0.000059503 0.001019963 6 1 0.000043689 -0.000640445 -0.000954307 7 6 0.001534777 0.002862852 0.001244483 8 1 -0.000167581 0.000141087 0.001464481 9 6 -0.002312988 -0.002287399 -0.001232098 10 1 -0.000214088 0.000141136 -0.001458403 11 6 -0.000809736 -0.001338542 -0.002072983 12 1 -0.000603748 -0.000947599 -0.000004653 13 1 0.000053037 -0.000560387 -0.000368563 14 6 0.001085165 0.001134872 0.002068604 15 1 0.000729182 0.000854849 0.000002653 16 1 0.000558821 0.000107952 0.000358818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862852 RMS 0.001250304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875505 RMS 0.000934295 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 Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527466D-03 EMin= 9.22290539D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776472 RMS(Int)= 0.02584386 Iteration 2 RMS(Cart)= 0.03861271 RMS(Int)= 0.00068192 Iteration 3 RMS(Cart)= 0.00104136 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R2 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R3 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R4 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R5 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R6 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R7 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R8 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R9 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R10 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R11 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R12 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R13 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R14 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R15 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 A1 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A2 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A3 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A4 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A5 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A6 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A7 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A8 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A9 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A10 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A11 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A12 1.91322 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A13 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A14 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A15 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A16 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A17 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A18 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A19 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A20 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A21 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A22 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A23 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D2 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D3 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D4 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D5 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D6 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D7 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D8 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D9 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D10 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D11 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D12 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D13 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D14 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D15 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D16 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D17 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D18 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D19 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D20 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D21 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D22 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D23 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D24 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D25 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D26 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D27 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D28 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D29 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.537495 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519575 0.722458 -0.037282 2 1 0 -0.948788 1.366690 -0.702142 3 1 0 -2.569952 0.907127 -0.239807 4 6 0 -1.204483 1.117011 1.428546 5 1 0 -1.684396 2.063909 1.655439 6 1 0 -1.639527 0.372405 2.091244 7 6 0 0.273921 1.223565 1.690691 8 1 0 0.838315 0.317098 1.548403 9 6 0 -1.193959 -0.718069 -0.328154 10 1 0 -0.159238 -0.994062 -0.211330 11 6 0 0.899081 2.314795 2.075097 12 1 0 0.384256 3.245255 2.233819 13 1 0 1.957993 2.333299 2.252721 14 6 0 -2.061993 -1.629708 -0.708692 15 1 0 -3.105476 -1.407884 -0.842600 16 1 0 -1.773293 -2.644698 -0.907775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087598 0.000000 3 H 1.085547 1.747319 0.000000 4 C 1.550357 2.160451 2.166093 0.000000 5 H 2.166093 2.566207 2.390463 1.085547 0.000000 6 H 2.160451 3.044458 2.566207 1.087598 1.747319 7 C 2.540399 2.690939 3.451749 1.505241 2.131297 8 H 2.870255 3.059467 3.893857 2.197101 3.070322 9 C 1.505241 2.132181 2.131297 2.540399 3.451749 10 H 2.197101 2.537210 3.070322 2.870255 3.893857 11 C 3.584352 3.467936 4.401648 2.505533 2.629336 12 H 3.891912 3.731740 4.506996 2.775244 2.451413 13 H 4.464571 4.256162 5.361804 3.487101 3.700853 14 C 2.505533 3.196509 2.629336 3.584352 4.401648 15 H 2.775244 3.517001 2.451413 3.891912 4.506996 16 H 3.487101 4.100406 3.700853 4.464571 5.361804 6 7 8 9 10 6 H 0.000000 7 C 2.132181 0.000000 8 H 2.537210 1.077251 0.000000 9 C 2.690939 3.162333 2.953503 0.000000 10 H 3.059467 2.953503 2.410584 1.077251 0.000000 11 C 3.196509 1.315058 2.066856 4.399398 4.158885 12 H 3.517001 2.096281 3.041393 4.976184 4.924018 13 H 4.100406 2.093678 2.411391 5.089849 4.650327 14 C 3.467936 4.399398 4.158885 1.315058 2.066856 15 H 3.731740 4.976184 4.924018 2.096281 3.041393 16 H 4.256162 5.089849 4.650327 2.093678 2.411391 11 12 13 14 15 11 C 0.000000 12 H 1.075171 0.000000 13 H 1.073865 1.818974 0.000000 14 C 5.663616 6.197401 6.374612 0.000000 15 H 6.197401 6.579840 7.015425 1.075171 0.000000 16 H 6.374612 7.015425 6.977942 1.073865 1.818974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607608 0.678983 0.481367 2 1 0 0.243314 0.594565 1.502658 3 1 0 1.124298 1.630669 0.405626 4 6 0 -0.607608 0.678983 -0.481367 5 1 0 -1.124298 1.630669 -0.405626 6 1 0 -0.243314 0.594565 -1.502658 7 6 0 -1.569185 -0.442935 -0.194278 8 1 0 -1.168089 -1.437423 -0.297149 9 6 0 1.569185 -0.442935 0.194278 10 1 0 1.168089 -1.437423 0.297149 11 6 0 -2.827460 -0.291892 0.156877 12 1 0 -3.278664 0.677218 0.271916 13 1 0 -3.471811 -1.129970 0.345615 14 6 0 2.827460 -0.291892 -0.156877 15 1 0 3.278664 0.677218 -0.271916 16 1 0 3.471811 -1.129970 -0.345615 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742268 1.5611886 1.4744198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5549617221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_gauche_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002216 0.000000 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722669. 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) = -231.690939090 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002491810 0.002645337 -0.003338124 2 1 0.000052536 -0.000298345 0.001437191 3 1 0.000112216 -0.001178983 0.000860841 4 6 -0.003189696 0.001555827 0.003428597 5 1 0.001142190 0.000251419 -0.000880816 6 1 0.000270996 0.000059106 -0.001442344 7 6 0.002571756 -0.003336294 0.000446031 8 1 -0.000015869 0.000702947 0.000472285 9 6 0.003933161 -0.001473736 -0.000549615 10 1 -0.000686354 -0.000183692 -0.000461102 11 6 0.000789405 0.003074408 0.000433720 12 1 -0.000923878 -0.000736768 -0.000061439 13 1 -0.000145165 -0.000932939 -0.000625660 14 6 -0.002716782 -0.001649215 -0.000403032 15 1 0.000435072 0.001098213 0.000069226 16 1 0.000862221 0.000402714 0.000614241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933161 RMS 0.001584540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264492 RMS 0.000815190 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= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 8.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00441 0.01253 0.01319 Eigenvalues --- 0.02666 0.02681 0.02681 0.02719 0.03948 Eigenvalues --- 0.04153 0.05315 0.05480 0.09175 0.09554 Eigenvalues --- 0.12760 0.13426 0.15496 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21488 0.21953 Eigenvalues --- 0.22000 0.24312 0.27969 0.28519 0.32126 Eigenvalues --- 0.37065 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37274 0.38465 Eigenvalues --- 0.53930 0.64409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17880644D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930922 RMS(Int)= 0.00492629 Iteration 2 RMS(Cart)= 0.00967410 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004152 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R2 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R3 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R4 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R5 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R6 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R7 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R8 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R9 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R10 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R11 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R12 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R13 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R14 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R15 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 A1 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A2 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A3 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A4 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A5 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A6 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A7 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A8 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A9 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A10 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A11 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A12 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A13 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A14 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A15 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A16 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A17 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A18 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A19 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A20 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A21 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A22 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A23 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D2 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D3 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D4 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D5 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D6 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D7 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D8 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D9 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D10 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D11 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D12 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D13 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D14 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D15 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D16 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D17 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D18 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D19 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D20 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D21 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D22 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D23 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D24 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D25 0.00015 0.00018 0.00206 0.00038 0.00244 0.00259 D26 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D27 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D28 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D29 0.00015 0.00018 0.00206 0.00038 0.00244 0.00259 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.343972 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526123 0.765051 -0.049184 2 1 0 -0.962012 1.453855 -0.671959 3 1 0 -2.579423 0.923696 -0.257488 4 6 0 -1.246871 1.110605 1.441227 5 1 0 -1.702644 2.067837 1.673562 6 1 0 -1.727345 0.359956 2.062671 7 6 0 0.226864 1.163714 1.753526 8 1 0 0.744435 0.219827 1.730426 9 6 0 -1.151817 -0.654585 -0.390910 10 1 0 -0.097486 -0.873034 -0.392841 11 6 0 0.900270 2.260518 2.023719 12 1 0 0.428019 3.225678 2.059318 13 1 0 1.955551 2.245562 2.220805 14 6 0 -2.008701 -1.615717 -0.658182 15 1 0 -3.070355 -1.446637 -0.669355 16 1 0 -1.689478 -2.617131 -0.877155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.085358 1.751820 0.000000 4 C 1.555221 2.159751 2.167086 0.000000 5 H 2.167086 2.535149 2.409721 1.085358 0.000000 6 H 2.159751 3.043116 2.535149 1.086518 1.751820 7 C 2.545910 2.716723 3.460785 1.507398 2.132330 8 H 2.935935 3.194721 3.936403 2.200551 3.067014 9 C 1.507398 2.135541 2.132330 2.545910 3.460785 10 H 2.200551 2.497944 3.067014 2.935935 3.936403 11 C 3.524306 3.374238 4.370271 2.504359 2.633419 12 H 3.784063 3.539974 4.439755 2.767820 2.455428 13 H 4.412121 4.184144 5.334347 3.485882 3.703167 14 C 2.504359 3.243149 2.633419 3.524306 4.370271 15 H 2.767820 3.585802 2.455428 3.784063 4.439755 16 H 3.485882 4.140561 3.703167 4.412121 5.334347 6 7 8 9 10 6 H 0.000000 7 C 2.135541 0.000000 8 H 2.497944 1.076726 0.000000 9 C 2.716723 3.131386 2.976648 0.000000 10 H 3.194721 2.976648 2.532081 1.076726 0.000000 11 C 3.243149 1.315088 2.067541 4.305731 4.080983 12 H 3.585802 2.094198 3.040301 4.853446 4.805067 13 H 4.140561 2.092152 2.410576 4.988752 4.557603 14 C 3.374238 4.305731 4.080983 1.315088 2.067541 15 H 3.539974 4.853446 4.805067 2.094198 3.040301 16 H 4.184144 4.988752 4.557603 2.092152 2.410576 11 12 13 14 15 11 C 0.000000 12 H 1.075092 0.000000 13 H 1.073631 1.822103 0.000000 14 C 5.538944 6.063127 6.238055 0.000000 15 H 6.063127 6.443198 6.873506 1.075092 0.000000 16 H 6.238055 6.873506 6.821245 1.073631 1.822103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591088 0.709502 0.505265 2 1 0 0.182285 0.657488 1.510600 3 1 0 1.129487 1.647993 0.419461 4 6 0 -0.591088 0.709502 -0.505265 5 1 0 -1.129487 1.647993 -0.419461 6 1 0 -0.182285 0.657488 -1.510600 7 6 0 -1.540300 -0.439793 -0.280842 8 1 0 -1.155672 -1.417358 -0.516992 9 6 0 1.540300 -0.439793 0.280842 10 1 0 1.155672 -1.417358 0.516993 11 6 0 -2.762958 -0.325689 0.189844 12 1 0 -3.191525 0.628245 0.439167 13 1 0 -3.392683 -1.180491 0.349351 14 6 0 2.762958 -0.325689 -0.189844 15 1 0 3.191525 0.628245 -0.439167 16 1 0 3.392683 -1.180491 -0.349351 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732324 1.6166172 1.5273458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1119620745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_gauche_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000637 0.000000 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722779. 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) = -231.691356626 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001052907 0.002075024 -0.001852604 2 1 -0.000356585 -0.000265356 0.000755265 3 1 0.000169770 -0.000701124 0.000773275 4 6 -0.002253775 0.000370090 0.001905258 5 1 0.000704030 0.000054995 -0.000787189 6 1 0.000133713 0.000430158 -0.000751716 7 6 0.001345091 -0.003124624 -0.001181555 8 1 -0.000147959 0.000344096 0.000224135 9 6 0.003405156 -0.000387926 0.001105912 10 1 -0.000376876 0.000043990 -0.000215773 11 6 0.000556577 0.002425847 0.000207653 12 1 -0.000427039 -0.000355586 0.000058219 13 1 -0.000162411 -0.000480889 0.000112683 14 6 -0.002160306 -0.001239975 -0.000182123 15 1 0.000213689 0.000513345 -0.000054815 16 1 0.000409834 0.000297933 -0.000116624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003405156 RMS 0.001131226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520417 RMS 0.000545387 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 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6506D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68208321D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38419 -0.70260 0.31841 Iteration 1 RMS(Cart)= 0.04098049 RMS(Int)= 0.00052543 Iteration 2 RMS(Cart)= 0.00077377 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R2 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R3 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R4 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R5 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R6 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R7 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R8 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R9 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R10 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R11 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R12 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R13 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R14 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R15 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 A1 1.87673 0.00023 0.00433 0.00321 0.00753 1.88426 A2 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A3 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A4 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A5 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A6 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A7 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A8 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A9 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A10 1.87673 0.00023 0.00433 0.00321 0.00753 1.88426 A11 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A12 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A13 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A14 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A15 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A16 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A17 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A18 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A19 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A20 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A21 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A22 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A23 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D2 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D3 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D4 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D5 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D6 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D7 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D8 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D9 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D10 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D11 -2.26143 -0.00017 0.01978 -0.00544 0.01434 -2.24708 D12 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D13 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D14 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D15 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D16 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D17 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D18 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D19 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D20 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D21 -2.26143 -0.00017 0.01978 -0.00544 0.01434 -2.24708 D22 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D23 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D24 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D25 0.00259 -0.00006 -0.00155 0.00323 0.00168 0.00427 D26 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D27 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D28 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D29 0.00259 -0.00006 -0.00155 0.00323 0.00168 0.00427 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.112840 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551790 0.771752 -0.046273 2 1 0 -1.021724 1.476860 -0.678121 3 1 0 -2.613846 0.888660 -0.232460 4 6 0 -1.260853 1.133221 1.438948 5 1 0 -1.679745 2.111394 1.648717 6 1 0 -1.766694 0.410201 2.070410 7 6 0 0.217617 1.145616 1.749020 8 1 0 0.710666 0.189820 1.746144 9 6 0 -1.137131 -0.640508 -0.386491 10 1 0 -0.079012 -0.831717 -0.408315 11 6 0 0.912478 2.231898 2.014229 12 1 0 0.455189 3.204095 2.043070 13 1 0 1.964204 2.193709 2.225474 14 6 0 -1.977571 -1.619142 -0.649382 15 1 0 -3.041432 -1.466532 -0.654000 16 1 0 -1.637472 -2.610134 -0.882791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085070 0.000000 3 H 1.084572 1.754834 0.000000 4 C 1.556016 2.158066 2.164257 0.000000 5 H 2.164257 2.499960 2.430319 1.084572 0.000000 6 H 2.158066 3.040915 2.499960 1.085070 1.754834 7 C 2.548264 2.745306 3.465469 1.510685 2.131378 8 H 2.944505 3.245721 3.931365 2.207093 3.068551 9 C 1.510685 2.140471 2.131378 2.548264 3.465469 10 H 2.207093 2.508193 3.068551 2.944505 3.931365 11 C 3.528500 3.399996 4.391681 2.502280 2.620638 12 H 3.782805 3.545348 4.467466 2.756498 2.430526 13 H 4.420974 4.226170 5.357531 3.484860 3.690230 14 C 2.502280 3.240324 2.620638 3.528500 4.391681 15 H 2.756498 3.569784 2.430526 3.782805 4.467466 16 H 3.484860 4.138182 3.690230 4.420974 5.357531 6 7 8 9 10 6 H 0.000000 7 C 2.140471 0.000000 8 H 2.508193 1.075478 0.000000 9 C 2.745306 3.096125 2.941416 0.000000 10 H 3.245721 2.941416 2.511736 1.075478 0.000000 11 C 3.240324 1.316502 2.069464 4.267912 4.029579 12 H 3.569784 2.092903 3.039620 4.818633 4.752098 13 H 4.138182 2.091908 2.411782 4.947063 4.501642 14 C 3.399995 4.267912 4.029579 1.316502 2.069464 15 H 3.545348 4.818633 4.752098 2.092903 3.039620 16 H 4.226170 4.947063 4.501642 2.091908 2.411782 11 12 13 14 15 11 C 0.000000 12 H 1.074761 0.000000 13 H 1.073411 1.825179 0.000000 14 C 5.502520 6.035830 6.191949 0.000000 15 H 6.035830 6.427698 6.837042 1.074761 0.000000 16 H 6.191949 6.837042 6.760938 1.073411 1.825179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598757 0.735393 0.496776 2 1 0 0.202729 0.720329 1.506881 3 1 0 1.157373 1.656394 0.370272 4 6 0 -0.598757 0.735393 -0.496776 5 1 0 -1.157373 1.656394 -0.370272 6 1 0 -0.202729 0.720328 -1.506881 7 6 0 -1.521495 -0.441941 -0.285570 8 1 0 -1.127902 -1.406611 -0.552307 9 6 0 1.521495 -0.441941 0.285570 10 1 0 1.127902 -1.406611 0.552307 11 6 0 -2.744459 -0.351406 0.193323 12 1 0 -3.181215 0.594596 0.456832 13 1 0 -3.364273 -1.216981 0.330515 14 6 0 2.744459 -0.351406 -0.193323 15 1 0 3.181215 0.594596 -0.456832 16 1 0 3.364273 -1.216981 -0.330515 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579477 1.6388303 1.5389169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2394560137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_gauche_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000589 0.000000 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722779. 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) = -231.691506440 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004968 -0.000463799 0.000707241 2 1 0.000082422 -0.000151472 -0.000205118 3 1 -0.000032788 0.000088874 0.000015713 4 6 0.000430266 0.000141967 -0.000714170 5 1 -0.000094883 0.000005532 -0.000013680 6 1 0.000173155 -0.000037514 0.000201048 7 6 -0.000570789 -0.000039374 0.000724685 8 1 -0.000024826 -0.000221100 -0.000410316 9 6 -0.000144404 0.000568219 -0.000713294 10 1 0.000212539 0.000082297 0.000407324 11 6 -0.000273828 -0.000219906 0.000538710 12 1 0.000173870 0.000079057 -0.000313669 13 1 0.000067019 0.000135142 -0.000296320 14 6 0.000118954 0.000334427 -0.000536243 15 1 -0.000018209 -0.000194159 0.000311188 16 1 -0.000103467 -0.000108192 0.000296902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724685 RMS 0.000324404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567439 RMS 0.000201532 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 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0363D+00 6.8745D-01 Trust test= 1.10D+00 RLast= 2.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00274 0.01251 0.01526 Eigenvalues --- 0.02674 0.02681 0.02682 0.03177 0.04001 Eigenvalues --- 0.04265 0.05189 0.05359 0.09108 0.09507 Eigenvalues --- 0.12724 0.13443 0.14755 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.20101 0.21990 Eigenvalues --- 0.22000 0.24263 0.28042 0.28519 0.32445 Eigenvalues --- 0.36843 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37267 0.38545 Eigenvalues --- 0.53930 0.63778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.07286667D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76700 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002883 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R2 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R3 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R4 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R5 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R6 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R7 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R8 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R9 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R10 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R11 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R12 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R13 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R14 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R15 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 A1 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A2 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A3 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A4 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A5 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A6 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A7 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A8 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A9 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A10 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A11 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A12 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A13 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A14 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A15 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A16 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A17 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A18 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A19 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A20 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A21 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A22 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A23 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D2 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D3 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D4 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D5 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D6 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D7 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D8 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D9 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D10 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D11 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D12 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D13 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D14 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20689 D15 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D16 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20689 D17 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D18 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D19 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D20 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D21 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D22 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D23 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D24 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D25 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D26 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D27 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D28 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D29 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.054288 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561669 0.778528 -0.045793 2 1 0 -1.041345 1.490044 -0.678643 3 1 0 -2.625628 0.883559 -0.228520 4 6 0 -1.270232 1.140686 1.438775 5 1 0 -1.678400 2.124212 1.644944 6 1 0 -1.785032 0.425085 2.071537 7 6 0 0.206593 1.135502 1.752987 8 1 0 0.687714 0.173607 1.748996 9 6 0 -1.130772 -0.626945 -0.390384 10 1 0 -0.070293 -0.804980 -0.410940 11 6 0 0.915564 2.214273 2.010663 12 1 0 0.472414 3.193247 2.027920 13 1 0 1.968168 2.165090 2.215335 14 6 0 -1.959746 -1.616980 -0.646149 15 1 0 -3.025707 -1.480048 -0.639375 16 1 0 -1.608744 -2.605688 -0.873172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085123 0.000000 3 H 1.084634 1.755103 0.000000 4 C 1.555646 2.158217 2.164044 0.000000 5 H 2.164044 2.491398 2.438509 1.084634 0.000000 6 H 2.158217 3.041496 2.491398 1.085123 1.755103 7 C 2.547506 2.756062 3.465735 1.509890 2.131295 8 H 2.940564 3.258233 3.923371 2.205682 3.068254 9 C 1.509890 2.138395 2.131295 2.547506 3.465735 10 H 2.205682 2.506341 3.068254 2.940564 3.923371 11 C 3.525203 3.403876 4.395996 2.501470 2.621166 12 H 3.777386 3.538058 4.474824 2.756250 2.432181 13 H 4.415315 4.229417 5.358891 3.484205 3.691135 14 C 2.501470 3.240080 2.621166 3.525203 4.395996 15 H 2.756250 3.572210 2.432181 3.777386 4.474823 16 H 3.484205 4.139421 3.691135 4.415315 5.358891 6 7 8 9 10 6 H 0.000000 7 C 2.138395 0.000000 8 H 2.506341 1.075516 0.000000 9 C 2.756062 3.080390 2.919712 0.000000 10 H 3.258233 2.919712 2.489484 1.075516 0.000000 11 C 3.240080 1.316352 2.069952 4.245590 3.993991 12 H 3.572210 2.092979 3.040128 4.797110 4.714699 13 H 4.139421 2.092120 2.413097 4.918197 4.458022 14 C 3.403876 4.245590 3.993991 1.316352 2.069952 15 H 3.538058 4.797110 4.714699 2.092979 3.040128 16 H 4.229417 4.918197 4.458022 2.092120 2.413097 11 12 13 14 15 11 C 0.000000 12 H 1.074742 0.000000 13 H 1.073445 1.824695 0.000000 14 C 5.477642 6.017004 6.157975 0.000000 15 H 6.017004 6.418022 6.809934 1.074742 0.000000 16 H 6.157975 6.809934 6.715169 1.073445 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599815 0.746963 0.495208 2 1 0 0.206741 0.743527 1.506630 3 1 0 1.165227 1.662477 0.358926 4 6 0 -0.599815 0.746963 -0.495208 5 1 0 -1.165227 1.662477 -0.358926 6 1 0 -0.206741 0.743527 -1.506630 7 6 0 -1.511839 -0.439447 -0.294184 8 1 0 -1.108018 -1.398167 -0.567168 9 6 0 1.511839 -0.439447 0.294184 10 1 0 1.108018 -1.398167 0.567168 11 6 0 -2.731920 -0.364818 0.194300 12 1 0 -3.173546 0.573697 0.475771 13 1 0 -3.340983 -1.237719 0.333478 14 6 0 2.731920 -0.364818 -0.194300 15 1 0 3.173546 0.573697 -0.475771 16 1 0 3.340983 -1.237719 -0.333478 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9875992 1.6529634 1.5487100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4291519677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_gauche_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691524676 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043132 -0.000061565 0.000200331 2 1 0.000059923 0.000030783 -0.000069207 3 1 0.000037982 0.000156668 -0.000003978 4 6 0.000067358 -0.000020137 -0.000202089 5 1 -0.000138564 -0.000082293 0.000005580 6 1 -0.000010458 -0.000067360 0.000068420 7 6 -0.000064891 0.000125047 -0.000210154 8 1 -0.000045574 -0.000122913 0.000194528 9 6 -0.000134212 0.000022180 0.000213323 10 1 0.000100151 0.000082557 -0.000195398 11 6 0.000157590 0.000056764 -0.000244403 12 1 -0.000004773 0.000012107 0.000135706 13 1 -0.000028193 0.000010783 0.000099601 14 6 -0.000003090 -0.000171008 0.000241942 15 1 -0.000015765 0.000003080 -0.000135380 16 1 -0.000020613 0.000025306 -0.000098823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244403 RMS 0.000114992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000178962 RMS 0.000077204 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 6 7 8 DE= -1.82D-05 DEPred=-3.08D-05 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4002D-01 Trust test= 5.92D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00237 0.00327 0.01252 0.01653 Eigenvalues --- 0.02674 0.02681 0.02681 0.04000 0.04059 Eigenvalues --- 0.04487 0.05295 0.05358 0.09112 0.09557 Eigenvalues --- 0.12725 0.13284 0.14771 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16129 0.20192 0.21991 Eigenvalues --- 0.22000 0.24298 0.28176 0.28519 0.31765 Eigenvalues --- 0.36861 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37270 0.38361 Eigenvalues --- 0.53930 0.63389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58662970D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82459 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535253 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016358 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R2 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R3 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R4 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R5 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R6 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R7 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R8 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R9 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R10 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R11 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R12 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R13 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R14 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R15 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 A1 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A2 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A3 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A4 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A5 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A6 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A7 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A8 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A9 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A10 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A11 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A12 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A13 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A14 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A15 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A16 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A17 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A18 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A19 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A20 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A21 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A22 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A23 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D2 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D3 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D4 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D5 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D6 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D7 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D8 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D9 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D10 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D11 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D12 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D13 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D14 -1.20689 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D15 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D16 -1.20689 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D17 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D18 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D19 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D20 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D21 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D22 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D23 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D24 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D25 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D26 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D27 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D28 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D29 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.053170 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.103972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560939 0.783760 -0.047208 2 1 0 -1.038862 1.499016 -0.674478 3 1 0 -2.624342 0.889726 -0.232544 4 6 0 -1.274991 1.138434 1.440254 5 1 0 -1.683836 2.121114 1.649034 6 1 0 -1.792967 0.420144 2.067459 7 6 0 0.200319 1.129743 1.760495 8 1 0 0.674249 0.164274 1.777132 9 6 0 -1.127258 -0.619145 -0.397848 10 1 0 -0.065892 -0.788944 -0.438932 11 6 0 0.915637 2.208104 2.002476 12 1 0 0.478815 3.190098 2.003011 13 1 0 1.966756 2.155373 2.213747 14 6 0 -1.953658 -1.615367 -0.638060 15 1 0 -3.020310 -1.485624 -0.614654 16 1 0 -1.599836 -2.601514 -0.871703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085184 0.000000 3 H 1.084621 1.755074 0.000000 4 C 1.555668 2.158209 2.163528 0.000000 5 H 2.163528 2.490322 2.437458 1.084621 0.000000 6 H 2.158209 3.041522 2.490322 1.085184 1.755074 7 C 2.547455 2.756996 3.465332 1.509692 2.131966 8 H 2.950940 3.275161 3.930112 2.204997 3.066952 9 C 1.509692 2.137977 2.131966 2.547455 3.465332 10 H 2.204997 2.497381 3.066952 2.950940 3.930112 11 C 3.516161 3.389536 4.389178 2.501828 2.624833 12 H 3.762241 3.511702 4.463071 2.757147 2.438255 13 H 4.408840 4.219762 5.353913 3.484448 3.694170 14 C 2.501828 3.246160 2.624833 3.516161 4.389178 15 H 2.757147 3.582986 2.438255 3.762241 4.463071 16 H 3.484448 4.143420 3.694170 4.408840 5.353913 6 7 8 9 10 6 H 0.000000 7 C 2.137977 0.000000 8 H 2.497381 1.075647 0.000000 9 C 2.756996 3.078883 2.930821 0.000000 10 H 3.275161 2.930821 2.523366 1.075647 0.000000 11 C 3.246160 1.316471 2.070335 4.234184 3.988254 12 H 3.582986 2.093188 3.040530 4.780578 4.700273 13 H 4.143420 2.092284 2.413645 4.908289 4.453916 14 C 3.389536 4.234184 3.988254 1.316471 2.070335 15 H 3.511702 4.780578 4.700273 2.093188 3.040530 16 H 4.219762 4.908289 4.453916 2.092284 2.413645 11 12 13 14 15 11 C 0.000000 12 H 1.074768 0.000000 13 H 1.073437 1.824564 0.000000 14 C 5.461155 5.998722 6.141736 0.000000 15 H 5.998722 6.399876 6.791725 1.074768 0.000000 16 H 6.141736 6.791725 6.698399 1.073437 1.824564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596851 0.749384 0.498793 2 1 0 0.197616 0.746833 1.507867 3 1 0 1.162745 1.664973 0.365137 4 6 0 -0.596851 0.749384 -0.498793 5 1 0 -1.162745 1.664973 -0.365137 6 1 0 -0.197616 0.746833 -1.507867 7 6 0 -1.509003 -0.437816 -0.304615 8 1 0 -1.110505 -1.392615 -0.598851 9 6 0 1.509003 -0.437816 0.304615 10 1 0 1.110505 -1.392615 0.598851 11 6 0 -2.723304 -0.368734 0.199167 12 1 0 -3.160932 0.566274 0.498110 13 1 0 -3.332810 -1.242466 0.330932 14 6 0 2.723304 -0.368734 -0.199167 15 1 0 3.160932 0.566274 -0.498110 16 1 0 3.332810 -1.242466 -0.330932 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830076 1.6599392 1.5562115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5022280245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_gauche_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691528812 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054093 0.000073175 0.000180393 2 1 -0.000012189 -0.000009720 -0.000007211 3 1 0.000003378 0.000052902 -0.000010406 4 6 -0.000089503 0.000033008 -0.000178106 5 1 -0.000049368 -0.000018894 0.000011138 6 1 0.000005872 0.000014392 0.000007311 7 6 0.000124641 0.000019545 0.000041931 8 1 0.000021569 -0.000031570 -0.000074253 9 6 0.000016947 -0.000124242 -0.000044186 10 1 0.000038023 -0.000012496 0.000073305 11 6 -0.000027895 -0.000059624 0.000000283 12 1 -0.000008989 0.000013554 -0.000009754 13 1 -0.000006489 -0.000006950 0.000004007 14 6 0.000048825 0.000044148 -0.000000616 15 1 -0.000015389 0.000004472 0.000010143 16 1 0.000004662 0.000008302 -0.000003979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180393 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202662 RMS 0.000051004 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.14D-06 DEPred=-6.10D-06 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0363D+00 2.5030D-01 Trust test= 6.78D-01 RLast= 8.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00333 0.01253 0.01684 Eigenvalues --- 0.02667 0.02681 0.02681 0.04000 0.04020 Eigenvalues --- 0.04521 0.05279 0.05359 0.09111 0.09558 Eigenvalues --- 0.12726 0.13135 0.14712 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20131 0.21991 Eigenvalues --- 0.22000 0.24557 0.28519 0.28531 0.31676 Eigenvalues --- 0.36852 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.38163 Eigenvalues --- 0.53930 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.49504846D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771716 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R2 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R3 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R4 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R5 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R6 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R7 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R8 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R9 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R10 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R11 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R12 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R13 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R14 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R15 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 A1 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A2 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A3 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A4 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A5 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A6 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A7 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A8 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A9 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A10 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A11 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A12 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A13 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A14 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A15 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A16 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A17 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A18 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A19 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A20 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A21 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A22 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A23 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D2 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D3 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D4 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D5 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D6 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D7 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D8 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D9 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D10 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D11 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D12 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D13 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D14 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D15 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D16 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D17 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D18 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D19 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D20 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D21 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D22 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D23 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D24 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D25 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D26 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D27 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D28 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D29 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.024612 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560387 0.781261 -0.046542 2 1 0 -1.037155 1.493869 -0.675901 3 1 0 -2.623592 0.889225 -0.231837 4 6 0 -1.272454 1.138648 1.439539 5 1 0 -1.683151 2.120555 1.648303 6 1 0 -1.787517 0.420000 2.068767 7 6 0 0.203711 1.133152 1.756705 8 1 0 0.681596 0.169478 1.764108 9 6 0 -1.129445 -0.623444 -0.394077 10 1 0 -0.068448 -0.797691 -0.425985 11 6 0 0.915398 2.212222 2.005799 12 1 0 0.474833 3.192509 2.015106 13 1 0 1.967105 2.161745 2.214648 14 6 0 -1.957734 -1.616294 -0.641315 15 1 0 -3.024030 -1.482339 -0.626627 16 1 0 -1.605843 -2.603702 -0.872514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085207 0.000000 3 H 1.084617 1.754870 0.000000 4 C 1.555335 2.157923 2.163627 0.000000 5 H 2.163627 2.492383 2.436294 1.084617 0.000000 6 H 2.157923 3.041290 2.492383 1.085207 1.754870 7 C 2.547070 2.754530 3.465175 1.509864 2.132361 8 H 2.946051 3.265235 3.927607 2.205209 3.067921 9 C 1.509864 2.137980 2.132361 2.547070 3.465175 10 H 2.205209 2.500420 3.067921 2.946051 3.927607 11 C 3.519839 3.394114 4.391103 2.501981 2.624627 12 H 3.769168 3.523209 4.467002 2.757287 2.437319 13 H 4.411567 4.222193 5.355287 3.484576 3.694160 14 C 2.501981 3.243729 2.624627 3.519839 4.391103 15 H 2.757287 3.578814 2.437319 3.769168 4.467002 16 H 3.484576 4.141515 3.694160 4.411567 5.355287 6 7 8 9 10 6 H 0.000000 7 C 2.137980 0.000000 8 H 2.500420 1.075684 0.000000 9 C 2.754530 3.080389 2.926834 0.000000 10 H 3.265235 2.926834 2.508881 1.075684 0.000000 11 C 3.243729 1.316412 2.070237 4.240495 3.992631 12 H 3.578814 2.093139 3.040471 4.789506 4.709116 13 H 4.141515 2.092194 2.413431 4.914402 4.458103 14 C 3.394114 4.240495 3.992631 1.316412 2.070237 15 H 3.523209 4.789506 4.709116 2.093139 3.040471 16 H 4.222193 4.914402 4.458103 2.092194 2.413431 11 12 13 14 15 11 C 0.000000 12 H 1.074777 0.000000 13 H 1.073431 1.824601 0.000000 14 C 5.469885 6.008206 6.150973 0.000000 15 H 6.008206 6.408977 6.801736 1.074777 0.000000 16 H 6.150973 6.801736 6.708652 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] 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 0.612935 -0.478621 -0.747460 2 1 0 1.515602 0.123742 -0.742379 3 1 0 0.603104 -1.058370 -1.664078 4 6 0 -0.612935 0.478621 -0.747460 5 1 0 -0.603104 1.058370 -1.664078 6 1 0 -1.515602 -0.123742 -0.742379 7 6 0 -0.612935 1.412979 0.438568 8 1 0 -0.805868 0.961352 1.395598 9 6 0 0.612935 -1.412979 0.438568 10 1 0 0.805868 -0.961352 1.395598 11 6 0 -0.385724 2.707606 0.366054 12 1 0 -0.196002 3.198489 -0.571062 13 1 0 -0.383374 3.332346 1.238950 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.196002 -3.198489 -0.571062 16 1 0 0.383374 -3.332346 1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 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 216.4644066719 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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_gauche_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.550456 0.550456 -0.443845 0.443845 Ang= 113.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530318 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000044183 0.000029970 0.000010788 2 1 -0.000003224 0.000007676 -0.000017266 3 1 0.000001687 -0.000014401 -0.000001640 4 6 -0.000015935 -0.000050858 -0.000011238 5 1 0.000014294 0.000002583 0.000001385 6 1 -0.000007926 0.000000569 0.000017444 7 6 0.000012202 0.000020586 -0.000045980 8 1 -0.000017794 -0.000005195 0.000010685 9 6 -0.000015160 -0.000018398 0.000046027 10 1 -0.000000464 0.000018696 -0.000010394 11 6 -0.000008868 0.000003177 0.000037147 12 1 0.000003944 0.000002805 -0.000012024 13 1 0.000001602 0.000001500 -0.000004928 14 6 -0.000006398 0.000008112 -0.000036904 15 1 -0.000001279 -0.000004775 0.000011981 16 1 -0.000000863 -0.000002046 0.000004916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050858 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017611 RMS 0.000008469 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.53D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0872D-01 Trust test= 9.85D-01 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00332 0.01253 0.01790 Eigenvalues --- 0.02670 0.02681 0.02681 0.04000 0.04195 Eigenvalues --- 0.04598 0.05283 0.05359 0.09110 0.09558 Eigenvalues --- 0.12725 0.13191 0.14688 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20076 0.21990 Eigenvalues --- 0.22000 0.24524 0.28289 0.28519 0.30594 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38087 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86424937D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80498 0.13666 0.04676 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041329 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.08D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R2 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R3 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R4 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R5 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R6 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R7 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R8 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R9 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R10 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R11 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R12 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R13 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R14 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A2 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A3 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A4 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A5 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A6 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A7 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A8 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A9 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A10 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A11 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A12 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A13 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A14 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A15 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A16 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A17 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A18 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A19 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A20 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A21 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A22 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D2 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D3 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D4 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D5 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D6 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D7 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D8 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D9 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D10 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D11 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D12 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D13 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D14 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D15 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D16 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D17 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D18 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D19 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D20 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D21 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D22 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D23 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D24 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D25 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D26 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D27 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D28 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D29 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.921090D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5553 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5099 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0852 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9502 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2989 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.8658 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7737 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.4551 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.3874 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7737 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.2989 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.3874 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9502 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.4551 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.8658 -DE/DX = 0.0 ! ! A13 A(4,7,8) 116.0435 -DE/DX = 0.0 ! ! A14 A(4,7,11) 124.4248 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.5293 -DE/DX = 0.0 ! ! A16 A(1,9,10) 116.0435 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.4248 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.5293 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8481 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8674 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2841 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8481 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 63.4838 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.4349 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -57.8803 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -53.5975 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 63.4838 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -174.9616 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -174.9616 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -57.8803 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 63.6743 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 50.6654 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -129.8974 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 169.0355 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -11.5273 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -69.9908 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) 109.4464 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -69.9908 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 109.4464 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 169.0355 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -11.5273 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 50.6654 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -129.8974 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 1.036 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -179.2055 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.5451 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 0.2134 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 1.036 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) -179.2055 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.5451 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560387 0.781261 -0.046542 2 1 0 -1.037155 1.493869 -0.675901 3 1 0 -2.623592 0.889225 -0.231837 4 6 0 -1.272454 1.138648 1.439539 5 1 0 -1.683151 2.120555 1.648303 6 1 0 -1.787517 0.420000 2.068767 7 6 0 0.203711 1.133152 1.756705 8 1 0 0.681596 0.169478 1.764108 9 6 0 -1.129445 -0.623444 -0.394077 10 1 0 -0.068448 -0.797691 -0.425985 11 6 0 0.915398 2.212222 2.005799 12 1 0 0.474833 3.192509 2.015106 13 1 0 1.967105 2.161745 2.214648 14 6 0 -1.957734 -1.616294 -0.641315 15 1 0 -3.024030 -1.482339 -0.626627 16 1 0 -1.605843 -2.603702 -0.872514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085207 0.000000 3 H 1.084617 1.754870 0.000000 4 C 1.555335 2.157923 2.163627 0.000000 5 H 2.163627 2.492383 2.436294 1.084617 0.000000 6 H 2.157923 3.041290 2.492383 1.085207 1.754870 7 C 2.547070 2.754530 3.465175 1.509864 2.132361 8 H 2.946051 3.265235 3.927607 2.205209 3.067921 9 C 1.509864 2.137980 2.132361 2.547070 3.465175 10 H 2.205209 2.500420 3.067921 2.946051 3.927607 11 C 3.519839 3.394114 4.391103 2.501981 2.624627 12 H 3.769168 3.523209 4.467002 2.757287 2.437319 13 H 4.411567 4.222193 5.355287 3.484576 3.694160 14 C 2.501981 3.243729 2.624627 3.519839 4.391103 15 H 2.757287 3.578814 2.437319 3.769168 4.467002 16 H 3.484576 4.141515 3.694160 4.411567 5.355287 6 7 8 9 10 6 H 0.000000 7 C 2.137980 0.000000 8 H 2.500420 1.075684 0.000000 9 C 2.754530 3.080389 2.926834 0.000000 10 H 3.265235 2.926834 2.508881 1.075684 0.000000 11 C 3.243729 1.316412 2.070237 4.240495 3.992631 12 H 3.578814 2.093139 3.040471 4.789506 4.709116 13 H 4.141515 2.092194 2.413431 4.914402 4.458103 14 C 3.394114 4.240495 3.992631 1.316412 2.070237 15 H 3.523209 4.789506 4.709116 2.093139 3.040471 16 H 4.222193 4.914402 4.458103 2.092194 2.413431 11 12 13 14 15 11 C 0.000000 12 H 1.074777 0.000000 13 H 1.073431 1.824601 0.000000 14 C 5.469885 6.008206 6.150973 0.000000 15 H 6.008206 6.408977 6.801736 1.074777 0.000000 16 H 6.150973 6.801736 6.708652 1.073431 1.824601 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 0.612935 -0.478621 -0.747460 2 1 0 1.515602 0.123742 -0.742379 3 1 0 0.603104 -1.058370 -1.664078 4 6 0 -0.612935 0.478621 -0.747460 5 1 0 -0.603104 1.058370 -1.664078 6 1 0 -1.515602 -0.123742 -0.742379 7 6 0 -0.612935 1.412979 0.438568 8 1 0 -0.805868 0.961352 1.395598 9 6 0 0.612935 -1.412979 0.438568 10 1 0 0.805868 -0.961352 1.395598 11 6 0 -0.385724 2.707606 0.366054 12 1 0 -0.196002 3.198489 -0.571062 13 1 0 -0.383374 3.332346 1.238950 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.196002 -3.198489 -0.571062 16 1 0 0.383374 -3.332346 1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452898 0.382209 0.391622 0.249710 -0.039380 -0.048045 2 H 0.382209 0.503058 -0.022052 -0.048045 -0.000589 0.003404 3 H 0.391622 -0.022052 0.496368 -0.039380 -0.002240 -0.000589 4 C 0.249710 -0.048045 -0.039380 5.452898 0.391622 0.382209 5 H -0.039380 -0.000589 -0.002240 0.391622 0.496368 -0.022052 6 H -0.048045 0.003404 -0.000589 0.382209 -0.022052 0.503058 7 C -0.089710 -0.000136 0.003775 0.269589 -0.050720 -0.046037 8 H -0.000602 0.000242 -0.000032 -0.038307 0.002158 -0.000701 9 C 0.269589 -0.046037 -0.050720 -0.089710 0.003775 -0.000136 10 H -0.038307 -0.000701 0.002158 -0.000602 -0.000032 0.000242 11 C 0.000612 0.001360 -0.000035 -0.081029 0.001131 0.001476 12 H 0.000052 0.000085 -0.000002 -0.001877 0.002309 0.000056 13 H -0.000067 -0.000012 0.000001 0.002588 0.000060 -0.000060 14 C -0.081029 0.001476 0.001131 0.000612 -0.000035 0.001360 15 H -0.001877 0.000056 0.002309 0.000052 -0.000002 0.000085 16 H 0.002588 -0.000060 0.000060 -0.000067 0.000001 -0.000012 7 8 9 10 11 12 1 C -0.089710 -0.000602 0.269589 -0.038307 0.000612 0.000052 2 H -0.000136 0.000242 -0.046037 -0.000701 0.001360 0.000085 3 H 0.003775 -0.000032 -0.050720 0.002158 -0.000035 -0.000002 4 C 0.269589 -0.038307 -0.089710 -0.000602 -0.081029 -0.001877 5 H -0.050720 0.002158 0.003775 -0.000032 0.001131 0.002309 6 H -0.046037 -0.000701 -0.000136 0.000242 0.001476 0.000056 7 C 5.292893 0.398319 0.000248 0.001725 0.541304 -0.054866 8 H 0.398319 0.454064 0.001725 0.000279 -0.041790 0.002280 9 C 0.000248 0.001725 5.292893 0.398319 0.000114 0.000000 10 H 0.001725 0.000279 0.398319 0.454064 0.000110 0.000000 11 C 0.541304 -0.041790 0.000114 0.000110 5.196566 0.399740 12 H -0.054866 0.002280 0.000000 0.000000 0.399740 0.469885 13 H -0.051311 -0.001997 0.000002 -0.000002 0.396487 -0.021691 14 C 0.000114 0.000110 0.541304 -0.041790 0.000000 0.000000 15 H 0.000000 0.000000 -0.054866 0.002280 0.000000 0.000000 16 H 0.000002 -0.000002 -0.051311 -0.001997 0.000000 0.000000 13 14 15 16 1 C -0.000067 -0.081029 -0.001877 0.002588 2 H -0.000012 0.001476 0.000056 -0.000060 3 H 0.000001 0.001131 0.002309 0.000060 4 C 0.002588 0.000612 0.000052 -0.000067 5 H 0.000060 -0.000035 -0.000002 0.000001 6 H -0.000060 0.001360 0.000085 -0.000012 7 C -0.051311 0.000114 0.000000 0.000002 8 H -0.001997 0.000110 0.000000 -0.000002 9 C 0.000002 0.541304 -0.054866 -0.051311 10 H -0.000002 -0.041790 0.002280 -0.001997 11 C 0.396487 0.000000 0.000000 0.000000 12 H -0.021691 0.000000 0.000000 0.000000 13 H 0.466163 0.000000 0.000000 0.000000 14 C 0.000000 5.196566 0.399740 0.396487 15 H 0.000000 0.399740 0.469885 -0.021691 16 H 0.000000 0.396487 -0.021691 0.466163 Mulliken charges: 1 1 C -0.450262 2 H 0.225743 3 H 0.217626 4 C -0.450262 5 H 0.217626 6 H 0.225743 7 C -0.215188 8 H 0.224255 9 C -0.215188 10 H 0.224255 11 C -0.416044 12 H 0.204029 13 H 0.209840 14 C -0.416044 15 H 0.204029 16 H 0.209840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006892 4 C -0.006892 7 C 0.009067 9 C 0.009067 11 C -0.002175 14 C -0.002175 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3093 YY= -38.0562 ZZ= -36.5637 XY= 1.4235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3329 YY= 0.9202 ZZ= 2.4127 XY= 1.4235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9077 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0954 XYZ= -1.0433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.5000 YYYY= -798.1497 ZZZZ= -147.2624 XXXY= 97.9755 XXXZ= 0.0000 YYYX= 93.9830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0534 XXZZ= -48.6103 YYZZ= -150.4794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.3214 N-N= 2.164644066719D+02 E-N=-9.711157291512D+02 KE= 2.312814771716D+02 Symmetry A KE= 1.167039137695D+02 Symmetry B KE= 1.145775634021D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|RMT13|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.560 3871631,0.7812608596,-0.0465421529|H,-1.0371548365,1.4938688785,-0.675 901172|H,-2.6235918042,0.8892247443,-0.2318369256|C,-1.2724543996,1.13 86484354,1.4395385646|H,-1.6831512845,2.1205546135,1.6483034756|H,-1.7 875172465,0.4199995303,2.0687674945|C,0.2037106138,1.1331515466,1.7567 048842|H,0.6815958993,0.1694783055,1.7641076373|C,-1.1294451437,-0.623 4442394,-0.3940768958|H,-0.0684478634,-0.7976910079,-0.4259845334|C,0. 9153979914,2.2122224875,2.0057994458|H,0.4748325728,3.1925085892,2.015 1063011|H,1.9671051035,2.1617451497,2.2146480317|C,-1.9577343524,-1.61 62944642,-0.6413147113|H,-3.0240295945,-1.4823390144,-0.6266265932|H,- 1.6058432316,-2.6037017254,-0.8725139386||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6915303|RMSD=6.993e-009|RMSF=1.866e-005|Dipole=-0.04051 28,0.029957,0.0006451|Quadrupole=1.5115569,1.2692074,-2.7807642,-0.384 0079,0.1079417,0.2444887|PG=C02 [X(C6H10)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 13:43:00 2015.