Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-693.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 717. 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: EM64M-G09RevD.01 24-Apr-2013 29-Oct-2013 ****************************************** %chk=Cyclohexadiene_631Gd.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Cyclohexadiene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.59026 1.26231 0.70402 C 0.96911 2.46656 0.66464 C -0.4962 2.56005 0.19451 C -1.23941 1.43302 0.07199 H 2.58789 1.18083 1.08216 H 1.49877 3.35204 0.94798 H -0.92955 3.51383 -0.02324 H -2.23869 1.48311 -0.30727 C -0.64254 0.08616 0.51467 H -1.14261 -0.72092 0.02126 H -0.77354 -0.00297 1.57288 C 0.85781 0.01992 0.16899 H 0.98274 -0.00698 -0.89335 H 1.26914 -0.86791 0.60195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,12) 1.5383 estimate D2E/DX2 ! ! R4 R(2,3) 1.5417 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3556 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.5383 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5411 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.3409 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.2886 estimate D2E/DX2 ! ! A3 A(5,1,12) 120.3553 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8834 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0436 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0688 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8834 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0688 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.0436 estimate D2E/DX2 ! ! A10 A(3,4,8) 120.3409 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.2886 estimate D2E/DX2 ! ! A12 A(8,4,9) 120.3553 estimate D2E/DX2 ! ! A13 A(4,9,10) 110.2656 estimate D2E/DX2 ! ! A14 A(4,9,11) 108.0614 estimate D2E/DX2 ! ! A15 A(4,9,12) 110.5385 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6334 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.6117 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.722 estimate D2E/DX2 ! ! A19 A(1,12,9) 110.5385 estimate D2E/DX2 ! ! A20 A(1,12,13) 108.0614 estimate D2E/DX2 ! ! A21 A(1,12,14) 110.2656 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.722 estimate D2E/DX2 ! ! A23 A(9,12,14) 108.6117 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -176.4621 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 4.2843 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 4.9542 estimate D2E/DX2 ! ! D4 D(12,1,2,6) -174.2995 estimate D2E/DX2 ! ! D5 D(2,1,12,9) -37.3331 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 82.7473 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -157.4415 estimate D2E/DX2 ! ! D8 D(5,1,12,9) 144.0834 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -95.8362 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 23.975 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 12.8327 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -167.9138 estimate D2E/DX2 ! ! D13 D(6,2,3,4) -167.9138 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 11.3396 estimate D2E/DX2 ! ! D15 D(2,3,4,8) -176.4621 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 4.9542 estimate D2E/DX2 ! ! D17 D(7,3,4,8) 4.2843 estimate D2E/DX2 ! ! D18 D(7,3,4,9) -174.2995 estimate D2E/DX2 ! ! D19 D(3,4,9,10) -157.4415 estimate D2E/DX2 ! ! D20 D(3,4,9,11) 82.7473 estimate D2E/DX2 ! ! D21 D(3,4,9,12) -37.3331 estimate D2E/DX2 ! ! D22 D(8,4,9,10) 23.975 estimate D2E/DX2 ! ! D23 D(8,4,9,11) -95.8362 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 144.0834 estimate D2E/DX2 ! ! D25 D(4,9,12,1) 51.5413 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -67.5379 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 172.6366 estimate D2E/DX2 ! ! D28 D(10,9,12,1) 172.6366 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 53.5574 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -66.2681 estimate D2E/DX2 ! ! D31 D(11,9,12,1) -67.5379 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 173.3829 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 53.5574 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590259 1.262315 0.704019 2 6 0 0.969114 2.466559 0.664638 3 6 0 -0.496196 2.560051 0.194508 4 6 0 -1.239410 1.433021 0.071987 5 1 0 2.587891 1.180831 1.082159 6 1 0 1.498770 3.352042 0.947984 7 1 0 -0.929546 3.513829 -0.023244 8 1 0 -2.238686 1.483110 -0.307274 9 6 0 -0.642538 0.086156 0.514674 10 1 0 -1.142614 -0.720919 0.021263 11 1 0 -0.773540 -0.002971 1.572878 12 6 0 0.857809 0.019924 0.168989 13 1 0 0.982736 -0.006978 -0.893352 14 1 0 1.269137 -0.867911 0.601955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355572 0.000000 3 C 2.509386 1.541719 0.000000 4 C 2.904416 2.509386 1.355572 0.000000 5 H 1.070000 2.108994 3.493103 3.966394 0.000000 6 H 2.105908 1.070000 2.274833 3.456536 2.432764 7 H 3.456536 2.274833 1.070000 2.105908 4.363159 8 H 3.966394 3.493103 2.108994 1.070000 5.031674 9 C 2.530727 2.878581 2.498816 1.538270 3.457748 10 H 3.444991 3.877285 3.348527 2.156710 4.319585 11 H 2.818405 3.155997 2.923338 2.128798 3.597417 12 C 1.538270 2.498816 2.878581 2.530727 2.274812 13 H 2.128798 2.923338 3.155997 2.818405 2.808925 14 H 2.156710 3.348527 3.877285 3.444991 2.483355 6 7 8 9 10 6 H 0.000000 7 H 2.620339 0.000000 8 H 4.363159 2.432764 0.000000 9 C 3.929245 3.481476 2.274812 0.000000 10 H 4.942138 4.240338 2.483355 1.070000 0.000000 11 H 4.099999 3.865207 2.808925 1.070000 1.749050 12 C 3.481476 3.929245 3.457748 1.541079 2.138308 13 H 3.865207 4.099999 3.597417 2.152377 2.421434 14 H 4.240338 4.942138 4.319585 2.138308 2.485025 11 12 13 14 11 H 0.000000 12 C 2.152377 0.000000 13 H 3.027674 1.070000 0.000000 14 H 2.421434 1.070000 1.749050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 0.147156 1.444733 0.100159 2 6 0 0.147156 0.756684 1.268134 3 6 0 -0.147156 -0.756684 1.268134 4 6 0 -0.147156 -1.444733 0.100159 5 1 0 0.405672 2.482915 0.084431 6 1 0 0.339301 1.265472 2.189608 7 1 0 -0.339301 -1.265472 2.189608 8 1 0 -0.405672 -2.482915 0.084431 9 6 0 0.260148 -0.725296 -1.197064 10 1 0 -0.146287 -1.233871 -2.046218 11 1 0 1.328568 -0.725679 -1.255195 12 6 0 -0.260148 0.725296 -1.197064 13 1 0 -1.328568 0.725679 -1.255195 14 1 0 0.146287 1.233871 -2.046218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005135 4.9030832 2.6467008 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1701762945 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.410087501 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18382 -10.18363 -10.18193 -10.18192 -10.17940 Alpha occ. eigenvalues -- -10.17920 -0.82214 -0.73218 -0.72969 -0.61469 Alpha occ. eigenvalues -- -0.57716 -0.49736 -0.49561 -0.44093 -0.41208 Alpha occ. eigenvalues -- -0.40441 -0.38406 -0.36991 -0.32699 -0.31226 Alpha occ. eigenvalues -- -0.29025 -0.20880 Alpha virt. eigenvalues -- -0.01617 0.07913 0.10772 0.14547 0.14601 Alpha virt. eigenvalues -- 0.16434 0.16929 0.17186 0.19715 0.21287 Alpha virt. eigenvalues -- 0.22137 0.24483 0.26869 0.33252 0.37307 Alpha virt. eigenvalues -- 0.45560 0.49067 0.53777 0.55736 0.57558 Alpha virt. eigenvalues -- 0.57632 0.59216 0.61215 0.63263 0.63327 Alpha virt. eigenvalues -- 0.64272 0.66278 0.72868 0.73252 0.76589 Alpha virt. eigenvalues -- 0.82451 0.85375 0.86770 0.88287 0.89691 Alpha virt. eigenvalues -- 0.92232 0.93204 0.94313 0.96095 0.98004 Alpha virt. eigenvalues -- 1.03998 1.06318 1.11862 1.15228 1.27194 Alpha virt. eigenvalues -- 1.32780 1.40396 1.42801 1.49671 1.51051 Alpha virt. eigenvalues -- 1.54127 1.64477 1.68537 1.71333 1.83419 Alpha virt. eigenvalues -- 1.88967 1.89898 1.91478 1.95036 1.99412 Alpha virt. eigenvalues -- 2.04558 2.04817 2.14943 2.19572 2.19682 Alpha virt. eigenvalues -- 2.22805 2.30779 2.39360 2.41074 2.49749 Alpha virt. eigenvalues -- 2.51183 2.54395 2.58958 2.66924 2.67887 Alpha virt. eigenvalues -- 2.73243 2.90225 3.09370 4.07987 4.16442 Alpha virt. eigenvalues -- 4.17692 4.38393 4.38683 4.57504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945484 0.657503 -0.029817 -0.036501 0.362912 -0.050631 2 C 0.657503 4.854496 0.419355 -0.029817 -0.037839 0.361655 3 C -0.029817 0.419355 4.854496 0.657503 0.004427 -0.043628 4 C -0.036501 -0.029817 0.657503 4.945484 0.000302 0.004691 5 H 0.362912 -0.037839 0.004427 0.000302 0.595531 -0.007604 6 H -0.050631 0.361655 -0.043628 0.004691 -0.007604 0.607878 7 H 0.004691 -0.043628 0.361655 -0.050631 -0.000141 -0.003171 8 H 0.000302 0.004427 -0.037839 0.362912 0.000014 -0.000141 9 C -0.029696 -0.023928 -0.038251 0.371285 0.003385 -0.000029 10 H 0.004357 0.000769 0.003814 -0.029934 -0.000157 0.000009 11 H 0.001918 0.003630 -0.007970 -0.039717 0.000203 -0.000009 12 C 0.371285 -0.038251 -0.023928 -0.029696 -0.048630 0.006188 13 H -0.039717 -0.007970 0.003630 0.001918 0.002926 -0.000160 14 H -0.029934 0.003814 0.000769 0.004357 -0.004267 -0.000158 7 8 9 10 11 12 1 C 0.004691 0.000302 -0.029696 0.004357 0.001918 0.371285 2 C -0.043628 0.004427 -0.023928 0.000769 0.003630 -0.038251 3 C 0.361655 -0.037839 -0.038251 0.003814 -0.007970 -0.023928 4 C -0.050631 0.362912 0.371285 -0.029934 -0.039717 -0.029696 5 H -0.000141 0.000014 0.003385 -0.000157 0.000203 -0.048630 6 H -0.003171 -0.000141 -0.000029 0.000009 -0.000009 0.006188 7 H 0.607878 -0.007604 0.006188 -0.000158 -0.000160 -0.000029 8 H -0.007604 0.595531 -0.048630 -0.004267 0.002926 0.003385 9 C 0.006188 -0.048630 5.011122 0.365546 0.366794 0.385160 10 H -0.000158 -0.004267 0.365546 0.597800 -0.034609 -0.036106 11 H -0.000160 0.002926 0.366794 -0.034609 0.585726 -0.037960 12 C -0.000029 0.003385 0.385160 -0.036106 -0.037960 5.011122 13 H -0.000009 0.000203 -0.037960 -0.005169 0.006808 0.366794 14 H 0.000009 -0.000157 -0.036106 -0.001510 -0.005169 0.365546 13 14 1 C -0.039717 -0.029934 2 C -0.007970 0.003814 3 C 0.003630 0.000769 4 C 0.001918 0.004357 5 H 0.002926 -0.004267 6 H -0.000160 -0.000158 7 H -0.000009 0.000009 8 H 0.000203 -0.000157 9 C -0.037960 -0.036106 10 H -0.005169 -0.001510 11 H 0.006808 -0.005169 12 C 0.366794 0.365546 13 H 0.585726 -0.034609 14 H -0.034609 0.597800 Mulliken charges: 1 1 C -0.132157 2 C -0.124214 3 C -0.124214 4 C -0.132157 5 H 0.128938 6 H 0.125109 7 H 0.125109 8 H 0.128938 9 C -0.294880 10 H 0.139617 11 H 0.157588 12 C -0.294880 13 H 0.157588 14 H 0.139617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003219 2 C 0.000895 3 C 0.000895 4 C -0.003219 9 C 0.002324 12 C 0.002324 Electronic spatial extent (au): = 511.9022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3863 Tot= 0.3863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3028 YY= -34.4676 ZZ= -34.2444 XY= 0.9476 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6312 YY= 1.2040 ZZ= 1.4272 XY= 0.9476 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3147 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7411 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0031 XYZ= 0.8584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.8526 YYYY= -299.2172 ZZZZ= -302.7654 XXXY= -9.3185 XXXZ= 0.0000 YYYX= 1.1660 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.8333 XXZZ= -65.3364 YYZZ= -101.6928 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0830 N-N= 2.171701762945D+02 E-N=-9.741292899294D+02 KE= 2.310560016812D+02 Symmetry A KE= 1.180431947681D+02 Symmetry B KE= 1.130128069132D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027892345 0.007933572 -0.009494960 2 6 -0.032453370 -0.021711353 -0.010566090 3 6 0.029972233 -0.025673427 0.008876190 4 6 0.028532196 0.004286313 0.009930762 5 1 0.012906855 -0.001915578 0.000727498 6 1 0.002205490 0.011781489 0.004765184 7 1 -0.000946859 0.012255863 -0.003907931 8 1 -0.013033460 -0.000502339 -0.000813729 9 6 0.008769148 0.026379363 -0.025296364 10 1 -0.010464671 -0.014189351 -0.004721697 11 1 -0.003692192 -0.004745581 0.019856130 12 6 -0.006063871 0.025286024 0.027138925 13 1 0.003250904 -0.003682141 -0.020156691 14 1 0.008909943 -0.015502853 0.003662773 ------------------------------------------------------------------- Cartesian Forces: Max 0.032453370 RMS 0.015554390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037079733 RMS 0.007853606 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-1.44735772D-02 EMin= 4.85563910D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03296316 RMS(Int)= 0.00078722 Iteration 2 RMS(Cart)= 0.00070676 RMS(Int)= 0.00014735 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00014735 ClnCor: largest displacement from symmetrization is 1.37D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56166 -0.01362 0.00000 -0.02610 -0.02613 2.53553 R2 2.02201 0.01244 0.00000 0.03215 0.03215 2.05416 R3 2.90691 -0.01149 0.00000 -0.03539 -0.03542 2.87149 R4 2.91343 -0.03708 0.00000 -0.12985 -0.12986 2.78357 R5 2.02201 0.01210 0.00000 0.03129 0.03129 2.05330 R6 2.56166 -0.01362 0.00000 -0.02610 -0.02613 2.53553 R7 2.02201 0.01210 0.00000 0.03129 0.03129 2.05330 R8 2.02201 0.01244 0.00000 0.03215 0.03215 2.05416 R9 2.90691 -0.01149 0.00000 -0.03539 -0.03542 2.87149 R10 2.02201 0.01777 0.00000 0.04594 0.04594 2.06795 R11 2.02201 0.02049 0.00000 0.05297 0.05297 2.07498 R12 2.91222 -0.00360 0.00000 -0.00725 -0.00716 2.90506 R13 2.02201 0.02049 0.00000 0.05297 0.05297 2.07498 R14 2.02201 0.01777 0.00000 0.04594 0.04594 2.06795 A1 2.10034 0.00071 0.00000 0.00235 0.00249 2.10283 A2 2.08198 0.00179 0.00000 0.01357 0.01323 2.09521 A3 2.10060 -0.00253 0.00000 -0.01618 -0.01604 2.08456 A4 2.09236 0.00264 0.00000 0.00578 0.00542 2.09778 A5 2.09516 0.00246 0.00000 0.01875 0.01884 2.11400 A6 2.09560 -0.00511 0.00000 -0.02476 -0.02467 2.07093 A7 2.09236 0.00264 0.00000 0.00578 0.00542 2.09778 A8 2.09560 -0.00511 0.00000 -0.02476 -0.02467 2.07093 A9 2.09516 0.00246 0.00000 0.01875 0.01884 2.11400 A10 2.10034 0.00071 0.00000 0.00235 0.00249 2.10283 A11 2.08198 0.00179 0.00000 0.01357 0.01323 2.09521 A12 2.10060 -0.00253 0.00000 -0.01618 -0.01604 2.08456 A13 1.92450 0.00240 0.00000 0.01292 0.01284 1.93733 A14 1.88603 0.00067 0.00000 -0.00005 -0.00010 1.88593 A15 1.92926 -0.00439 0.00000 -0.00561 -0.00597 1.92329 A16 1.91346 -0.00278 0.00000 -0.02830 -0.02819 1.88528 A17 1.89563 0.00339 0.00000 0.02908 0.02901 1.92464 A18 1.91501 0.00066 0.00000 -0.00880 -0.00868 1.90633 A19 1.92926 -0.00439 0.00000 -0.00561 -0.00597 1.92329 A20 1.88603 0.00067 0.00000 -0.00005 -0.00010 1.88593 A21 1.92450 0.00240 0.00000 0.01292 0.01284 1.93733 A22 1.91501 0.00066 0.00000 -0.00880 -0.00868 1.90633 A23 1.89563 0.00339 0.00000 0.02908 0.02901 1.92464 A24 1.91346 -0.00278 0.00000 -0.02830 -0.02819 1.88528 D1 -3.07984 -0.00270 0.00000 -0.06453 -0.06477 3.13857 D2 0.07477 -0.00139 0.00000 -0.04411 -0.04413 0.03064 D3 0.08647 -0.00132 0.00000 -0.05225 -0.05246 0.03401 D4 -3.04210 -0.00001 0.00000 -0.03183 -0.03182 -3.07392 D5 -0.65159 0.00089 0.00000 0.04401 0.04403 -0.60756 D6 1.44421 -0.00050 0.00000 0.02990 0.02990 1.47411 D7 -2.74787 -0.00207 0.00000 0.00301 0.00301 -2.74486 D8 2.51473 0.00222 0.00000 0.05602 0.05594 2.57067 D9 -1.67266 0.00084 0.00000 0.04191 0.04181 -1.63084 D10 0.41844 -0.00073 0.00000 0.01502 0.01493 0.43337 D11 0.22397 0.00330 0.00000 0.06268 0.06225 0.28622 D12 -2.93065 0.00204 0.00000 0.04259 0.04244 -2.88821 D13 -2.93065 0.00204 0.00000 0.04259 0.04244 -2.88821 D14 0.19791 0.00079 0.00000 0.02249 0.02263 0.22054 D15 -3.07984 -0.00270 0.00000 -0.06453 -0.06477 3.13857 D16 0.08647 -0.00132 0.00000 -0.05225 -0.05246 0.03401 D17 0.07477 -0.00139 0.00000 -0.04411 -0.04413 0.03064 D18 -3.04210 -0.00001 0.00000 -0.03183 -0.03182 -3.07392 D19 -2.74787 -0.00207 0.00000 0.00301 0.00301 -2.74486 D20 1.44421 -0.00050 0.00000 0.02990 0.02990 1.47411 D21 -0.65159 0.00089 0.00000 0.04401 0.04403 -0.60756 D22 0.41844 -0.00073 0.00000 0.01502 0.01493 0.43337 D23 -1.67266 0.00084 0.00000 0.04191 0.04181 -1.63084 D24 2.51473 0.00222 0.00000 0.05602 0.05594 2.57067 D25 0.89957 -0.00376 0.00000 -0.04821 -0.04840 0.85117 D26 -1.17876 -0.00228 0.00000 -0.03915 -0.03928 -1.21804 D27 3.01308 -0.00135 0.00000 -0.01711 -0.01715 2.99593 D28 3.01308 -0.00135 0.00000 -0.01711 -0.01715 2.99593 D29 0.93475 0.00013 0.00000 -0.00805 -0.00803 0.92672 D30 -1.15660 0.00106 0.00000 0.01398 0.01410 -1.14249 D31 -1.17876 -0.00228 0.00000 -0.03915 -0.03928 -1.21804 D32 3.02610 -0.00081 0.00000 -0.03009 -0.03016 2.99594 D33 0.93475 0.00013 0.00000 -0.00805 -0.00803 0.92672 Item Value Threshold Converged? Maximum Force 0.037080 0.000450 NO RMS Force 0.007854 0.000300 NO Maximum Displacement 0.119805 0.001800 NO RMS Displacement 0.033163 0.001200 NO Predicted change in Energy=-7.907338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560939 1.269945 0.693739 2 6 0 0.930223 2.453969 0.670014 3 6 0 -0.458811 2.543888 0.188106 4 6 0 -1.209493 1.436801 0.082673 5 1 0 2.586888 1.198627 1.045796 6 1 0 1.436606 3.366224 0.973294 7 1 0 -0.866148 3.523212 -0.047713 8 1 0 -2.235968 1.498076 -0.269742 9 6 0 -0.643123 0.090686 0.502387 10 1 0 -1.173444 -0.729192 0.008346 11 1 0 -0.786546 -0.016033 1.585768 12 6 0 0.858818 0.023484 0.181565 13 1 0 0.994356 -0.020377 -0.907186 14 1 0 1.298888 -0.880251 0.614136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341745 0.000000 3 C 2.440899 1.473002 0.000000 4 C 2.841925 2.440899 1.341745 0.000000 5 H 1.087014 2.112258 3.438261 3.923881 0.000000 6 H 2.118489 1.086559 2.210286 3.393776 2.454970 7 H 3.393776 2.210286 1.086559 2.118489 4.303825 8 H 3.923881 3.438261 2.112258 1.087014 5.008018 9 C 2.507022 2.844051 2.480109 1.519527 3.457716 10 H 3.455888 3.872433 3.355006 2.167568 4.351194 11 H 2.821372 3.144330 2.934972 2.132817 3.625883 12 C 1.519527 2.480109 2.844051 2.507022 2.261434 13 H 2.132817 2.934972 3.144330 2.821372 2.799333 14 H 2.167568 3.355006 3.872433 3.455888 2.483346 6 7 8 9 10 6 H 0.000000 7 H 2.523842 0.000000 8 H 4.303825 2.454970 0.000000 9 C 3.908475 3.483473 2.261434 0.000000 10 H 4.951355 4.263861 2.483346 1.094311 0.000000 11 H 4.093555 3.898827 2.799333 1.098032 1.773850 12 C 3.483473 3.908475 3.457716 1.537293 2.174078 13 H 3.898827 4.093555 3.625883 2.163462 2.457637 14 H 4.263861 4.951355 4.351194 2.174078 2.549947 11 12 13 14 11 H 0.000000 12 C 2.163462 0.000000 13 H 3.063732 1.098032 0.000000 14 H 2.457637 1.094311 1.773850 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 -0.056551 1.419837 0.106930 2 6 0 0.056551 0.734327 1.254782 3 6 0 -0.056551 -0.734327 1.254782 4 6 0 0.056551 -1.419837 0.106930 5 1 0 0.023336 2.503900 0.101898 6 1 0 0.201175 1.245782 2.202467 7 1 0 -0.201175 -1.245782 2.202467 8 1 0 -0.023336 -2.503900 0.101898 9 6 0 0.346074 -0.686331 -1.191957 10 1 0 0.021215 -1.274797 -2.055491 11 1 0 1.432172 -0.543596 -1.267398 12 6 0 -0.346074 0.686331 -1.191957 13 1 0 -1.432172 0.543596 -1.267398 14 1 0 -0.021215 1.274797 -2.055491 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0785822 5.0423001 2.7082491 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9406387649 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.08D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "Cyclohexadiene_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997693 0.000000 0.000000 -0.067891 Ang= -7.79 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=24192598. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418144809 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0101 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 0.000552791 -0.002774264 0.000846944 2 6 -0.005004027 0.001188441 -0.002318351 3 6 0.005092033 0.000492298 0.002378292 4 6 -0.000835989 -0.002634257 -0.001039830 5 1 0.001125448 -0.000658659 -0.001490687 6 1 0.000267636 0.000392163 0.001156450 7 1 -0.000220968 0.000499100 -0.001124665 8 1 -0.001193547 -0.000641904 0.001444305 9 6 0.001442310 0.005861089 -0.006453577 10 1 -0.000972424 -0.000956909 0.001016916 11 1 -0.001385957 -0.002674320 0.002491054 12 6 -0.000847103 0.005506196 0.006858973 13 1 0.001108711 -0.002620531 -0.002679887 14 1 0.000871086 -0.000978443 -0.001085937 ------------------------------------------------------------------- Cartesian Forces: Max 0.006858973 RMS 0.002602994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002901466 RMS 0.001020620 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.06D-03 DEPred=-7.91D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1131D-01 Trust test= 1.02D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00811 0.00876 0.01274 0.01451 Eigenvalues --- 0.01606 0.01936 0.03856 0.04174 0.05471 Eigenvalues --- 0.05948 0.08685 0.08848 0.08963 0.11683 Eigenvalues --- 0.15887 0.15987 0.15994 0.16118 0.20094 Eigenvalues --- 0.20494 0.22000 0.26961 0.27523 0.27803 Eigenvalues --- 0.27994 0.35886 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37543 0.50873 Eigenvalues --- 0.54055 RFO step: Lambda=-8.78699914D-04 EMin= 4.72736446D-03 Quartic linear search produced a step of 0.11179. Iteration 1 RMS(Cart)= 0.03401736 RMS(Int)= 0.00073400 Iteration 2 RMS(Cart)= 0.00080954 RMS(Int)= 0.00015374 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015374 ClnCor: largest displacement from symmetrization is 4.55D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53553 0.00227 -0.00292 0.00681 0.00395 2.53948 R2 2.05416 0.00062 0.00359 -0.00116 0.00243 2.05659 R3 2.87149 -0.00223 -0.00396 -0.00515 -0.00918 2.86231 R4 2.78357 -0.00269 -0.01452 0.00128 -0.01311 2.77046 R5 2.05330 0.00078 0.00350 -0.00062 0.00288 2.05618 R6 2.53553 0.00227 -0.00292 0.00681 0.00395 2.53948 R7 2.05330 0.00078 0.00350 -0.00062 0.00288 2.05618 R8 2.05416 0.00062 0.00359 -0.00116 0.00243 2.05659 R9 2.87149 -0.00223 -0.00396 -0.00515 -0.00918 2.86231 R10 2.06795 0.00073 0.00514 -0.00214 0.00300 2.07095 R11 2.07498 0.00290 0.00592 0.00367 0.00959 2.08457 R12 2.90506 0.00022 -0.00080 0.00286 0.00198 2.90704 R13 2.07498 0.00290 0.00592 0.00367 0.00959 2.08457 R14 2.06795 0.00073 0.00514 -0.00214 0.00300 2.07095 A1 2.10283 0.00140 0.00028 0.00515 0.00544 2.10827 A2 2.09521 -0.00090 0.00148 -0.00021 0.00077 2.09598 A3 2.08456 -0.00051 -0.00179 -0.00590 -0.00765 2.07690 A4 2.09778 0.00042 0.00061 0.00662 0.00703 2.10481 A5 2.11400 -0.00046 0.00211 -0.00695 -0.00481 2.10919 A6 2.07093 0.00005 -0.00276 0.00084 -0.00188 2.06905 A7 2.09778 0.00042 0.00061 0.00662 0.00703 2.10481 A8 2.07093 0.00005 -0.00276 0.00084 -0.00188 2.06905 A9 2.11400 -0.00046 0.00211 -0.00695 -0.00481 2.10919 A10 2.10283 0.00140 0.00028 0.00515 0.00544 2.10827 A11 2.09521 -0.00090 0.00148 -0.00021 0.00077 2.09598 A12 2.08456 -0.00051 -0.00179 -0.00590 -0.00765 2.07690 A13 1.93733 -0.00025 0.00143 -0.00182 -0.00028 1.93705 A14 1.88593 0.00039 -0.00001 0.00603 0.00603 1.89196 A15 1.92329 0.00077 -0.00067 0.01886 0.01756 1.94085 A16 1.88528 -0.00116 -0.00315 -0.02276 -0.02597 1.85931 A17 1.92464 0.00060 0.00324 -0.00060 0.00268 1.92732 A18 1.90633 -0.00040 -0.00097 -0.00043 -0.00138 1.90495 A19 1.92329 0.00077 -0.00067 0.01886 0.01756 1.94085 A20 1.88593 0.00039 -0.00001 0.00603 0.00603 1.89196 A21 1.93733 -0.00025 0.00143 -0.00182 -0.00028 1.93705 A22 1.90633 -0.00040 -0.00097 -0.00043 -0.00138 1.90495 A23 1.92464 0.00060 0.00324 -0.00060 0.00268 1.92732 A24 1.88528 -0.00116 -0.00315 -0.02276 -0.02597 1.85931 D1 3.13857 -0.00040 -0.00724 -0.02270 -0.03007 3.10850 D2 0.03064 -0.00072 -0.00493 -0.04089 -0.04593 -0.01529 D3 0.03401 -0.00009 -0.00586 0.00787 0.00200 0.03600 D4 -3.07392 -0.00041 -0.00356 -0.01032 -0.01386 -3.08778 D5 -0.60756 0.00064 0.00492 0.03868 0.04364 -0.56392 D6 1.47411 0.00084 0.00334 0.05274 0.05613 1.53023 D7 -2.74486 -0.00048 0.00034 0.02769 0.02809 -2.71677 D8 2.57067 0.00092 0.00625 0.06870 0.07486 2.64553 D9 -1.63084 0.00111 0.00467 0.08276 0.08735 -1.54350 D10 0.43337 -0.00020 0.00167 0.05771 0.05931 0.49268 D11 0.28622 -0.00018 0.00696 -0.03417 -0.02735 0.25888 D12 -2.88821 0.00012 0.00474 -0.01658 -0.01191 -2.90012 D13 -2.88821 0.00012 0.00474 -0.01658 -0.01191 -2.90012 D14 0.22054 0.00042 0.00253 0.00101 0.00353 0.22407 D15 3.13857 -0.00040 -0.00724 -0.02270 -0.03007 3.10850 D16 0.03401 -0.00009 -0.00586 0.00787 0.00200 0.03600 D17 0.03064 -0.00072 -0.00493 -0.04089 -0.04593 -0.01529 D18 -3.07392 -0.00041 -0.00356 -0.01032 -0.01386 -3.08778 D19 -2.74486 -0.00048 0.00034 0.02769 0.02809 -2.71677 D20 1.47411 0.00084 0.00334 0.05274 0.05613 1.53023 D21 -0.60756 0.00064 0.00492 0.03868 0.04364 -0.56392 D22 0.43337 -0.00020 0.00167 0.05771 0.05931 0.49268 D23 -1.63084 0.00111 0.00467 0.08276 0.08735 -1.54350 D24 2.57067 0.00092 0.00625 0.06870 0.07486 2.64553 D25 0.85117 -0.00015 -0.00541 -0.05472 -0.06033 0.79084 D26 -1.21804 -0.00085 -0.00439 -0.07309 -0.07755 -1.29559 D27 2.99593 0.00045 -0.00192 -0.04465 -0.04667 2.94926 D28 2.99593 0.00045 -0.00192 -0.04465 -0.04667 2.94926 D29 0.92672 -0.00024 -0.00090 -0.06302 -0.06390 0.86282 D30 -1.14249 0.00106 0.00158 -0.03457 -0.03302 -1.17552 D31 -1.21804 -0.00085 -0.00439 -0.07309 -0.07755 -1.29559 D32 2.99594 -0.00154 -0.00337 -0.09147 -0.09477 2.90117 D33 0.92672 -0.00024 -0.00090 -0.06302 -0.06390 0.86282 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.100677 0.001800 NO RMS Displacement 0.033921 0.001200 NO Predicted change in Energy=-5.906740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566226 1.276669 0.689800 2 6 0 0.930874 2.460410 0.658477 3 6 0 -0.458829 2.549525 0.200074 4 6 0 -1.214064 1.443743 0.087100 5 1 0 2.607220 1.211087 1.000336 6 1 0 1.439828 3.374845 0.956297 7 1 0 -0.868516 3.530893 -0.030135 8 1 0 -2.255058 1.509327 -0.223436 9 6 0 -0.648192 0.094372 0.478515 10 1 0 -1.168779 -0.716084 -0.044114 11 1 0 -0.828896 -0.059805 1.555742 12 6 0 0.864155 0.024916 0.205620 13 1 0 1.031798 -0.070349 -0.880504 14 1 0 1.295420 -0.870489 0.667412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343836 0.000000 3 C 2.441483 1.466066 0.000000 4 C 2.849767 2.441483 1.343836 0.000000 5 H 1.088302 2.118446 3.439839 3.935777 0.000000 6 H 2.118806 1.088082 2.204070 3.395261 2.458982 7 H 3.395261 2.204070 1.088082 2.118806 4.303965 8 H 3.935777 3.439839 2.118446 1.088302 5.022779 9 C 2.519150 2.850258 2.478137 1.514668 3.480956 10 H 3.462650 3.871988 3.350800 2.164284 4.366123 11 H 2.876218 3.202087 2.963678 2.136802 3.705473 12 C 1.514668 2.478137 2.850258 2.519150 2.253186 13 H 2.136802 2.963678 3.202087 2.876218 2.767958 14 H 2.164284 3.350800 3.871988 3.462650 2.482864 6 7 8 9 10 6 H 0.000000 7 H 2.515125 0.000000 8 H 4.303965 2.458982 0.000000 9 C 3.917857 3.480939 2.253186 0.000000 10 H 4.953923 4.257601 2.482864 1.095898 0.000000 11 H 4.159719 3.925517 2.767958 1.103106 1.762318 12 C 3.480939 3.917857 3.480956 1.538341 2.178134 13 H 3.925517 4.159719 3.705473 2.167125 2.441118 14 H 4.257601 4.953923 4.366123 2.178134 2.569511 11 12 13 14 11 H 0.000000 12 C 2.167125 0.000000 13 H 3.065548 1.103106 0.000000 14 H 2.441118 1.095898 1.762318 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 -0.050782 1.423978 0.110262 2 6 0 0.050782 0.731272 1.257319 3 6 0 -0.050782 -0.731272 1.257319 4 6 0 0.050782 -1.423978 0.110262 5 1 0 -0.006538 2.511381 0.110263 6 1 0 0.193407 1.242601 2.207120 7 1 0 -0.193407 -1.242601 2.207120 8 1 0 0.006538 -2.511381 0.110263 9 6 0 0.318783 -0.700000 -1.192907 10 1 0 -0.040946 -1.284103 -2.047548 11 1 0 1.410258 -0.600472 -1.317879 12 6 0 -0.318783 0.700000 -1.192907 13 1 0 -1.410258 0.600472 -1.317879 14 1 0 0.040946 1.284103 -2.047548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0646687 5.0459235 2.6898949 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7385831468 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.04D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "Cyclohexadiene_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004153 Ang= 0.48 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=24192598. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418798616 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0102 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 0.000096197 -0.000312504 -0.000369535 2 6 0.000460443 0.000001087 0.000536306 3 6 -0.000455820 0.000087204 -0.000533157 4 6 -0.000129642 -0.000326224 0.000346756 5 1 -0.000287235 -0.000166560 -0.000306093 6 1 0.000065837 -0.000231755 -0.000082976 7 1 -0.000089959 -0.000228930 0.000066547 8 1 0.000267154 -0.000216934 0.000292416 9 6 0.000327356 0.001563578 -0.000386793 10 1 0.000228061 -0.000206901 0.000029700 11 1 -0.000738960 -0.000639942 0.000160313 12 6 -0.000163919 0.001557744 0.000498110 13 1 0.000668771 -0.000700513 -0.000208118 14 1 -0.000248286 -0.000179349 -0.000043475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563578 RMS 0.000477618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827606 RMS 0.000260568 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.54D-04 DEPred=-5.91D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 8.4853D-01 9.1933D-01 Trust test= 1.11D+00 RLast= 3.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00807 0.00872 0.01277 0.01496 Eigenvalues --- 0.01623 0.01931 0.03719 0.04044 0.05414 Eigenvalues --- 0.05509 0.08942 0.09042 0.09445 0.11862 Eigenvalues --- 0.15709 0.15957 0.15998 0.16110 0.20288 Eigenvalues --- 0.20729 0.21999 0.26882 0.27417 0.27825 Eigenvalues --- 0.28831 0.36053 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37293 0.37854 0.50950 Eigenvalues --- 0.54140 RFO step: Lambda=-1.01650885D-04 EMin= 3.73996985D-03 Quartic linear search produced a step of 0.30119. Iteration 1 RMS(Cart)= 0.02288245 RMS(Int)= 0.00031327 Iteration 2 RMS(Cart)= 0.00033378 RMS(Int)= 0.00009950 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009950 ClnCor: largest displacement from symmetrization is 3.48D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53948 -0.00010 0.00119 -0.00160 -0.00036 2.53912 R2 2.05659 -0.00035 0.00073 -0.00152 -0.00078 2.05581 R3 2.86231 -0.00083 -0.00277 -0.00168 -0.00450 2.85780 R4 2.77046 0.00068 -0.00395 0.00445 0.00060 2.77106 R5 2.05618 -0.00019 0.00087 -0.00106 -0.00019 2.05599 R6 2.53948 -0.00010 0.00119 -0.00160 -0.00036 2.53912 R7 2.05618 -0.00019 0.00087 -0.00106 -0.00019 2.05599 R8 2.05659 -0.00035 0.00073 -0.00152 -0.00078 2.05581 R9 2.86231 -0.00083 -0.00277 -0.00168 -0.00450 2.85780 R10 2.07095 0.00003 0.00090 -0.00023 0.00067 2.07162 R11 2.08457 0.00037 0.00289 -0.00052 0.00237 2.08694 R12 2.90704 -0.00006 0.00060 0.00032 0.00085 2.90789 R13 2.08457 0.00037 0.00289 -0.00052 0.00237 2.08694 R14 2.07095 0.00003 0.00090 -0.00023 0.00067 2.07162 A1 2.10827 0.00025 0.00164 -0.00091 0.00081 2.10908 A2 2.09598 0.00000 0.00023 0.00305 0.00299 2.09897 A3 2.07690 -0.00024 -0.00230 -0.00177 -0.00400 2.07291 A4 2.10481 -0.00013 0.00212 -0.00019 0.00182 2.10663 A5 2.10919 -0.00010 -0.00145 -0.00079 -0.00221 2.10698 A6 2.06905 0.00023 -0.00057 0.00084 0.00030 2.06935 A7 2.10481 -0.00013 0.00212 -0.00019 0.00182 2.10663 A8 2.06905 0.00023 -0.00057 0.00084 0.00030 2.06935 A9 2.10919 -0.00010 -0.00145 -0.00079 -0.00221 2.10698 A10 2.10827 0.00025 0.00164 -0.00091 0.00081 2.10908 A11 2.09598 0.00000 0.00023 0.00305 0.00299 2.09897 A12 2.07690 -0.00024 -0.00230 -0.00177 -0.00400 2.07291 A13 1.93705 0.00012 -0.00008 -0.00099 -0.00092 1.93614 A14 1.89196 -0.00008 0.00182 -0.00042 0.00136 1.89332 A15 1.94085 0.00017 0.00529 0.00476 0.00963 1.95047 A16 1.85931 -0.00026 -0.00782 -0.00173 -0.00959 1.84973 A17 1.92732 -0.00026 0.00081 -0.00781 -0.00692 1.92040 A18 1.90495 0.00030 -0.00042 0.00619 0.00579 1.91074 A19 1.94085 0.00017 0.00529 0.00476 0.00963 1.95047 A20 1.89196 -0.00008 0.00182 -0.00042 0.00136 1.89332 A21 1.93705 0.00012 -0.00008 -0.00099 -0.00092 1.93614 A22 1.90495 0.00030 -0.00042 0.00619 0.00579 1.91074 A23 1.92732 -0.00026 0.00081 -0.00781 -0.00692 1.92040 A24 1.85931 -0.00026 -0.00782 -0.00173 -0.00959 1.84973 D1 3.10850 0.00011 -0.00906 0.00196 -0.00714 3.10136 D2 -0.01529 0.00008 -0.01383 0.01180 -0.00208 -0.01737 D3 0.03600 0.00002 0.00060 -0.00431 -0.00371 0.03230 D4 -3.08778 0.00000 -0.00417 0.00552 0.00135 -3.08643 D5 -0.56392 0.00010 0.01314 0.01586 0.02901 -0.53491 D6 1.53023 0.00053 0.01690 0.02612 0.04302 1.57325 D7 -2.71677 0.00023 0.00846 0.02323 0.03171 -2.68506 D8 2.64553 0.00000 0.02255 0.00967 0.03219 2.67772 D9 -1.54350 0.00042 0.02631 0.01993 0.04619 -1.49731 D10 0.49268 0.00012 0.01786 0.01704 0.03489 0.52757 D11 0.25888 -0.00006 -0.00824 -0.00214 -0.01041 0.24847 D12 -2.90012 -0.00004 -0.00359 -0.01177 -0.01538 -2.91550 D13 -2.90012 -0.00004 -0.00359 -0.01177 -0.01538 -2.91550 D14 0.22407 -0.00002 0.00106 -0.02140 -0.02035 0.20372 D15 3.10850 0.00011 -0.00906 0.00196 -0.00714 3.10136 D16 0.03600 0.00002 0.00060 -0.00431 -0.00371 0.03230 D17 -0.01529 0.00008 -0.01383 0.01180 -0.00208 -0.01737 D18 -3.08778 0.00000 -0.00417 0.00552 0.00135 -3.08643 D19 -2.71677 0.00023 0.00846 0.02323 0.03171 -2.68506 D20 1.53023 0.00053 0.01690 0.02612 0.04302 1.57325 D21 -0.56392 0.00010 0.01314 0.01586 0.02901 -0.53491 D22 0.49268 0.00012 0.01786 0.01704 0.03489 0.52757 D23 -1.54350 0.00042 0.02631 0.01993 0.04619 -1.49731 D24 2.64553 0.00000 0.02255 0.00967 0.03219 2.67772 D25 0.79084 0.00002 -0.01817 -0.02053 -0.03877 0.75207 D26 -1.29559 -0.00018 -0.02336 -0.02694 -0.05033 -1.34591 D27 2.94926 0.00011 -0.01406 -0.02401 -0.03814 2.91112 D28 2.94926 0.00011 -0.01406 -0.02401 -0.03814 2.91112 D29 0.86282 -0.00009 -0.01925 -0.03042 -0.04969 0.81314 D30 -1.17552 0.00020 -0.00995 -0.02749 -0.03750 -1.21302 D31 -1.29559 -0.00018 -0.02336 -0.02694 -0.05033 -1.34591 D32 2.90117 -0.00038 -0.02854 -0.03335 -0.06188 2.83929 D33 0.86282 -0.00009 -0.01925 -0.03042 -0.04969 0.81314 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.072611 0.001800 NO RMS Displacement 0.022871 0.001200 NO Predicted change in Energy=-8.840229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569677 1.281350 0.682272 2 6 0 0.933542 2.464468 0.651562 3 6 0 -0.461086 2.553337 0.207270 4 6 0 -1.217036 1.448212 0.094954 5 1 0 2.615262 1.217767 0.975886 6 1 0 1.448392 3.379883 0.935545 7 1 0 -0.876586 3.535310 -0.009045 8 1 0 -2.262451 1.515056 -0.198544 9 6 0 -0.650400 0.096227 0.466521 10 1 0 -1.158551 -0.705549 -0.081848 11 1 0 -0.857164 -0.088162 1.535567 12 6 0 0.866499 0.025673 0.217706 13 1 0 1.056879 -0.102861 -0.862499 14 1 0 1.286207 -0.861652 0.705837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343644 0.000000 3 C 2.442863 1.466384 0.000000 4 C 2.852816 2.442863 1.343644 0.000000 5 H 1.087888 2.118403 3.440703 3.938992 0.000000 6 H 2.117239 1.087981 2.204466 3.397420 2.457226 7 H 3.397420 2.204466 1.087981 2.117239 4.305125 8 H 3.938992 3.440703 2.118403 1.087888 5.025908 9 C 2.525828 2.855114 2.477992 1.512284 3.490251 10 H 3.460474 3.868301 3.345204 2.161797 4.365732 11 H 2.914315 3.240989 2.983080 2.136660 3.751858 12 C 1.512284 2.477992 2.855114 2.525828 2.248132 13 H 2.136660 2.983080 3.240989 2.914315 2.748140 14 H 2.161797 3.345204 3.868301 3.460474 2.482599 6 7 8 9 10 6 H 0.000000 7 H 2.514345 0.000000 8 H 4.305125 2.457226 0.000000 9 C 3.925215 3.479169 2.248132 0.000000 10 H 4.951970 4.250846 2.482599 1.096253 0.000000 11 H 4.207488 3.939004 2.748140 1.104359 1.757279 12 C 3.479169 3.925215 3.490251 1.538788 2.173764 13 H 3.939004 4.207488 3.751858 2.172724 2.425032 14 H 4.250846 4.951970 4.365732 2.173764 2.573259 11 12 13 14 11 H 0.000000 12 C 2.172724 0.000000 13 H 3.068305 1.104359 0.000000 14 H 2.425032 1.096253 1.757279 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 -0.048659 1.425578 0.112611 2 6 0 0.048659 0.731575 1.259026 3 6 0 -0.048659 -0.731575 1.259026 4 6 0 0.048659 -1.425578 0.112611 5 1 0 -0.014075 2.512915 0.114245 6 1 0 0.180133 1.244201 2.209622 7 1 0 -0.180133 -1.244201 2.209622 8 1 0 0.014075 -2.512915 0.114245 9 6 0 0.302534 -0.707418 -1.193834 10 1 0 -0.089596 -1.283506 -2.040078 11 1 0 1.393705 -0.641257 -1.350609 12 6 0 -0.302534 0.707418 -1.193834 13 1 0 -1.393705 0.641257 -1.350609 14 1 0 0.089596 1.283506 -2.040078 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0570535 5.0457567 2.6790895 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6321209170 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.01D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "Cyclohexadiene_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003011 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=24192598. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418901221 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0102 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 -0.000179875 0.000146647 -0.000209234 2 6 0.000703969 0.000020311 0.000011645 3 6 -0.000697962 0.000094403 -0.000007554 4 6 0.000193410 0.000111848 0.000218453 5 1 -0.000059279 -0.000022280 0.000066813 6 1 -0.000079755 -0.000104664 -0.000034200 7 1 0.000068275 -0.000114575 0.000026381 8 1 0.000056879 -0.000023538 -0.000068447 9 6 -0.000383081 -0.000099927 0.000351101 10 1 0.000024227 -0.000005089 -0.000118150 11 1 0.000004224 0.000074142 -0.000368943 12 6 0.000371872 -0.000114143 -0.000358735 13 1 0.000002160 0.000047779 0.000373291 14 1 -0.000025065 -0.000010915 0.000117579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703969 RMS 0.000224344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440967 RMS 0.000104826 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -1.03D-04 DEPred=-8.84D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.4270D+00 5.8186D-01 Trust test= 1.16D+00 RLast= 1.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00290 0.00803 0.00868 0.01278 0.01493 Eigenvalues --- 0.01685 0.01928 0.03664 0.03975 0.05379 Eigenvalues --- 0.05669 0.09042 0.09142 0.09499 0.11945 Eigenvalues --- 0.15727 0.15954 0.15997 0.16138 0.20414 Eigenvalues --- 0.20987 0.21999 0.27032 0.27506 0.27836 Eigenvalues --- 0.28836 0.36618 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37333 0.37891 0.50988 Eigenvalues --- 0.54230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.18083655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19017 -0.19017 Iteration 1 RMS(Cart)= 0.00767516 RMS(Int)= 0.00003470 Iteration 2 RMS(Cart)= 0.00003490 RMS(Int)= 0.00001977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001977 ClnCor: largest displacement from symmetrization is 1.60D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53912 -0.00012 -0.00007 -0.00032 -0.00038 2.53874 R2 2.05581 -0.00004 -0.00015 0.00005 -0.00010 2.05571 R3 2.85780 -0.00003 -0.00086 0.00050 -0.00036 2.85744 R4 2.77106 0.00044 0.00011 0.00102 0.00115 2.77222 R5 2.05599 -0.00014 -0.00004 -0.00033 -0.00036 2.05562 R6 2.53912 -0.00012 -0.00007 -0.00032 -0.00038 2.53874 R7 2.05599 -0.00014 -0.00004 -0.00033 -0.00036 2.05562 R8 2.05581 -0.00004 -0.00015 0.00005 -0.00010 2.05571 R9 2.85780 -0.00003 -0.00086 0.00050 -0.00036 2.85744 R10 2.07162 0.00005 0.00013 0.00016 0.00029 2.07191 R11 2.08694 -0.00037 0.00045 -0.00129 -0.00084 2.08610 R12 2.90789 0.00026 0.00016 0.00133 0.00147 2.90936 R13 2.08694 -0.00037 0.00045 -0.00129 -0.00084 2.08610 R14 2.07162 0.00005 0.00013 0.00016 0.00029 2.07191 A1 2.10908 -0.00004 0.00015 -0.00084 -0.00067 2.10841 A2 2.09897 0.00012 0.00057 0.00164 0.00216 2.10113 A3 2.07291 -0.00007 -0.00076 -0.00064 -0.00138 2.07153 A4 2.10663 -0.00006 0.00035 0.00019 0.00051 2.10714 A5 2.10698 0.00005 -0.00042 0.00028 -0.00014 2.10685 A6 2.06935 0.00001 0.00006 -0.00036 -0.00029 2.06905 A7 2.10663 -0.00006 0.00035 0.00019 0.00051 2.10714 A8 2.06935 0.00001 0.00006 -0.00036 -0.00029 2.06905 A9 2.10698 0.00005 -0.00042 0.00028 -0.00014 2.10685 A10 2.10908 -0.00004 0.00015 -0.00084 -0.00067 2.10841 A11 2.09897 0.00012 0.00057 0.00164 0.00216 2.10113 A12 2.07291 -0.00007 -0.00076 -0.00064 -0.00138 2.07153 A13 1.93614 0.00005 -0.00017 -0.00045 -0.00059 1.93555 A14 1.89332 -0.00007 0.00026 -0.00103 -0.00077 1.89255 A15 1.95047 -0.00002 0.00183 0.00111 0.00286 1.95333 A16 1.84973 0.00002 -0.00182 0.00095 -0.00088 1.84885 A17 1.92040 -0.00002 -0.00132 -0.00007 -0.00136 1.91904 A18 1.91074 0.00005 0.00110 -0.00055 0.00056 1.91130 A19 1.95047 -0.00002 0.00183 0.00111 0.00286 1.95333 A20 1.89332 -0.00007 0.00026 -0.00103 -0.00077 1.89255 A21 1.93614 0.00005 -0.00017 -0.00045 -0.00059 1.93555 A22 1.91074 0.00005 0.00110 -0.00055 0.00056 1.91130 A23 1.92040 -0.00002 -0.00132 -0.00007 -0.00136 1.91904 A24 1.84973 0.00002 -0.00182 0.00095 -0.00088 1.84885 D1 3.10136 0.00011 -0.00136 0.00611 0.00475 3.10611 D2 -0.01737 0.00003 -0.00040 0.00054 0.00014 -0.01723 D3 0.03230 0.00007 -0.00070 0.00370 0.00299 0.03529 D4 -3.08643 -0.00001 0.00026 -0.00187 -0.00162 -3.08805 D5 -0.53491 0.00005 0.00552 0.00392 0.00944 -0.52547 D6 1.57325 0.00005 0.00818 0.00324 0.01142 1.58467 D7 -2.68506 0.00006 0.00603 0.00354 0.00958 -2.67548 D8 2.67772 0.00000 0.00612 0.00157 0.00769 2.68542 D9 -1.49731 0.00000 0.00878 0.00089 0.00967 -1.48764 D10 0.52757 0.00001 0.00664 0.00119 0.00783 0.53540 D11 0.24847 -0.00010 -0.00198 -0.00790 -0.00988 0.23859 D12 -2.91550 -0.00003 -0.00292 -0.00244 -0.00537 -2.92087 D13 -2.91550 -0.00003 -0.00292 -0.00244 -0.00537 -2.92087 D14 0.20372 0.00005 -0.00387 0.00302 -0.00085 0.20286 D15 3.10136 0.00011 -0.00136 0.00611 0.00475 3.10611 D16 0.03230 0.00007 -0.00070 0.00370 0.00299 0.03529 D17 -0.01737 0.00003 -0.00040 0.00054 0.00014 -0.01723 D18 -3.08643 -0.00001 0.00026 -0.00187 -0.00162 -3.08805 D19 -2.68506 0.00006 0.00603 0.00354 0.00958 -2.67548 D20 1.57325 0.00005 0.00818 0.00324 0.01142 1.58467 D21 -0.53491 0.00005 0.00552 0.00392 0.00944 -0.52547 D22 0.52757 0.00001 0.00664 0.00119 0.00783 0.53540 D23 -1.49731 0.00000 0.00878 0.00089 0.00967 -1.48764 D24 2.67772 0.00000 0.00612 0.00157 0.00769 2.68542 D25 0.75207 -0.00011 -0.00737 -0.00794 -0.01532 0.73675 D26 -1.34591 -0.00004 -0.00957 -0.00700 -0.01657 -1.36248 D27 2.91112 -0.00008 -0.00725 -0.00779 -0.01505 2.89607 D28 2.91112 -0.00008 -0.00725 -0.00779 -0.01505 2.89607 D29 0.81314 -0.00001 -0.00945 -0.00684 -0.01630 0.79684 D30 -1.21302 -0.00005 -0.00713 -0.00764 -0.01478 -1.22780 D31 -1.34591 -0.00004 -0.00957 -0.00700 -0.01657 -1.36248 D32 2.83929 0.00002 -0.01177 -0.00605 -0.01781 2.82148 D33 0.81314 -0.00001 -0.00945 -0.00684 -0.01630 0.79684 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.025389 0.001800 NO RMS Displacement 0.007674 0.001200 NO Predicted change in Energy=-7.631886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570753 1.282989 0.678697 2 6 0 0.935401 2.466276 0.647042 3 6 0 -0.462763 2.555005 0.211914 4 6 0 -1.217949 1.449697 0.098640 5 1 0 2.617058 1.220107 0.969698 6 1 0 1.451687 3.381771 0.927405 7 1 0 -0.879695 3.536948 -0.000780 8 1 0 -2.264016 1.517125 -0.192199 9 6 0 -0.651477 0.095744 0.462433 10 1 0 -1.156296 -0.702045 -0.095059 11 1 0 -0.865289 -0.097234 1.528112 12 6 0 0.867505 0.024791 0.221746 13 1 0 1.063985 -0.113237 -0.855738 14 1 0 1.284281 -0.858879 0.719272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343444 0.000000 3 C 2.443583 1.466994 0.000000 4 C 2.853264 2.443583 1.343444 0.000000 5 H 1.087837 2.117785 3.441146 3.939383 0.000000 6 H 2.116818 1.087789 2.204674 3.398046 2.456149 7 H 3.398046 2.204674 1.087789 2.116818 4.305446 8 H 3.939383 3.441146 2.117785 1.087837 5.026242 9 C 2.528760 2.858617 2.479181 1.512093 3.493542 10 H 3.460615 3.868355 3.344187 2.161322 4.366530 11 H 2.925888 3.254283 2.988105 2.135592 3.764832 12 C 1.512093 2.479181 2.858617 2.528760 2.247031 13 H 2.135592 2.988105 3.254283 2.925888 2.742637 14 H 2.161322 3.344187 3.868355 3.460615 2.482175 6 7 8 9 10 6 H 0.000000 7 H 2.514150 0.000000 8 H 4.305446 2.456149 0.000000 9 C 3.929055 3.479732 2.247031 0.000000 10 H 4.952228 4.249053 2.482175 1.096406 0.000000 11 H 4.222878 3.942714 2.742637 1.103914 1.756464 12 C 3.479732 3.929055 3.493542 1.539568 2.173575 13 H 3.942714 4.222878 3.764832 2.173490 2.419705 14 H 4.249053 4.952228 4.366530 2.173575 2.577625 11 12 13 14 11 H 0.000000 12 C 2.173490 0.000000 13 H 3.066772 1.103914 0.000000 14 H 2.419705 1.096406 1.756464 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 -0.046716 1.425867 0.113580 2 6 0 0.046716 0.732008 1.260172 3 6 0 -0.046716 -0.732008 1.260172 4 6 0 0.046716 -1.425867 0.113580 5 1 0 -0.010504 2.513099 0.115858 6 1 0 0.176383 1.244639 2.210793 7 1 0 -0.176383 -1.244639 2.210793 8 1 0 0.010504 -2.513099 0.115858 9 6 0 0.295996 -0.710601 -1.195114 10 1 0 -0.108177 -1.284264 -2.037528 11 1 0 1.386012 -0.655929 -1.360949 12 6 0 -0.295996 0.710601 -1.195114 13 1 0 -1.386012 0.655929 -1.360949 14 1 0 0.108177 1.284264 -2.037528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546101 5.0418178 2.6740111 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5635902693 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "Cyclohexadiene_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001537 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=24192598. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418910080 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0102 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 -0.000156254 0.000126856 -0.000021418 2 6 0.000122738 -0.000081453 0.000293092 3 6 -0.000129473 -0.000047178 -0.000297680 4 6 0.000168552 0.000108023 0.000029795 5 1 0.000029699 -0.000014915 -0.000013397 6 1 -0.000002306 0.000000456 -0.000053673 7 1 0.000002141 -0.000003602 0.000053561 8 1 -0.000031142 -0.000012649 0.000012414 9 6 -0.000208479 -0.000140230 0.000262133 10 1 0.000017322 0.000056179 -0.000048501 11 1 0.000000787 0.000053030 -0.000127600 12 6 0.000193688 -0.000142231 -0.000272206 13 1 0.000004274 0.000043623 0.000131047 14 1 -0.000011548 0.000054091 0.000052434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297680 RMS 0.000121397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143780 RMS 0.000045012 Search for a local minimum. Step number 5 out of a maximum of 81 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 2 3 4 5 DE= -8.86D-06 DEPred=-7.63D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 1.4270D+00 1.8058D-01 Trust test= 1.16D+00 RLast= 6.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00802 0.00889 0.01277 0.01546 Eigenvalues --- 0.01906 0.01928 0.03650 0.04171 0.05373 Eigenvalues --- 0.05569 0.09034 0.09169 0.09596 0.11968 Eigenvalues --- 0.15689 0.15956 0.15998 0.16141 0.20464 Eigenvalues --- 0.20729 0.21999 0.26975 0.27529 0.27842 Eigenvalues --- 0.28050 0.35822 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37308 0.37958 0.51003 Eigenvalues --- 0.54081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.98091387D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89263 0.16211 -0.05474 Iteration 1 RMS(Cart)= 0.00110664 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000483 ClnCor: largest displacement from symmetrization is 5.48D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53874 -0.00010 0.00002 -0.00021 -0.00018 2.53856 R2 2.05571 0.00003 -0.00003 0.00006 0.00003 2.05574 R3 2.85744 0.00002 -0.00021 0.00029 0.00008 2.85752 R4 2.77222 0.00009 -0.00009 0.00052 0.00043 2.77265 R5 2.05562 -0.00001 0.00003 -0.00012 -0.00009 2.05553 R6 2.53874 -0.00010 0.00002 -0.00021 -0.00018 2.53856 R7 2.05562 -0.00001 0.00003 -0.00012 -0.00009 2.05553 R8 2.05571 0.00003 -0.00003 0.00006 0.00003 2.05574 R9 2.85744 0.00002 -0.00021 0.00029 0.00008 2.85752 R10 2.07191 -0.00003 0.00001 -0.00008 -0.00008 2.07183 R11 2.08610 -0.00013 0.00022 -0.00065 -0.00043 2.08567 R12 2.90936 0.00014 -0.00011 0.00078 0.00066 2.91003 R13 2.08610 -0.00013 0.00022 -0.00065 -0.00043 2.08567 R14 2.07191 -0.00003 0.00001 -0.00008 -0.00008 2.07183 A1 2.10841 -0.00002 0.00012 -0.00024 -0.00012 2.10830 A2 2.10113 0.00007 -0.00007 0.00053 0.00045 2.10159 A3 2.07153 -0.00005 -0.00007 -0.00030 -0.00037 2.07116 A4 2.10714 -0.00003 0.00005 -0.00023 -0.00019 2.10696 A5 2.10685 0.00002 -0.00011 0.00022 0.00012 2.10697 A6 2.06905 0.00000 0.00005 -0.00004 0.00001 2.06907 A7 2.10714 -0.00003 0.00005 -0.00023 -0.00019 2.10696 A8 2.06905 0.00000 0.00005 -0.00004 0.00001 2.06907 A9 2.10685 0.00002 -0.00011 0.00022 0.00012 2.10697 A10 2.10841 -0.00002 0.00012 -0.00024 -0.00012 2.10830 A11 2.10113 0.00007 -0.00007 0.00053 0.00045 2.10159 A12 2.07153 -0.00005 -0.00007 -0.00030 -0.00037 2.07116 A13 1.93555 0.00000 0.00001 -0.00047 -0.00045 1.93510 A14 1.89255 0.00000 0.00016 -0.00024 -0.00009 1.89246 A15 1.95333 -0.00006 0.00022 -0.00012 0.00008 1.95341 A16 1.84885 0.00001 -0.00043 0.00075 0.00032 1.84917 A17 1.91904 0.00001 -0.00023 0.00000 -0.00023 1.91881 A18 1.91130 0.00004 0.00026 0.00014 0.00040 1.91169 A19 1.95333 -0.00006 0.00022 -0.00012 0.00008 1.95341 A20 1.89255 0.00000 0.00016 -0.00024 -0.00009 1.89246 A21 1.93555 0.00000 0.00001 -0.00047 -0.00045 1.93510 A22 1.91130 0.00004 0.00026 0.00014 0.00040 1.91169 A23 1.91904 0.00001 -0.00023 0.00000 -0.00023 1.91881 A24 1.84885 0.00001 -0.00043 0.00075 0.00032 1.84917 D1 3.10611 -0.00005 -0.00090 -0.00132 -0.00223 3.10389 D2 -0.01723 0.00002 -0.00013 0.00123 0.00110 -0.01613 D3 0.03529 -0.00003 -0.00052 -0.00124 -0.00176 0.03353 D4 -3.08805 0.00004 0.00025 0.00131 0.00156 -3.08649 D5 -0.52547 -0.00001 0.00057 0.00094 0.00151 -0.52395 D6 1.58467 0.00000 0.00113 0.00087 0.00200 1.58666 D7 -2.67548 0.00001 0.00071 0.00137 0.00208 -2.67340 D8 2.68542 0.00000 0.00094 0.00102 0.00196 2.68738 D9 -1.48764 0.00001 0.00149 0.00095 0.00244 -1.48519 D10 0.53540 0.00002 0.00107 0.00146 0.00253 0.53793 D11 0.23859 0.00008 0.00049 0.00148 0.00197 0.24056 D12 -2.92087 0.00001 -0.00027 -0.00102 -0.00128 -2.92215 D13 -2.92087 0.00001 -0.00027 -0.00102 -0.00128 -2.92215 D14 0.20286 -0.00006 -0.00102 -0.00351 -0.00453 0.19833 D15 3.10611 -0.00005 -0.00090 -0.00132 -0.00223 3.10389 D16 0.03529 -0.00003 -0.00052 -0.00124 -0.00176 0.03353 D17 -0.01723 0.00002 -0.00013 0.00123 0.00110 -0.01613 D18 -3.08805 0.00004 0.00025 0.00131 0.00156 -3.08649 D19 -2.67548 0.00001 0.00071 0.00137 0.00208 -2.67340 D20 1.58467 0.00000 0.00113 0.00087 0.00200 1.58666 D21 -0.52547 -0.00001 0.00057 0.00094 0.00151 -0.52395 D22 0.53540 0.00002 0.00107 0.00146 0.00253 0.53793 D23 -1.48764 0.00001 0.00149 0.00095 0.00244 -1.48519 D24 2.68542 0.00000 0.00094 0.00102 0.00196 2.68738 D25 0.73675 0.00001 -0.00048 -0.00092 -0.00140 0.73535 D26 -1.36248 0.00002 -0.00098 -0.00063 -0.00160 -1.36408 D27 2.89607 -0.00002 -0.00047 -0.00161 -0.00209 2.89398 D28 2.89607 -0.00002 -0.00047 -0.00161 -0.00209 2.89398 D29 0.79684 -0.00001 -0.00097 -0.00132 -0.00229 0.79455 D30 -1.22780 -0.00006 -0.00047 -0.00231 -0.00278 -1.23058 D31 -1.36248 0.00002 -0.00098 -0.00063 -0.00160 -1.36408 D32 2.82148 0.00004 -0.00148 -0.00033 -0.00181 2.81967 D33 0.79684 -0.00001 -0.00097 -0.00132 -0.00229 0.79455 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003612 0.001800 NO RMS Displacement 0.001107 0.001200 YES Predicted change in Energy=-9.113115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570752 1.283135 0.678548 2 6 0 0.935360 2.466307 0.647564 3 6 0 -0.462717 2.555068 0.211395 4 6 0 -1.217933 1.449830 0.098799 5 1 0 2.617434 1.220446 0.968286 6 1 0 1.452116 3.382006 0.926196 7 1 0 -0.880103 3.537140 0.000445 8 1 0 -2.264359 1.517399 -0.190765 9 6 0 -0.651728 0.095563 0.462019 10 1 0 -1.156143 -0.701406 -0.096930 11 1 0 -0.866607 -0.098210 1.527105 12 6 0 0.867735 0.024557 0.222145 13 1 0 1.065191 -0.114415 -0.854808 14 1 0 1.284188 -0.858362 0.721183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343347 0.000000 3 C 2.443571 1.467223 0.000000 4 C 2.853184 2.443571 1.343347 0.000000 5 H 1.087852 2.117641 3.441138 3.939373 0.000000 6 H 2.116758 1.087739 2.204848 3.398095 2.456029 7 H 3.398095 2.204848 1.087739 2.116758 4.305409 8 H 3.939373 3.441138 2.117641 1.087852 5.026279 9 C 2.529156 2.858969 2.479456 1.512136 3.494150 10 H 3.460596 3.868213 3.343730 2.161006 4.366701 11 H 2.927265 3.255369 2.988997 2.135396 3.766918 12 C 1.512136 2.479456 2.858969 2.529156 2.246847 13 H 2.135396 2.988997 3.255369 2.927265 2.741346 14 H 2.161006 3.343730 3.868213 3.460596 2.481944 6 7 8 9 10 6 H 0.000000 7 H 2.514026 0.000000 8 H 4.305409 2.456029 0.000000 9 C 3.929673 3.479893 2.246847 0.000000 10 H 4.952177 4.248642 2.481944 1.096366 0.000000 11 H 4.224864 3.942923 2.741346 1.103689 1.756464 12 C 3.479893 3.929673 3.494150 1.539919 2.173687 13 H 3.942923 4.224864 3.766918 2.173922 2.419352 14 H 4.248642 4.952177 4.366701 2.173687 2.578597 11 12 13 14 11 H 0.000000 12 C 2.173922 0.000000 13 H 3.066858 1.103689 0.000000 14 H 2.419352 1.096366 1.756464 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 -0.047108 1.425814 0.113724 2 6 0 0.047108 0.732097 1.260224 3 6 0 -0.047108 -0.732097 1.260224 4 6 0 0.047108 -1.425814 0.113724 5 1 0 -0.012402 2.513109 0.116169 6 1 0 0.174888 1.244787 2.211011 7 1 0 -0.174888 -1.244787 2.211011 8 1 0 0.012402 -2.513109 0.116169 9 6 0 0.295778 -0.710882 -1.195317 10 1 0 -0.109824 -1.284612 -2.036945 11 1 0 1.385481 -0.657150 -1.362023 12 6 0 -0.295778 0.710882 -1.195317 13 1 0 -1.385481 0.657150 -1.362023 14 1 0 0.109824 1.284612 -2.036945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540846 5.0412235 2.6734993 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5538112467 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "Cyclohexadiene_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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(RB3LYP) = -233.418910711 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0102 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 -0.000081864 0.000044619 0.000010371 2 6 0.000018791 -0.000028053 -0.000073432 3 6 -0.000021888 -0.000031086 0.000071323 4 6 0.000086109 0.000036460 -0.000007480 5 1 0.000018266 -0.000019037 0.000031895 6 1 -0.000009805 0.000012202 0.000024867 7 1 0.000011117 0.000012848 -0.000023973 8 1 -0.000020034 -0.000014714 -0.000033099 9 6 -0.000057404 -0.000027431 0.000042959 10 1 0.000001419 0.000009484 -0.000023997 11 1 0.000007440 0.000013786 -0.000017366 12 6 0.000054389 -0.000030148 -0.000045013 13 1 -0.000006026 0.000013218 0.000018329 14 1 -0.000000512 0.000007851 0.000024616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086109 RMS 0.000034515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029949 RMS 0.000012651 Search for a local minimum. Step number 6 out of a maximum of 81 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 2 3 4 5 6 DE= -6.30D-07 DEPred=-9.11D-07 R= 6.92D-01 Trust test= 6.92D-01 RLast= 1.20D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00254 0.00802 0.00900 0.01277 0.01568 Eigenvalues --- 0.01928 0.02425 0.03651 0.04039 0.05367 Eigenvalues --- 0.05372 0.09057 0.09169 0.09652 0.11968 Eigenvalues --- 0.15568 0.15956 0.15998 0.16100 0.19909 Eigenvalues --- 0.20472 0.21999 0.26869 0.27295 0.27841 Eigenvalues --- 0.28409 0.35271 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37341 0.38040 0.51003 Eigenvalues --- 0.53554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.37618764D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93650 0.11652 -0.07497 0.02195 Iteration 1 RMS(Cart)= 0.00022324 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000184 ClnCor: largest displacement from symmetrization is 2.80D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53856 -0.00003 0.00000 -0.00007 -0.00007 2.53849 R2 2.05574 0.00003 0.00001 0.00006 0.00007 2.05581 R3 2.85752 -0.00001 0.00007 -0.00007 0.00001 2.85753 R4 2.77265 -0.00003 0.00002 -0.00011 -0.00009 2.77256 R5 2.05553 0.00001 -0.00001 0.00004 0.00003 2.05556 R6 2.53856 -0.00003 0.00000 -0.00007 -0.00007 2.53849 R7 2.05553 0.00001 -0.00001 0.00004 0.00003 2.05556 R8 2.05574 0.00003 0.00001 0.00006 0.00007 2.05581 R9 2.85752 -0.00001 0.00007 -0.00007 0.00001 2.85753 R10 2.07183 0.00000 0.00001 -0.00001 -0.00001 2.07182 R11 2.08567 -0.00002 -0.00007 0.00000 -0.00007 2.08560 R12 2.91003 0.00002 0.00002 0.00008 0.00010 2.91012 R13 2.08567 -0.00002 -0.00007 0.00000 -0.00007 2.08560 R14 2.07183 0.00000 0.00001 -0.00001 -0.00001 2.07182 A1 2.10830 0.00001 -0.00005 0.00009 0.00004 2.10834 A2 2.10159 0.00002 0.00002 0.00009 0.00012 2.10170 A3 2.07116 -0.00003 0.00004 -0.00019 -0.00015 2.07101 A4 2.10696 0.00000 0.00000 -0.00005 -0.00005 2.10691 A5 2.10697 0.00001 0.00003 0.00006 0.00009 2.10706 A6 2.06907 -0.00001 -0.00002 0.00000 -0.00003 2.06904 A7 2.10696 0.00000 0.00000 -0.00005 -0.00005 2.10691 A8 2.06907 -0.00001 -0.00002 0.00000 -0.00003 2.06904 A9 2.10697 0.00001 0.00003 0.00006 0.00009 2.10706 A10 2.10830 0.00001 -0.00005 0.00009 0.00004 2.10834 A11 2.10159 0.00002 0.00002 0.00009 0.00012 2.10170 A12 2.07116 -0.00003 0.00004 -0.00019 -0.00015 2.07101 A13 1.93510 0.00000 0.00002 -0.00014 -0.00012 1.93497 A14 1.89246 0.00000 -0.00007 0.00012 0.00005 1.89251 A15 1.95341 -0.00002 -0.00006 -0.00012 -0.00018 1.95323 A16 1.84917 0.00001 0.00014 0.00010 0.00024 1.84941 A17 1.91881 0.00000 0.00009 -0.00008 0.00001 1.91882 A18 1.91169 0.00000 -0.00012 0.00015 0.00003 1.91172 A19 1.95341 -0.00002 -0.00006 -0.00012 -0.00018 1.95323 A20 1.89246 0.00000 -0.00007 0.00012 0.00005 1.89251 A21 1.93510 0.00000 0.00002 -0.00014 -0.00012 1.93497 A22 1.91169 0.00000 -0.00012 0.00015 0.00003 1.91172 A23 1.91881 0.00000 0.00009 -0.00008 0.00001 1.91882 A24 1.84917 0.00001 0.00014 0.00010 0.00024 1.84941 D1 3.10389 0.00001 0.00055 0.00006 0.00061 3.10450 D2 -0.01613 -0.00001 -0.00002 -0.00020 -0.00021 -0.01634 D3 0.03353 0.00001 0.00035 0.00014 0.00049 0.03402 D4 -3.08649 0.00000 -0.00021 -0.00012 -0.00033 -3.08682 D5 -0.52395 -0.00001 -0.00023 -0.00023 -0.00046 -0.52441 D6 1.58666 -0.00001 -0.00047 -0.00004 -0.00050 1.58616 D7 -2.67340 0.00000 -0.00032 0.00007 -0.00025 -2.67365 D8 2.68738 -0.00001 -0.00042 -0.00016 -0.00058 2.68680 D9 -1.48519 -0.00001 -0.00066 0.00003 -0.00063 -1.48582 D10 0.53793 0.00000 -0.00051 0.00014 -0.00037 0.53756 D11 0.24056 -0.00001 -0.00042 -0.00008 -0.00050 0.24006 D12 -2.92215 0.00000 0.00013 0.00018 0.00031 -2.92184 D13 -2.92215 0.00000 0.00013 0.00018 0.00031 -2.92184 D14 0.19833 0.00002 0.00069 0.00043 0.00112 0.19945 D15 3.10389 0.00001 0.00055 0.00006 0.00061 3.10450 D16 0.03353 0.00001 0.00035 0.00014 0.00049 0.03402 D17 -0.01613 -0.00001 -0.00002 -0.00020 -0.00021 -0.01634 D18 -3.08649 0.00000 -0.00021 -0.00012 -0.00033 -3.08682 D19 -2.67340 0.00000 -0.00032 0.00007 -0.00025 -2.67365 D20 1.58666 -0.00001 -0.00047 -0.00004 -0.00050 1.58616 D21 -0.52395 -0.00001 -0.00023 -0.00023 -0.00046 -0.52441 D22 0.53793 0.00000 -0.00051 0.00014 -0.00037 0.53756 D23 -1.48519 -0.00001 -0.00066 0.00003 -0.00063 -1.48582 D24 2.68738 -0.00001 -0.00042 -0.00016 -0.00058 2.68680 D25 0.73535 -0.00001 0.00013 0.00020 0.00033 0.73568 D26 -1.36408 0.00000 0.00033 0.00003 0.00036 -1.36372 D27 2.89398 -0.00001 0.00017 -0.00012 0.00005 2.89403 D28 2.89398 -0.00001 0.00017 -0.00012 0.00005 2.89403 D29 0.79455 0.00000 0.00037 -0.00029 0.00008 0.79463 D30 -1.23058 -0.00002 0.00022 -0.00045 -0.00023 -1.23081 D31 -1.36408 0.00000 0.00033 0.00003 0.00036 -1.36372 D32 2.81967 0.00001 0.00053 -0.00014 0.00039 2.82006 D33 0.79455 0.00000 0.00037 -0.00029 0.00008 0.79463 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-7.282979D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5121 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0877 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5121 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1037 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5399 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1037 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.7964 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.412 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.6688 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7198 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7203 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.5487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7198 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.5487 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7203 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.7964 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.412 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6688 -DE/DX = 0.0 ! ! A13 A(4,9,10) 110.8729 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.4297 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9221 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9495 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9399 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5319 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9221 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.4297 -DE/DX = 0.0 ! ! A21 A(1,12,14) 110.8729 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5319 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9399 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9495 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.8397 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.9242 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 1.9212 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) -176.8428 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) -30.0203 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 90.9091 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -153.1746 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) 153.9754 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -85.0952 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 30.821 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 13.7828 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -167.4268 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -167.4268 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 11.3635 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 177.8397 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 1.9212 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.9242 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) -176.8428 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) -153.1746 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 90.9091 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -30.0203 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) 30.821 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) -85.0952 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.9754 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) 42.1324 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.1562 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8128 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 165.8128 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5242 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -70.5068 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -78.1562 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 161.5552 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 45.5242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570752 1.283135 0.678548 2 6 0 0.935360 2.466307 0.647564 3 6 0 -0.462717 2.555068 0.211395 4 6 0 -1.217933 1.449830 0.098799 5 1 0 2.617434 1.220446 0.968286 6 1 0 1.452116 3.382006 0.926196 7 1 0 -0.880103 3.537140 0.000445 8 1 0 -2.264359 1.517399 -0.190765 9 6 0 -0.651728 0.095563 0.462019 10 1 0 -1.156143 -0.701406 -0.096930 11 1 0 -0.866607 -0.098210 1.527105 12 6 0 0.867735 0.024557 0.222145 13 1 0 1.065191 -0.114415 -0.854808 14 1 0 1.284188 -0.858362 0.721183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343347 0.000000 3 C 2.443571 1.467223 0.000000 4 C 2.853184 2.443571 1.343347 0.000000 5 H 1.087852 2.117641 3.441138 3.939373 0.000000 6 H 2.116758 1.087739 2.204848 3.398095 2.456029 7 H 3.398095 2.204848 1.087739 2.116758 4.305409 8 H 3.939373 3.441138 2.117641 1.087852 5.026279 9 C 2.529156 2.858969 2.479456 1.512136 3.494150 10 H 3.460596 3.868213 3.343730 2.161006 4.366701 11 H 2.927265 3.255369 2.988997 2.135396 3.766918 12 C 1.512136 2.479456 2.858969 2.529156 2.246847 13 H 2.135396 2.988997 3.255369 2.927265 2.741346 14 H 2.161006 3.343730 3.868213 3.460596 2.481944 6 7 8 9 10 6 H 0.000000 7 H 2.514026 0.000000 8 H 4.305409 2.456029 0.000000 9 C 3.929673 3.479893 2.246847 0.000000 10 H 4.952177 4.248642 2.481944 1.096366 0.000000 11 H 4.224864 3.942923 2.741346 1.103689 1.756464 12 C 3.479893 3.929673 3.494150 1.539919 2.173687 13 H 3.942923 4.224864 3.766918 2.173922 2.419352 14 H 4.248642 4.952177 4.366701 2.173687 2.578597 11 12 13 14 11 H 0.000000 12 C 2.173922 0.000000 13 H 3.066858 1.103689 0.000000 14 H 2.419352 1.096366 1.756464 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 -0.047108 1.425814 0.113724 2 6 0 0.047108 0.732097 1.260224 3 6 0 -0.047108 -0.732097 1.260224 4 6 0 0.047108 -1.425814 0.113724 5 1 0 -0.012402 2.513109 0.116169 6 1 0 0.174888 1.244787 2.211011 7 1 0 -0.174888 -1.244787 2.211011 8 1 0 0.012402 -2.513109 0.116169 9 6 0 0.295778 -0.710882 -1.195317 10 1 0 -0.109824 -1.284612 -2.036945 11 1 0 1.385481 -0.657150 -1.362023 12 6 0 -0.295778 0.710882 -1.195317 13 1 0 -1.385481 0.657150 -1.362023 14 1 0 0.109824 1.284612 -2.036945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540846 5.0412235 2.6734993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83029 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48279 -0.43744 -0.41430 Alpha occ. eigenvalues -- -0.40957 -0.38580 -0.36469 -0.32816 -0.31322 Alpha occ. eigenvalues -- -0.29945 -0.20551 Alpha virt. eigenvalues -- -0.01711 0.08745 0.09760 0.13982 0.14116 Alpha virt. eigenvalues -- 0.15340 0.16862 0.17384 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23452 0.25641 0.26987 0.34211 0.40903 Alpha virt. eigenvalues -- 0.48251 0.48784 0.53091 0.55212 0.58243 Alpha virt. eigenvalues -- 0.58619 0.60163 0.60871 0.63738 0.64306 Alpha virt. eigenvalues -- 0.64848 0.66197 0.72431 0.73464 0.76573 Alpha virt. eigenvalues -- 0.83400 0.85029 0.85171 0.86529 0.87672 Alpha virt. eigenvalues -- 0.90953 0.91249 0.94334 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06358 1.06655 1.08588 1.16687 1.25058 Alpha virt. eigenvalues -- 1.34561 1.38553 1.41056 1.50912 1.51732 Alpha virt. eigenvalues -- 1.57949 1.59781 1.70380 1.72746 1.85268 Alpha virt. eigenvalues -- 1.86128 1.90184 1.93383 1.94351 2.00719 Alpha virt. eigenvalues -- 2.03637 2.05507 2.18123 2.18774 2.22662 Alpha virt. eigenvalues -- 2.23829 2.32802 2.38322 2.38947 2.52021 Alpha virt. eigenvalues -- 2.53032 2.55999 2.60922 2.67919 2.69187 Alpha virt. eigenvalues -- 2.74435 2.94605 3.17507 4.09913 4.16101 Alpha virt. eigenvalues -- 4.17200 4.37317 4.38664 4.60255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933961 0.665124 -0.032205 -0.039805 0.361436 -0.050023 2 C 0.665124 4.826614 0.435945 -0.032205 -0.035841 0.361587 3 C -0.032205 0.435945 4.826614 0.665124 0.005071 -0.047879 4 C -0.039805 -0.032205 0.665124 4.933961 0.000276 0.005829 5 H 0.361436 -0.035841 0.005071 0.000276 0.600741 -0.008031 6 H -0.050023 0.361587 -0.047879 0.005829 -0.008031 0.614998 7 H 0.005829 -0.047879 0.361587 -0.050023 -0.000167 -0.005110 8 H 0.000276 0.005071 -0.035841 0.361436 0.000013 -0.000167 9 C -0.028039 -0.027388 -0.035382 0.371959 0.003779 -0.000093 10 H 0.003793 0.000776 0.003136 -0.029599 -0.000140 0.000009 11 H 0.001461 0.003804 -0.007366 -0.041261 0.000034 0.000007 12 C 0.371959 -0.035382 -0.027388 -0.028039 -0.051551 0.006484 13 H -0.041261 -0.007366 0.003804 0.001461 0.002536 -0.000178 14 H -0.029599 0.003136 0.000776 0.003793 -0.004151 -0.000148 7 8 9 10 11 12 1 C 0.005829 0.000276 -0.028039 0.003793 0.001461 0.371959 2 C -0.047879 0.005071 -0.027388 0.000776 0.003804 -0.035382 3 C 0.361587 -0.035841 -0.035382 0.003136 -0.007366 -0.027388 4 C -0.050023 0.361436 0.371959 -0.029599 -0.041261 -0.028039 5 H -0.000167 0.000013 0.003779 -0.000140 0.000034 -0.051551 6 H -0.005110 -0.000167 -0.000093 0.000009 0.000007 0.006484 7 H 0.614998 -0.008031 0.006484 -0.000148 -0.000178 -0.000093 8 H -0.008031 0.600741 -0.051551 -0.004151 0.002536 0.003779 9 C 0.006484 -0.051551 5.031221 0.364917 0.359878 0.372854 10 H -0.000148 -0.004151 0.364917 0.599568 -0.037783 -0.032880 11 H -0.000178 0.002536 0.359878 -0.037783 0.606517 -0.036866 12 C -0.000093 0.003779 0.372854 -0.032880 -0.036866 5.031221 13 H 0.000007 0.000034 -0.036866 -0.006995 0.006694 0.359878 14 H 0.000009 -0.000140 -0.032880 -0.000070 -0.006995 0.364917 13 14 1 C -0.041261 -0.029599 2 C -0.007366 0.003136 3 C 0.003804 0.000776 4 C 0.001461 0.003793 5 H 0.002536 -0.004151 6 H -0.000178 -0.000148 7 H 0.000007 0.000009 8 H 0.000034 -0.000140 9 C -0.036866 -0.032880 10 H -0.006995 -0.000070 11 H 0.006694 -0.006995 12 C 0.359878 0.364917 13 H 0.606517 -0.037783 14 H -0.037783 0.599568 Mulliken charges: 1 1 C -0.122910 2 C -0.115995 3 C -0.115995 4 C -0.122910 5 H 0.125996 6 H 0.122716 7 H 0.122716 8 H 0.125996 9 C -0.298894 10 H 0.139567 11 H 0.149519 12 C -0.298894 13 H 0.149519 14 H 0.139567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003086 2 C 0.006721 3 C 0.006721 4 C 0.003086 9 C -0.009807 12 C -0.009807 Electronic spatial extent (au): = 508.2956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3780 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5967 YY= -34.5299 ZZ= -34.2371 XY= 0.0800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8088 YY= 1.2580 ZZ= 1.5508 XY= 0.0800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8032 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7516 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1233 XYZ= 0.4646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9509 YYYY= -293.0884 ZZZZ= -305.9196 XXXY= 9.2109 XXXZ= 0.0000 YYYX= 11.3190 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6854 XXZZ= -65.9138 YYZZ= -101.4223 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8260 N-N= 2.185538112467D+02 E-N=-9.768969414218D+02 KE= 2.310701588825D+02 Symmetry A KE= 1.181159344797D+02 Symmetry B KE= 1.129542244028D+02 1\1\GINC-DYN1211-61\FOpt\RB3LYP\6-31G(d)\C6H8\PAH111\29-Oct-2013\0\\# opt b3lyp/6-31g(d) geom=connectivity\\Cyclohexadiene\\0,1\C,1.57075158 92,1.2831346353,0.6785480348\C,0.9353603815,2.4663074933,0.6475644024\ C,-0.4627168316,2.5550681605,0.2113950035\C,-1.2179326385,1.4498300871 ,0.098798953\H,2.6174336274,1.2204456031,0.9682857719\H,1.4521163166,3 .3820062919,0.9261956715\H,-0.8801026669,3.5371401372,0.0004446128\H,- 2.2643591502,1.5173991655,-0.1907647452\C,-0.6517284842,0.095563395,0. 462019043\H,-1.1561431368,-0.701406145,-0.0969297432\H,-0.8666072131,- 0.0982098416,1.5271052663\C,0.8677350068,0.0245567363,0.2221451331\H,1 .0651907334,-0.1144146336,-0.8548078802\H,1.2841882015,-0.8583621865,0 .7211834558\\Version=EM64M-G09RevD.01\State=1-A\HF=-233.4189107\RMSD=5 .304e-09\RMSF=3.452e-05\Dipole=-0.0077714,-0.1484178,-0.0052931\Quadru pole=0.7386862,1.1507638,-1.8894499,-0.0050262,0.7491926,0.0692741\PG= C02 [X(C6H8)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 2 minutes 38.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:23:45 2013.