Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Diels-Alder/Gau-1263.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/Diels-Alder/" 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= 1287. 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. 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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 28-Oct-2013 ****************************************** %chk=OJA_Cyclohexa13_Opt.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; -------------------------------- Cyclohexa-1,3-diene Optimization -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.01312 1.38984 0.51592 C 2.46669 3.71211 -0.44835 C 1.15922 3.81653 -0.10604 C 0.43433 2.61551 0.53349 H 0.54327 0.56314 1.00654 H 2.96195 4.5209 -0.94381 H 0.63461 4.73484 -0.2685 H -0.52923 2.74658 0.97987 C 3.23909 2.43166 -0.08762 H 4.08845 2.31825 -0.72842 H 3.56392 2.51531 0.92844 C 2.33573 1.19301 -0.2445 H 2.85775 0.33941 0.13466 H 2.10479 1.04316 -1.27848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 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) 1.3556 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.5383 estimate D2E/DX2 ! ! R7 R(3,4) 1.5417 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(4,8) 1.07 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(4,1,5) 120.3409 estimate D2E/DX2 ! ! A2 A(4,1,12) 119.2886 estimate D2E/DX2 ! ! A3 A(5,1,12) 120.3553 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.3409 estimate D2E/DX2 ! ! A5 A(3,2,9) 119.2886 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.3553 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8834 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0436 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.0688 estimate D2E/DX2 ! ! A10 A(1,4,3) 119.8834 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.0436 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.0688 estimate D2E/DX2 ! ! A13 A(2,9,10) 110.2656 estimate D2E/DX2 ! ! A14 A(2,9,11) 108.0614 estimate D2E/DX2 ! ! A15 A(2,9,12) 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) 110.2656 estimate D2E/DX2 ! ! A21 A(1,12,14) 108.0614 estimate D2E/DX2 ! ! A22 A(9,12,13) 108.6117 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.722 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 176.4621 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -4.2843 estimate D2E/DX2 ! ! D3 D(12,1,4,3) -4.9542 estimate D2E/DX2 ! ! D4 D(12,1,4,8) 174.2995 estimate D2E/DX2 ! ! D5 D(4,1,12,9) 37.3331 estimate D2E/DX2 ! ! D6 D(4,1,12,13) 157.4415 estimate D2E/DX2 ! ! D7 D(4,1,12,14) -82.7473 estimate D2E/DX2 ! ! D8 D(5,1,12,9) -144.0834 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -23.975 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 95.8362 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 176.4621 estimate D2E/DX2 ! ! D12 D(6,2,3,7) -4.2843 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -4.9542 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 174.2995 estimate D2E/DX2 ! ! D15 D(3,2,9,10) 157.4415 estimate D2E/DX2 ! ! D16 D(3,2,9,11) -82.7473 estimate D2E/DX2 ! ! D17 D(3,2,9,12) 37.3331 estimate D2E/DX2 ! ! D18 D(6,2,9,10) -23.975 estimate D2E/DX2 ! ! D19 D(6,2,9,11) 95.8362 estimate D2E/DX2 ! ! D20 D(6,2,9,12) -144.0834 estimate D2E/DX2 ! ! D21 D(2,3,4,1) -12.8327 estimate D2E/DX2 ! ! D22 D(2,3,4,8) 167.9138 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 167.9138 estimate D2E/DX2 ! ! D24 D(7,3,4,8) -11.3396 estimate D2E/DX2 ! ! D25 D(2,9,12,1) -51.5413 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -172.6366 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 67.5379 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -172.6366 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 66.2681 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -53.5574 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 67.5379 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -53.5574 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -173.3829 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 1.013125 1.389840 0.515921 2 6 0 2.466693 3.712114 -0.448346 3 6 0 1.159216 3.816533 -0.106036 4 6 0 0.434334 2.615510 0.533485 5 1 0 0.543265 0.563142 1.006536 6 1 0 2.961954 4.520900 -0.943807 7 1 0 0.634610 4.734844 -0.268500 8 1 0 -0.529232 2.746575 0.979873 9 6 0 3.239090 2.431663 -0.087622 10 1 0 4.088451 2.318249 -0.728421 11 1 0 3.563917 2.515314 0.928445 12 6 0 2.335732 1.193011 -0.244503 13 1 0 2.857747 0.339408 0.134657 14 1 0 2.104786 1.043161 -1.278480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.904416 0.000000 3 C 2.509386 1.355572 0.000000 4 C 1.355572 2.509386 1.541719 0.000000 5 H 1.070000 3.966394 3.493103 2.108994 0.000000 6 H 3.966394 1.070000 2.108994 3.493103 5.031674 7 H 3.456536 2.105908 1.070000 2.274833 4.363159 8 H 2.105908 3.456536 2.274833 1.070000 2.432764 9 C 2.530727 1.538270 2.498816 2.878581 3.457748 10 H 3.444991 2.156710 3.348527 3.877285 4.319585 11 H 2.818405 2.128798 2.923338 3.155997 3.597417 12 C 1.538270 2.530727 2.878581 2.498816 2.274812 13 H 2.156710 3.444991 3.877285 3.348527 2.483355 14 H 2.128798 2.818405 3.155997 2.923338 2.808925 6 7 8 9 10 6 H 0.000000 7 H 2.432764 0.000000 8 H 4.363159 2.620339 0.000000 9 C 2.274812 3.481476 3.929245 0.000000 10 H 2.483355 4.240338 4.942138 1.070000 0.000000 11 H 2.808925 3.865207 4.099999 1.070000 1.749050 12 C 3.457748 3.929245 3.481476 1.541079 2.138308 13 H 4.319585 4.942138 4.240338 2.138308 2.485025 14 H 3.597417 4.099999 3.865207 2.152377 2.421434 11 12 13 14 11 H 0.000000 12 C 2.152377 0.000000 13 H 2.421434 1.070000 0.000000 14 H 3.027674 1.070000 1.749050 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450683 0.100160 0.066536 2 6 0 1.450683 0.100159 -0.066536 3 6 0 0.763700 1.268133 -0.104822 4 6 0 -0.763699 1.268134 0.104822 5 1 0 -2.501641 0.084432 0.266883 6 1 0 2.501641 0.084430 -0.266883 7 1 0 1.282392 2.189607 -0.268359 8 1 0 -1.282390 2.189608 0.268359 9 6 0 0.709696 -1.197064 0.300104 10 1 0 1.240098 -2.046218 -0.077403 11 1 0 0.650627 -1.255195 1.366889 12 6 0 -0.709697 -1.197064 -0.300104 13 1 0 -1.240100 -2.046217 0.077403 14 1 0 -0.650628 -1.255194 -1.366889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030838 2.6467008 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1701765025 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 1.77D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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 canonical form, NReq=17064234. 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) = -233.410067210 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18381 -10.18362 -10.18193 -10.18192 -10.17940 Alpha occ. eigenvalues -- -10.17920 -0.82214 -0.73218 -0.72969 -0.61469 Alpha occ. eigenvalues -- -0.57715 -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 0.07914 0.10772 0.14546 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 -- 0.45561 0.49068 0.53778 0.55738 0.57558 Alpha virt. eigenvalues -- 0.57632 0.59216 0.61216 0.63263 0.63327 Alpha virt. eigenvalues -- 0.64273 0.66279 0.72869 0.73252 0.76590 Alpha virt. eigenvalues -- 0.82451 0.85375 0.86770 0.88287 0.89691 Alpha virt. eigenvalues -- 0.92233 0.93205 0.94314 0.96095 0.98004 Alpha virt. eigenvalues -- 1.03998 1.06319 1.11863 1.15229 1.27195 Alpha virt. eigenvalues -- 1.32781 1.40396 1.42801 1.49672 1.51051 Alpha virt. eigenvalues -- 1.54126 1.64477 1.68536 1.71332 1.83419 Alpha virt. eigenvalues -- 1.88967 1.89898 1.91478 1.95036 1.99412 Alpha virt. eigenvalues -- 2.04558 2.04818 2.14943 2.19571 2.19682 Alpha virt. eigenvalues -- 2.22805 2.30780 2.39360 2.41074 2.49749 Alpha virt. eigenvalues -- 2.51184 2.54395 2.58958 2.66924 2.67887 Alpha virt. eigenvalues -- 2.73244 2.90225 3.09371 4.07988 4.16443 Alpha virt. eigenvalues -- 4.17693 4.38394 4.38683 4.57504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945360 -0.036475 -0.029819 0.657546 0.362910 0.000302 2 C -0.036475 4.945360 0.657546 -0.029819 0.000302 0.362910 3 C -0.029819 0.657546 4.854519 0.419318 0.004428 -0.037844 4 C 0.657546 -0.029819 0.419318 4.854519 -0.037844 0.004428 5 H 0.362910 0.000302 0.004428 -0.037844 0.595547 0.000014 6 H 0.000302 0.362910 -0.037844 0.004428 0.000014 0.595547 7 H 0.004691 -0.050632 0.361654 -0.043628 -0.000141 -0.007605 8 H -0.050632 0.004691 -0.043628 0.361654 -0.007605 -0.000141 9 C -0.029731 0.371270 -0.038224 -0.023939 0.003386 -0.048637 10 H 0.004356 -0.029926 0.003812 0.000769 -0.000157 -0.004266 11 H 0.001918 -0.039715 -0.007971 0.003631 0.000203 0.002926 12 C 0.371270 -0.029731 -0.023939 -0.038224 -0.048637 0.003386 13 H -0.029926 0.004356 0.000769 0.003812 -0.004266 -0.000157 14 H -0.039715 0.001918 0.003631 -0.007971 0.002926 0.000203 7 8 9 10 11 12 1 C 0.004691 -0.050632 -0.029731 0.004356 0.001918 0.371270 2 C -0.050632 0.004691 0.371270 -0.029926 -0.039715 -0.029731 3 C 0.361654 -0.043628 -0.038224 0.003812 -0.007971 -0.023939 4 C -0.043628 0.361654 -0.023939 0.000769 0.003631 -0.038224 5 H -0.000141 -0.007605 0.003386 -0.000157 0.000203 -0.048637 6 H -0.007605 -0.000141 -0.048637 -0.004266 0.002926 0.003386 7 H 0.607886 -0.003170 0.006188 -0.000158 -0.000160 -0.000029 8 H -0.003170 0.607886 -0.000029 0.000009 -0.000009 0.006188 9 C 0.006188 -0.000029 5.011240 0.365549 0.366790 0.385147 10 H -0.000158 0.000009 0.365549 0.597772 -0.034605 -0.036099 11 H -0.000160 -0.000009 0.366790 -0.034605 0.585717 -0.037960 12 C -0.000029 0.006188 0.385147 -0.036099 -0.037960 5.011240 13 H 0.000009 -0.000158 -0.036099 -0.001510 -0.005170 0.365549 14 H -0.000009 -0.000160 -0.037960 -0.005170 0.006808 0.366790 13 14 1 C -0.029926 -0.039715 2 C 0.004356 0.001918 3 C 0.000769 0.003631 4 C 0.003812 -0.007971 5 H -0.004266 0.002926 6 H -0.000157 0.000203 7 H 0.000009 -0.000009 8 H -0.000158 -0.000160 9 C -0.036099 -0.037960 10 H -0.001510 -0.005170 11 H -0.005170 0.006808 12 C 0.365549 0.366790 13 H 0.597772 -0.034605 14 H -0.034605 0.585717 Mulliken charges: 1 1 C -0.132055 2 C -0.132055 3 C -0.124254 4 C -0.124254 5 H 0.128936 6 H 0.128936 7 H 0.125104 8 H 0.125104 9 C -0.294950 10 H 0.139624 11 H 0.157596 12 C -0.294950 13 H 0.139624 14 H 0.157596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003119 2 C -0.003119 3 C 0.000850 4 C 0.000850 9 C 0.002269 12 C 0.002269 Electronic spatial extent (au): = 511.9023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3865 Z= 0.0000 Tot= 0.3865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3742 YY= -34.2445 ZZ= -38.3961 XY= 0.0000 XZ= -0.7288 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2974 YY= 1.4271 ZZ= -2.7245 XY= 0.0000 XZ= -0.7288 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.3139 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0833 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.8282 YYZ= 0.0000 XYZ= -0.7009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.3544 YYYY= -302.7659 ZZZZ= -62.6343 XXXY= 0.0000 XXXZ= -6.5528 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5781 ZZZY= 0.0000 XXYY= -101.4600 XXZZ= -67.8738 YYZZ= -65.5694 XXYZ= 0.0000 YYXZ= -3.0963 ZZXY= 0.0000 N-N= 2.171701765025D+02 E-N=-9.741294263625D+02 KE= 2.310560688616D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008892530 0.026636663 -0.011993803 2 6 -0.018806146 -0.019646142 0.013885188 3 6 0.003652889 -0.039128739 0.009676284 4 6 0.034685188 0.012094874 -0.016990672 5 1 -0.006102986 -0.011364650 0.002140475 6 1 0.008062203 0.009983122 -0.002514268 7 1 -0.009690923 0.008107057 -0.002593698 8 1 -0.009756711 0.005606329 0.006304043 9 6 -0.030124544 0.008371086 -0.020835319 10 1 0.016599873 -0.000539210 -0.007583687 11 1 0.009249364 0.000663216 0.018566827 12 6 -0.011674748 0.021103434 0.028810060 13 1 0.007430687 -0.016405795 0.002998981 14 1 -0.002416676 -0.005481244 -0.019870411 ------------------------------------------------------------------- Cartesian Forces: Max 0.039128739 RMS 0.015558754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037115576 RMS 0.007857505 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=-1.44903157D-02 EMin= 4.85562852D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03299480 RMS(Int)= 0.00078922 Iteration 2 RMS(Cart)= 0.00070952 RMS(Int)= 0.00014745 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00014745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56166 -0.01362 0.00000 -0.02611 -0.02614 2.53552 R2 2.02201 0.01244 0.00000 0.03216 0.03216 2.05417 R3 2.90691 -0.01147 0.00000 -0.03535 -0.03538 2.87153 R4 2.56166 -0.01362 0.00000 -0.02611 -0.02614 2.53552 R5 2.02201 0.01244 0.00000 0.03216 0.03216 2.05417 R6 2.90691 -0.01147 0.00000 -0.03535 -0.03538 2.87153 R7 2.91343 -0.03712 0.00000 -0.12997 -0.12997 2.78345 R8 2.02201 0.01210 0.00000 0.03129 0.03129 2.05330 R9 2.02201 0.01210 0.00000 0.03129 0.03129 2.05330 R10 2.02201 0.01777 0.00000 0.04595 0.04595 2.06796 R11 2.02201 0.02050 0.00000 0.05299 0.05299 2.07500 R12 2.91222 -0.00358 0.00000 -0.00719 -0.00709 2.90513 R13 2.02201 0.01777 0.00000 0.04595 0.04595 2.06796 R14 2.02201 0.02050 0.00000 0.05299 0.05299 2.07500 A1 2.10034 0.00071 0.00000 0.00235 0.00248 2.10283 A2 2.08198 0.00180 0.00000 0.01361 0.01328 2.09526 A3 2.10060 -0.00254 0.00000 -0.01623 -0.01608 2.08451 A4 2.10034 0.00071 0.00000 0.00235 0.00248 2.10283 A5 2.08198 0.00180 0.00000 0.01361 0.01328 2.09526 A6 2.10060 -0.00254 0.00000 -0.01623 -0.01608 2.08451 A7 2.09236 0.00264 0.00000 0.00575 0.00539 2.09775 A8 2.09516 0.00246 0.00000 0.01876 0.01885 2.11400 A9 2.09560 -0.00511 0.00000 -0.02474 -0.02465 2.07095 A10 2.09236 0.00264 0.00000 0.00575 0.00539 2.09775 A11 2.09516 0.00246 0.00000 0.01876 0.01885 2.11400 A12 2.09560 -0.00511 0.00000 -0.02474 -0.02465 2.07095 A13 1.92450 0.00240 0.00000 0.01291 0.01283 1.93733 A14 1.88603 0.00068 0.00000 0.00004 -0.00001 1.88602 A15 1.92926 -0.00441 0.00000 -0.00571 -0.00607 1.92319 A16 1.91346 -0.00279 0.00000 -0.02833 -0.02821 1.88525 A17 1.89563 0.00340 0.00000 0.02913 0.02906 1.92469 A18 1.91501 0.00066 0.00000 -0.00881 -0.00869 1.90632 A19 1.92926 -0.00441 0.00000 -0.00571 -0.00607 1.92319 A20 1.92450 0.00240 0.00000 0.01291 0.01283 1.93733 A21 1.88603 0.00068 0.00000 0.00004 -0.00001 1.88602 A22 1.89563 0.00340 0.00000 0.02913 0.02906 1.92469 A23 1.91501 0.00066 0.00000 -0.00881 -0.00869 1.90632 A24 1.91346 -0.00279 0.00000 -0.02833 -0.02821 1.88525 D1 3.07984 0.00271 0.00000 0.06477 0.06502 -3.13832 D2 -0.07477 0.00139 0.00000 0.04421 0.04423 -0.03054 D3 -0.08647 0.00132 0.00000 0.05228 0.05250 -0.03397 D4 3.04210 0.00000 0.00000 0.03172 0.03171 3.07381 D5 0.65159 -0.00088 0.00000 -0.04389 -0.04390 0.60768 D6 2.74787 0.00207 0.00000 -0.00289 -0.00289 2.74498 D7 -1.44421 0.00051 0.00000 -0.02976 -0.02976 -1.47397 D8 -2.51473 -0.00222 0.00000 -0.05611 -0.05603 -2.57076 D9 -0.41844 0.00073 0.00000 -0.01511 -0.01502 -0.43347 D10 1.67266 -0.00084 0.00000 -0.04198 -0.04189 1.63077 D11 3.07984 0.00271 0.00000 0.06477 0.06502 -3.13832 D12 -0.07477 0.00139 0.00000 0.04421 0.04423 -0.03054 D13 -0.08647 0.00132 0.00000 0.05228 0.05250 -0.03397 D14 3.04210 0.00000 0.00000 0.03172 0.03171 3.07381 D15 2.74787 0.00207 0.00000 -0.00289 -0.00289 2.74498 D16 -1.44421 0.00051 0.00000 -0.02976 -0.02976 -1.47397 D17 0.65159 -0.00088 0.00000 -0.04389 -0.04390 0.60768 D18 -0.41844 0.00073 0.00000 -0.01511 -0.01502 -0.43347 D19 1.67266 -0.00084 0.00000 -0.04198 -0.04189 1.63077 D20 -2.51473 -0.00222 0.00000 -0.05611 -0.05603 -2.57076 D21 -0.22397 -0.00331 0.00000 -0.06282 -0.06238 -0.28636 D22 2.93065 -0.00205 0.00000 -0.04257 -0.04242 2.88823 D23 2.93065 -0.00205 0.00000 -0.04257 -0.04242 2.88823 D24 -0.19791 -0.00078 0.00000 -0.02233 -0.02246 -0.22038 D25 -0.89957 0.00376 0.00000 0.04807 0.04825 -0.85131 D26 -3.01308 0.00135 0.00000 0.01701 0.01704 -2.99603 D27 1.17876 0.00229 0.00000 0.03906 0.03919 1.21794 D28 -3.01308 0.00135 0.00000 0.01701 0.01704 -2.99603 D29 1.15660 -0.00106 0.00000 -0.01405 -0.01417 1.14243 D30 -0.93475 -0.00012 0.00000 0.00800 0.00797 -0.92678 D31 1.17876 0.00229 0.00000 0.03906 0.03919 1.21794 D32 -0.93475 -0.00012 0.00000 0.00800 0.00797 -0.92678 D33 -3.02610 0.00081 0.00000 0.03004 0.03012 -2.99599 Item Value Threshold Converged? Maximum Force 0.037116 0.000450 NO RMS Force 0.007858 0.000300 NO Maximum Displacement 0.110952 0.001800 NO RMS Displacement 0.033195 0.001200 NO Predicted change in Energy=-7.917065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023020 1.417424 0.502982 2 6 0 2.447555 3.691046 -0.433644 3 6 0 1.148395 3.776831 -0.109464 4 6 0 0.468405 2.638817 0.532478 5 1 0 0.523853 0.573660 0.972562 6 1 0 2.954832 4.529093 -0.904771 7 1 0 0.585198 4.689584 -0.283532 8 1 0 -0.498899 2.805288 0.998544 9 6 0 3.233867 2.434490 -0.099261 10 1 0 4.111307 2.337215 -0.745917 11 1 0 3.584063 2.518003 0.938083 12 6 0 2.334440 1.194778 -0.231621 13 1 0 2.851610 0.308653 0.148963 14 1 0 2.106041 1.025381 -1.292201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841817 0.000000 3 C 2.440822 1.341741 0.000000 4 C 1.341741 2.440822 1.472940 0.000000 5 H 1.087020 3.923792 3.438189 2.112256 0.000000 6 H 3.923792 1.087020 2.112256 3.438189 5.007942 7 H 3.393717 2.118487 1.086558 2.210239 4.303762 8 H 2.118487 3.393717 2.210239 1.086558 2.454967 9 C 2.506983 1.519550 2.480157 2.844051 3.457697 10 H 3.455904 2.167589 3.355058 3.872465 4.351221 11 H 2.821263 2.132912 2.935044 3.144270 3.625816 12 C 1.519550 2.506983 2.844051 2.480157 2.261431 13 H 2.167589 3.455904 3.872465 3.355058 2.483344 14 H 2.132912 2.821263 3.144270 2.935044 2.799380 6 7 8 9 10 6 H 0.000000 7 H 2.454967 0.000000 8 H 4.303762 2.523797 0.000000 9 C 2.261431 3.483512 3.908479 0.000000 10 H 2.483344 4.263905 4.951387 1.094316 0.000000 11 H 2.799380 3.898884 4.093502 1.098041 1.773845 12 C 3.457697 3.908479 3.483512 1.537327 2.174148 13 H 4.351221 4.951387 4.263905 2.174148 2.550042 14 H 3.625816 4.093502 3.898884 2.163489 2.457727 11 12 13 14 11 H 0.000000 12 C 2.163489 0.000000 13 H 2.457727 1.094316 0.000000 14 H 3.063762 1.098041 1.773845 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106937 -1.419445 0.064470 2 6 0 -0.106937 1.419445 -0.064470 3 6 0 -1.254792 0.726814 -0.118869 4 6 0 -1.254792 -0.726814 0.118869 5 1 0 -0.101916 -2.492811 0.236146 6 1 0 -0.101916 2.492811 -0.236146 7 1 0 -2.202476 1.224124 -0.306445 8 1 0 -2.202476 -1.224124 0.306445 9 6 0 1.191976 0.713274 0.286503 10 1 0 2.055516 1.272040 -0.087136 11 1 0 1.267392 0.663338 1.380812 12 6 0 1.191976 -0.713274 -0.286503 13 1 0 2.055516 -1.272040 0.087136 14 1 0 1.267392 -0.663338 -1.380812 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0788039 5.0421201 2.7083078 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9410908588 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 1.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "OJA_Cyclohexa13_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707104 0.001748 -0.001748 -0.707105 Ang= 90.00 deg. 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 canonical form, NReq=17064234. 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) = -233.418166734 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002020370 -0.002135084 0.000534791 2 6 0.002444703 -0.001013436 -0.001386667 3 6 -0.002997983 -0.003585917 0.003041552 4 6 0.001629091 0.004551184 -0.002780385 5 1 -0.000395077 -0.001333428 -0.001389558 6 1 0.001451775 0.000588304 0.001187954 7 1 -0.000445068 0.000443892 -0.001081590 8 1 -0.000274432 0.000063459 0.001218861 9 6 -0.006495023 0.002332450 -0.005521611 10 1 0.001470863 0.000206512 0.000760594 11 1 0.003331258 -0.000449335 0.001964028 12 6 -0.002746186 0.004183933 0.007284710 13 1 0.000068143 -0.001291733 -0.001054216 14 1 0.000937567 -0.002560801 -0.002778463 ------------------------------------------------------------------- Cartesian Forces: Max 0.007284710 RMS 0.002595868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002886702 RMS 0.001020208 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= -8.10D-03 DEPred=-7.92D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1173D-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 --- 0.01607 0.01936 0.03856 0.04173 0.05471 Eigenvalues --- 0.05949 0.08686 0.08847 0.08965 0.11682 Eigenvalues --- 0.15887 0.15987 0.15994 0.16117 0.20094 Eigenvalues --- 0.20495 0.22000 0.26952 0.27510 0.27803 Eigenvalues --- 0.28029 0.35892 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37544 0.50872 Eigenvalues --- 0.54054 RFO step: Lambda=-8.65726904D-04 EMin= 4.72711675D-03 Quartic linear search produced a step of 0.10815. Iteration 1 RMS(Cart)= 0.03396244 RMS(Int)= 0.00072822 Iteration 2 RMS(Cart)= 0.00080391 RMS(Int)= 0.00015409 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53552 0.00228 -0.00283 0.00672 0.00395 2.53948 R2 2.05417 0.00062 0.00348 -0.00107 0.00241 2.05658 R3 2.87153 -0.00229 -0.00383 -0.00550 -0.00940 2.86214 R4 2.53552 0.00228 -0.00283 0.00672 0.00395 2.53948 R5 2.05417 0.00062 0.00348 -0.00107 0.00241 2.05658 R6 2.87153 -0.00229 -0.00383 -0.00550 -0.00940 2.86214 R7 2.78345 -0.00262 -0.01406 0.00120 -0.01273 2.77073 R8 2.05330 0.00078 0.00338 -0.00051 0.00287 2.05617 R9 2.05330 0.00078 0.00338 -0.00051 0.00287 2.05617 R10 2.06796 0.00071 0.00497 -0.00203 0.00294 2.07090 R11 2.07500 0.00289 0.00573 0.00379 0.00952 2.08451 R12 2.90513 0.00029 -0.00077 0.00304 0.00220 2.90732 R13 2.06796 0.00071 0.00497 -0.00203 0.00294 2.07090 R14 2.07500 0.00289 0.00573 0.00379 0.00952 2.08451 A1 2.10283 0.00140 0.00027 0.00513 0.00543 2.10825 A2 2.09526 -0.00090 0.00144 -0.00015 0.00079 2.09605 A3 2.08451 -0.00051 -0.00174 -0.00593 -0.00763 2.07689 A4 2.10283 0.00140 0.00027 0.00513 0.00543 2.10825 A5 2.09526 -0.00090 0.00144 -0.00015 0.00079 2.09605 A6 2.08451 -0.00051 -0.00174 -0.00593 -0.00763 2.07689 A7 2.09775 0.00042 0.00058 0.00669 0.00707 2.10482 A8 2.11400 -0.00046 0.00204 -0.00692 -0.00485 2.10916 A9 2.07095 0.00005 -0.00267 0.00078 -0.00186 2.06909 A10 2.09775 0.00042 0.00058 0.00669 0.00707 2.10482 A11 2.11400 -0.00046 0.00204 -0.00692 -0.00485 2.10916 A12 2.07095 0.00005 -0.00267 0.00078 -0.00186 2.06909 A13 1.93733 -0.00025 0.00139 -0.00180 -0.00030 1.93703 A14 1.88602 0.00038 0.00000 0.00590 0.00591 1.89193 A15 1.92319 0.00078 -0.00066 0.01888 0.01759 1.94078 A16 1.88525 -0.00115 -0.00305 -0.02253 -0.02563 1.85962 A17 1.92469 0.00059 0.00314 -0.00075 0.00243 1.92712 A18 1.90632 -0.00041 -0.00094 -0.00042 -0.00134 1.90498 A19 1.92319 0.00078 -0.00066 0.01888 0.01759 1.94078 A20 1.93733 -0.00025 0.00139 -0.00180 -0.00030 1.93703 A21 1.88602 0.00038 0.00000 0.00590 0.00591 1.89193 A22 1.92469 0.00059 0.00314 -0.00075 0.00243 1.92712 A23 1.90632 -0.00041 -0.00094 -0.00042 -0.00134 1.90498 A24 1.88525 -0.00115 -0.00305 -0.02253 -0.02563 1.85962 D1 -3.13832 0.00038 0.00703 0.02100 0.02816 -3.11017 D2 -0.03054 0.00071 0.00478 0.04001 0.04489 0.01435 D3 -0.03397 0.00007 0.00568 -0.00889 -0.00321 -0.03718 D4 3.07381 0.00041 0.00343 0.01012 0.01353 3.08733 D5 0.60768 -0.00066 -0.00475 -0.03845 -0.04324 0.56444 D6 2.74498 0.00046 -0.00031 -0.02762 -0.02800 2.71697 D7 -1.47397 -0.00085 -0.00322 -0.05246 -0.05572 -1.52969 D8 -2.57076 -0.00092 -0.00606 -0.06779 -0.07377 -2.64453 D9 -0.43347 0.00019 -0.00162 -0.05697 -0.05853 -0.49200 D10 1.63077 -0.00111 -0.00453 -0.08180 -0.08625 1.54452 D11 -3.13832 0.00038 0.00703 0.02100 0.02816 -3.11017 D12 -0.03054 0.00071 0.00478 0.04001 0.04489 0.01435 D13 -0.03397 0.00007 0.00568 -0.00889 -0.00321 -0.03718 D14 3.07381 0.00041 0.00343 0.01012 0.01353 3.08733 D15 2.74498 0.00046 -0.00031 -0.02762 -0.02800 2.71697 D16 -1.47397 -0.00085 -0.00322 -0.05246 -0.05572 -1.52969 D17 0.60768 -0.00066 -0.00475 -0.03845 -0.04324 0.56444 D18 -0.43347 0.00019 -0.00162 -0.05697 -0.05853 -0.49200 D19 1.63077 -0.00111 -0.00453 -0.08180 -0.08625 1.54452 D20 -2.57076 -0.00092 -0.00606 -0.06779 -0.07377 -2.64453 D21 -0.28636 0.00020 -0.00675 0.03559 0.02898 -0.25737 D22 2.88823 -0.00012 -0.00459 0.01720 0.01269 2.90091 D23 2.88823 -0.00012 -0.00459 0.01720 0.01269 2.90091 D24 -0.22038 -0.00043 -0.00243 -0.00119 -0.00361 -0.22398 D25 -0.85131 0.00016 0.00522 0.05490 0.06031 -0.79100 D26 -2.99603 -0.00045 0.00184 0.04489 0.04684 -2.94919 D27 1.21794 0.00085 0.00424 0.07313 0.07743 1.29537 D28 -2.99603 -0.00045 0.00184 0.04489 0.04684 -2.94919 D29 1.14243 -0.00106 -0.00153 0.03487 0.03337 1.17580 D30 -0.92678 0.00024 0.00086 0.06312 0.06396 -0.86282 D31 1.21794 0.00085 0.00424 0.07313 0.07743 1.29537 D32 -0.92678 0.00024 0.00086 0.06312 0.06396 -0.86282 D33 -2.99599 0.00154 0.00326 0.09136 0.09455 -2.90143 Item Value Threshold Converged? Maximum Force 0.002887 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.111833 0.001800 NO RMS Displacement 0.033866 0.001200 NO Predicted change in Energy=-5.928828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013913 1.417115 0.500362 2 6 0 2.445722 3.699070 -0.428936 3 6 0 1.146218 3.780932 -0.096556 4 6 0 0.460761 2.641642 0.521443 5 1 0 0.494794 0.563737 0.932387 6 1 0 2.965116 4.552254 -0.861014 7 1 0 0.583964 4.697147 -0.264873 8 1 0 -0.510871 2.807037 0.982405 9 6 0 3.230034 2.440037 -0.122943 10 1 0 4.089319 2.339757 -0.795628 11 1 0 3.638573 2.523879 0.898256 12 6 0 2.334066 1.192198 -0.207136 13 1 0 2.854954 0.319257 0.202231 14 1 0 2.127124 0.966202 -1.266796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849735 0.000000 3 C 2.441607 1.343833 0.000000 4 C 1.343833 2.441607 1.466205 0.000000 5 H 1.088294 3.935687 3.439974 2.118425 0.000000 6 H 3.935687 1.088294 2.118425 3.439974 5.022653 7 H 3.395445 2.118776 1.088076 2.204217 4.304237 8 H 2.118776 3.395445 2.204217 1.088076 2.458914 9 C 2.519140 1.514577 2.478101 2.850395 3.480770 10 H 3.462511 2.164164 3.350751 3.871982 4.365878 11 H 2.876123 2.136681 2.963387 3.202240 3.704951 12 C 1.514577 2.519140 2.850395 2.478101 2.253086 13 H 2.164164 3.462511 3.871982 3.350751 2.482590 14 H 2.136681 2.876123 3.202240 2.963387 2.768191 6 7 8 9 10 6 H 0.000000 7 H 2.458914 0.000000 8 H 4.304237 2.515329 0.000000 9 C 2.253086 3.480858 3.918016 0.000000 10 H 2.482590 4.257523 4.953938 1.095871 0.000000 11 H 2.768191 3.925123 4.159945 1.103077 1.762474 12 C 3.480770 3.918016 3.480858 1.538489 2.178102 13 H 4.365878 4.953938 4.257523 2.178102 2.569397 14 H 3.704951 4.159945 3.925123 2.167257 2.441079 11 12 13 14 11 H 0.000000 12 C 2.167257 0.000000 13 H 2.441079 1.095871 0.000000 14 H 3.065662 1.103077 1.762474 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H8)] New FWG=C02 [X(C6H8)] 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 0.050491 -1.423972 -0.110197 2 6 0 -0.050491 1.423972 -0.110197 3 6 0 0.050491 0.731361 -1.257359 4 6 0 -0.050491 -0.731361 -1.257359 5 1 0 0.005136 -2.511321 -0.110027 6 1 0 -0.005136 2.511321 -0.110027 7 1 0 0.192868 1.242788 -2.207139 8 1 0 -0.192868 -1.242788 -2.207139 9 6 0 -0.318719 0.700111 1.192884 10 1 0 0.041313 1.284034 2.047486 11 1 0 -1.410198 0.600761 1.317713 12 6 0 0.318719 -0.700111 1.192884 13 1 0 -0.041313 -1.284034 2.047486 14 1 0 1.410198 -0.600761 1.317713 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0644653 5.0460108 2.6898286 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 218.7374859648 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: "OJA_Cyclohexa13_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706587 -0.027103 0.706587 -0.027103 Ang= -90.08 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) = -233.418797482 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.000082464 -0.000265753 -0.000363978 2 6 0.000360017 -0.000046259 0.000279559 3 6 0.000041438 0.000302861 -0.000639374 4 6 -0.000106824 -0.000256754 0.000651849 5 1 0.000218500 0.000102873 -0.000401734 6 1 0.000071799 -0.000307575 0.000346349 7 1 0.000231856 -0.000073853 0.000011157 8 1 0.000135645 -0.000185288 -0.000081272 9 6 -0.001546297 0.000580955 -0.000227884 10 1 0.000059648 -0.000301953 0.000047550 11 1 0.000988809 0.000190782 -0.000005914 12 6 -0.000947760 0.001177713 0.000703717 13 1 0.000283977 0.000059648 -0.000113109 14 1 0.000126727 -0.000977396 -0.000206916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546297 RMS 0.000482199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766937 RMS 0.000251519 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= -6.31D-04 DEPred=-5.93D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 8.4853D-01 9.1247D-01 Trust test= 1.06D+00 RLast= 3.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00807 0.00871 0.01278 0.01504 Eigenvalues --- 0.01610 0.01931 0.03720 0.04044 0.05414 Eigenvalues --- 0.05498 0.08938 0.09041 0.09423 0.11860 Eigenvalues --- 0.15714 0.15958 0.15998 0.16109 0.20286 Eigenvalues --- 0.20737 0.21999 0.26920 0.27437 0.27826 Eigenvalues --- 0.28769 0.36052 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37297 0.37849 0.50950 Eigenvalues --- 0.54140 RFO step: Lambda=-1.50354856D-04 EMin= 3.77220535D-03 Quartic linear search produced a step of 0.41898. Iteration 1 RMS(Cart)= 0.03010483 RMS(Int)= 0.00052617 Iteration 2 RMS(Cart)= 0.00057205 RMS(Int)= 0.00015720 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015720 ClnCor: largest displacement from symmetrization is 1.49D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53948 -0.00010 0.00166 -0.00215 -0.00042 2.53906 R2 2.05658 -0.00034 0.00101 -0.00183 -0.00082 2.05576 R3 2.86214 -0.00077 -0.00394 -0.00055 -0.00457 2.85757 R4 2.53948 -0.00010 0.00166 -0.00215 -0.00042 2.53906 R5 2.05658 -0.00034 0.00101 -0.00183 -0.00082 2.05576 R6 2.86214 -0.00077 -0.00394 -0.00055 -0.00457 2.85757 R7 2.77073 0.00060 -0.00533 0.00514 -0.00003 2.77069 R8 2.05617 -0.00018 0.00120 -0.00139 -0.00019 2.05598 R9 2.05617 -0.00018 0.00120 -0.00139 -0.00019 2.05598 R10 2.07090 0.00004 0.00123 -0.00045 0.00079 2.07168 R11 2.08451 0.00038 0.00399 -0.00133 0.00266 2.08717 R12 2.90732 -0.00013 0.00092 0.00013 0.00093 2.90825 R13 2.07090 0.00004 0.00123 -0.00045 0.00079 2.07168 R14 2.08451 0.00038 0.00399 -0.00133 0.00266 2.08717 A1 2.10825 0.00024 0.00227 -0.00204 0.00035 2.10861 A2 2.09605 0.00000 0.00033 0.00418 0.00407 2.10011 A3 2.07689 -0.00024 -0.00319 -0.00179 -0.00486 2.07203 A4 2.10825 0.00024 0.00227 -0.00204 0.00035 2.10861 A5 2.09605 0.00000 0.00033 0.00418 0.00407 2.10011 A6 2.07689 -0.00024 -0.00319 -0.00179 -0.00486 2.07203 A7 2.10482 -0.00013 0.00296 -0.00038 0.00241 2.10723 A8 2.10916 -0.00009 -0.00203 -0.00064 -0.00262 2.10654 A9 2.06909 0.00022 -0.00078 0.00081 0.00008 2.06916 A10 2.10482 -0.00013 0.00296 -0.00038 0.00241 2.10723 A11 2.10916 -0.00009 -0.00203 -0.00064 -0.00262 2.10654 A12 2.06909 0.00022 -0.00078 0.00081 0.00008 2.06916 A13 1.93703 0.00013 -0.00013 -0.00185 -0.00173 1.93530 A14 1.89193 -0.00007 0.00248 -0.00053 0.00191 1.89384 A15 1.94078 0.00017 0.00737 0.00560 0.01230 1.95308 A16 1.85962 -0.00028 -0.01074 -0.00071 -0.01152 1.84810 A17 1.92712 -0.00025 0.00102 -0.00931 -0.00815 1.91898 A18 1.90498 0.00029 -0.00056 0.00688 0.00634 1.91132 A19 1.94078 0.00017 0.00737 0.00560 0.01230 1.95308 A20 1.93703 0.00013 -0.00013 -0.00185 -0.00173 1.93530 A21 1.89193 -0.00007 0.00248 -0.00053 0.00191 1.89384 A22 1.92712 -0.00025 0.00102 -0.00931 -0.00815 1.91898 A23 1.90498 0.00029 -0.00056 0.00688 0.00634 1.91132 A24 1.85962 -0.00028 -0.01074 -0.00071 -0.01152 1.84810 D1 -3.11017 -0.00006 0.01180 0.00127 0.01312 -3.09705 D2 0.01435 -0.00006 0.01881 -0.01310 0.00577 0.02012 D3 -0.03718 0.00002 -0.00134 0.00710 0.00575 -0.03142 D4 3.08733 0.00001 0.00567 -0.00726 -0.00159 3.08574 D5 0.56444 -0.00011 -0.01812 -0.02029 -0.03843 0.52601 D6 2.71697 -0.00022 -0.01173 -0.02961 -0.04140 2.67558 D7 -1.52969 -0.00052 -0.02335 -0.03184 -0.05517 -1.58486 D8 -2.64453 -0.00001 -0.03091 -0.01457 -0.04545 -2.68998 D9 -0.49200 -0.00012 -0.02452 -0.02390 -0.04841 -0.54041 D10 1.54452 -0.00043 -0.03614 -0.02612 -0.06218 1.48234 D11 -3.11017 -0.00006 0.01180 0.00127 0.01312 -3.09705 D12 0.01435 -0.00006 0.01881 -0.01310 0.00577 0.02012 D13 -0.03718 0.00002 -0.00134 0.00710 0.00575 -0.03142 D14 3.08733 0.00001 0.00567 -0.00726 -0.00159 3.08574 D15 2.71697 -0.00022 -0.01173 -0.02961 -0.04140 2.67558 D16 -1.52969 -0.00052 -0.02335 -0.03184 -0.05517 -1.58486 D17 0.56444 -0.00011 -0.01812 -0.02029 -0.03843 0.52601 D18 -0.49200 -0.00012 -0.02452 -0.02390 -0.04841 -0.54041 D19 1.54452 -0.00043 -0.03614 -0.02612 -0.06218 1.48234 D20 -2.64453 -0.00001 -0.03091 -0.01457 -0.04545 -2.68998 D21 -0.25737 0.00001 0.01214 0.00036 0.01255 -0.24483 D22 2.90091 0.00002 0.00532 0.01441 0.01977 2.92068 D23 2.90091 0.00002 0.00532 0.01441 0.01977 2.92068 D24 -0.22398 0.00003 -0.00151 0.02847 0.02699 -0.19700 D25 -0.79100 -0.00001 0.02527 0.02591 0.05128 -0.73972 D26 -2.94919 -0.00012 0.01963 0.03098 0.05070 -2.89849 D27 1.29537 0.00019 0.03244 0.03314 0.06561 1.36099 D28 -2.94919 -0.00012 0.01963 0.03098 0.05070 -2.89849 D29 1.17580 -0.00022 0.01398 0.03604 0.05012 1.22592 D30 -0.86282 0.00009 0.02680 0.03821 0.06503 -0.79778 D31 1.29537 0.00019 0.03244 0.03314 0.06561 1.36099 D32 -0.86282 0.00009 0.02680 0.03821 0.06503 -0.79778 D33 -2.90143 0.00039 0.03962 0.04037 0.07994 -2.82149 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.095666 0.001800 NO RMS Displacement 0.030080 0.001200 NO Predicted change in Energy=-8.393471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005083 1.417182 0.492637 2 6 0 2.444897 3.705812 -0.419370 3 6 0 1.145353 3.786186 -0.087675 4 6 0 0.453457 2.642148 0.514121 5 1 0 0.474873 0.559998 0.901974 6 1 0 2.970063 4.566552 -0.827745 7 1 0 0.589569 4.709157 -0.239080 8 1 0 -0.526628 2.802186 0.958549 9 6 0 3.227781 2.442826 -0.139037 10 1 0 4.062466 2.336338 -0.841750 11 1 0 3.684969 2.528774 0.862697 12 6 0 2.334819 1.190466 -0.190755 13 1 0 2.861407 0.337061 0.252245 14 1 0 2.145578 0.915577 -1.243610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853533 0.000000 3 C 2.443076 1.343613 0.000000 4 C 1.343613 2.443076 1.466186 0.000000 5 H 1.087861 3.939935 3.440529 2.118074 0.000000 6 H 3.939935 1.087861 2.118074 3.440529 5.026965 7 H 3.397818 2.116943 1.087977 2.204170 4.304728 8 H 2.116943 3.397818 2.204170 1.087977 2.456341 9 C 2.528111 1.512159 2.478660 2.857135 3.493887 10 H 3.460206 2.161109 3.343686 3.867409 4.366552 11 H 2.924786 2.137029 2.988970 3.252235 3.765944 12 C 1.512159 2.528111 2.857135 2.478660 2.247431 13 H 2.161109 3.460206 3.867409 3.343686 2.483424 14 H 2.137029 2.924786 3.252235 2.988970 2.742485 6 7 8 9 10 6 H 0.000000 7 H 2.456341 0.000000 8 H 4.304728 2.513315 0.000000 9 C 2.247431 3.479429 3.928030 0.000000 10 H 2.483424 4.249058 4.951553 1.096286 0.000000 11 H 2.742485 3.943284 4.221551 1.104482 1.756324 12 C 3.493887 3.928030 3.479429 1.538981 2.172920 13 H 4.366552 4.951553 4.249058 2.172920 2.576136 14 H 3.765944 4.221551 3.943284 2.173415 2.419610 11 12 13 14 11 H 0.000000 12 C 2.173415 0.000000 13 H 2.419610 1.096286 0.000000 14 H 3.067354 1.104482 1.756324 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 0.047917 -1.425962 -0.113456 2 6 0 -0.047917 1.425962 -0.113456 3 6 0 0.047917 0.731525 -1.259698 4 6 0 -0.047917 -0.731525 -1.259698 5 1 0 0.018309 -2.513416 -0.116580 6 1 0 -0.018309 2.513416 -0.116580 7 1 0 0.175685 1.244316 -2.210706 8 1 0 -0.175685 -1.244316 -2.210706 9 6 0 -0.297527 0.709643 1.194675 10 1 0 0.104584 1.283815 2.037573 11 1 0 -1.387977 0.652445 1.360587 12 6 0 0.297527 -0.709643 1.194675 13 1 0 -0.104584 -1.283815 2.037573 14 1 0 1.387977 -0.652445 1.360587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0554394 5.0435071 2.6753656 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 218.5857625819 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: "OJA_Cyclohexa13_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003746 Ang= 0.43 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) = -233.418903875 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.000062459 0.000290990 -0.000372370 2 6 -0.000193934 -0.000110196 0.000421286 3 6 0.000502219 0.000737966 0.000031002 4 6 -0.000533606 -0.000715834 -0.000025013 5 1 0.000141916 0.000026582 0.000218261 6 1 -0.000035593 -0.000101556 -0.000238546 7 1 0.000042794 -0.000130231 0.000020694 8 1 0.000127622 0.000010063 -0.000053207 9 6 0.000576869 0.000331988 0.000386414 10 1 0.000007241 0.000000375 -0.000117987 11 1 -0.000292863 0.000098647 -0.000379250 12 6 -0.000226006 -0.000579397 -0.000453354 13 1 0.000031213 -0.000027491 0.000110651 14 1 -0.000085413 0.000168092 0.000451420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737966 RMS 0.000305375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523382 RMS 0.000136929 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= -1.06D-04 DEPred=-8.39D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.4270D+00 7.6997D-01 Trust test= 1.27D+00 RLast= 2.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00282 0.00803 0.00871 0.01277 0.01496 Eigenvalues --- 0.01715 0.01928 0.03650 0.03963 0.05373 Eigenvalues --- 0.05625 0.09065 0.09167 0.09522 0.11966 Eigenvalues --- 0.15696 0.15950 0.15997 0.16131 0.20457 Eigenvalues --- 0.21016 0.21999 0.26955 0.27544 0.27839 Eigenvalues --- 0.28916 0.36582 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37353 0.37887 0.51000 Eigenvalues --- 0.54263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.33792248D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94258 0.05742 Iteration 1 RMS(Cart)= 0.00192175 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 ClnCor: largest displacement from symmetrization is 1.83D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53906 -0.00017 0.00002 -0.00038 -0.00036 2.53870 R2 2.05576 -0.00001 0.00005 -0.00003 0.00002 2.05578 R3 2.85757 -0.00009 0.00026 -0.00051 -0.00024 2.85732 R4 2.53906 -0.00017 0.00002 -0.00038 -0.00036 2.53870 R5 2.05576 -0.00001 0.00005 -0.00003 0.00002 2.05578 R6 2.85757 -0.00009 0.00026 -0.00051 -0.00024 2.85732 R7 2.77069 0.00052 0.00000 0.00137 0.00137 2.77206 R8 2.05598 -0.00014 0.00001 -0.00031 -0.00030 2.05568 R9 2.05598 -0.00014 0.00001 -0.00031 -0.00030 2.05568 R10 2.07168 0.00008 -0.00005 0.00029 0.00024 2.07193 R11 2.08717 -0.00045 -0.00015 -0.00091 -0.00106 2.08611 R12 2.90825 0.00042 -0.00005 0.00152 0.00147 2.90972 R13 2.07168 0.00008 -0.00005 0.00029 0.00024 2.07193 R14 2.08717 -0.00045 -0.00015 -0.00091 -0.00106 2.08611 A1 2.10861 -0.00003 -0.00002 -0.00013 -0.00016 2.10845 A2 2.10011 0.00013 -0.00023 0.00139 0.00117 2.10128 A3 2.07203 -0.00010 0.00028 -0.00092 -0.00066 2.07137 A4 2.10861 -0.00003 -0.00002 -0.00013 -0.00016 2.10845 A5 2.10011 0.00013 -0.00023 0.00139 0.00117 2.10128 A6 2.07203 -0.00010 0.00028 -0.00092 -0.00066 2.07137 A7 2.10723 -0.00006 -0.00014 0.00015 0.00001 2.10725 A8 2.10654 0.00006 0.00015 0.00012 0.00026 2.10680 A9 2.06916 0.00000 0.00000 -0.00013 -0.00015 2.06902 A10 2.10723 -0.00006 -0.00014 0.00015 0.00001 2.10725 A11 2.10654 0.00006 0.00015 0.00012 0.00026 2.10680 A12 2.06916 0.00000 0.00000 -0.00013 -0.00015 2.06902 A13 1.93530 0.00004 0.00010 -0.00018 -0.00009 1.93520 A14 1.89384 -0.00012 -0.00011 -0.00134 -0.00145 1.89239 A15 1.95308 -0.00004 -0.00071 0.00118 0.00050 1.95358 A16 1.84810 0.00005 0.00066 0.00009 0.00075 1.84885 A17 1.91898 -0.00001 0.00047 -0.00041 0.00005 1.91902 A18 1.91132 0.00008 -0.00036 0.00060 0.00023 1.91155 A19 1.95308 -0.00004 -0.00071 0.00118 0.00050 1.95358 A20 1.93530 0.00004 0.00010 -0.00018 -0.00009 1.93520 A21 1.89384 -0.00012 -0.00011 -0.00134 -0.00145 1.89239 A22 1.91898 -0.00001 0.00047 -0.00041 0.00005 1.91902 A23 1.91132 0.00008 -0.00036 0.00060 0.00023 1.91155 A24 1.84810 0.00005 0.00066 0.00009 0.00075 1.84885 D1 -3.09705 -0.00020 -0.00075 -0.00891 -0.00967 -3.10672 D2 0.02012 -0.00008 -0.00033 -0.00226 -0.00259 0.01753 D3 -0.03142 -0.00011 -0.00033 -0.00359 -0.00393 -0.03535 D4 3.08574 0.00001 0.00009 0.00306 0.00315 3.08889 D5 0.52601 -0.00003 0.00221 -0.00374 -0.00153 0.52448 D6 2.67558 -0.00004 0.00238 -0.00355 -0.00118 2.67440 D7 -1.58486 -0.00003 0.00317 -0.00433 -0.00117 -1.58603 D8 -2.68998 0.00006 0.00261 0.00151 0.00411 -2.68586 D9 -0.54041 0.00005 0.00278 0.00169 0.00447 -0.53594 D10 1.48234 0.00006 0.00357 0.00091 0.00448 1.48682 D11 -3.09705 -0.00020 -0.00075 -0.00891 -0.00967 -3.10672 D12 0.02012 -0.00008 -0.00033 -0.00226 -0.00259 0.01753 D13 -0.03142 -0.00011 -0.00033 -0.00359 -0.00393 -0.03535 D14 3.08574 0.00001 0.00009 0.00306 0.00315 3.08889 D15 2.67558 -0.00004 0.00238 -0.00355 -0.00118 2.67440 D16 -1.58486 -0.00003 0.00317 -0.00433 -0.00117 -1.58603 D17 0.52601 -0.00003 0.00221 -0.00374 -0.00153 0.52448 D18 -0.54041 0.00005 0.00278 0.00169 0.00447 -0.53594 D19 1.48234 0.00006 0.00357 0.00091 0.00448 1.48682 D20 -2.68998 0.00006 0.00261 0.00151 0.00411 -2.68586 D21 -0.24483 0.00014 -0.00072 0.00756 0.00684 -0.23799 D22 2.92068 0.00002 -0.00114 0.00104 -0.00010 2.92059 D23 2.92068 0.00002 -0.00114 0.00104 -0.00010 2.92059 D24 -0.19700 -0.00010 -0.00155 -0.00548 -0.00703 -0.20403 D25 -0.73972 0.00010 -0.00294 0.00736 0.00442 -0.73530 D26 -2.89849 0.00009 -0.00291 0.00707 0.00415 -2.89434 D27 1.36099 -0.00001 -0.00377 0.00685 0.00308 1.36407 D28 -2.89849 0.00009 -0.00291 0.00707 0.00415 -2.89434 D29 1.22592 0.00007 -0.00288 0.00677 0.00388 1.22981 D30 -0.79778 -0.00003 -0.00373 0.00655 0.00281 -0.79497 D31 1.36099 -0.00001 -0.00377 0.00685 0.00308 1.36407 D32 -0.79778 -0.00003 -0.00373 0.00655 0.00281 -0.79497 D33 -2.82149 -0.00013 -0.00459 0.00633 0.00174 -2.81975 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.005573 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-6.487424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004066 1.417022 0.490302 2 6 0 2.445317 3.706393 -0.416920 3 6 0 1.146154 3.787708 -0.084726 4 6 0 0.451567 2.641395 0.511380 5 1 0 0.475900 0.560283 0.903224 6 1 0 2.969802 4.565727 -0.829140 7 1 0 0.590448 4.710371 -0.237160 8 1 0 -0.527955 2.801288 0.956714 9 6 0 3.228268 2.442972 -0.139446 10 1 0 4.061781 2.337157 -0.843850 11 1 0 3.686317 2.529018 0.861267 12 6 0 2.334935 1.189895 -0.190462 13 1 0 2.860969 0.337034 0.254560 14 1 0 2.146119 0.914001 -1.242541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853327 0.000000 3 C 2.443563 1.343424 0.000000 4 C 1.343424 2.443563 1.466911 0.000000 5 H 1.087872 3.939466 3.441157 2.117820 0.000000 6 H 3.939466 1.087872 2.117820 3.441157 5.026352 7 H 3.398004 2.116795 1.087819 2.204600 4.305441 8 H 2.116795 3.398004 2.204600 1.087819 2.456153 9 C 2.529077 1.512031 2.479215 2.858848 3.493882 10 H 3.460669 2.161026 3.343838 3.868185 4.366703 11 H 2.927221 2.135429 2.988584 3.255558 3.766226 12 C 1.512031 2.529077 2.858848 2.479215 2.246903 13 H 2.161026 3.460669 3.868185 3.343838 2.481765 14 H 2.135429 2.927221 3.255558 2.988584 2.742089 6 7 8 9 10 6 H 0.000000 7 H 2.456153 0.000000 8 H 4.305441 2.514112 0.000000 9 C 2.246903 3.479761 3.929270 0.000000 10 H 2.481765 4.248573 4.952083 1.096416 0.000000 11 H 2.742089 3.943253 4.224136 1.103920 1.756477 12 C 3.493882 3.929270 3.479761 1.539756 2.173735 13 H 4.366703 4.952083 4.248573 2.173735 2.578555 14 H 3.766226 4.224136 3.943253 2.173849 2.419522 11 12 13 14 11 H 0.000000 12 C 2.173849 0.000000 13 H 2.419522 1.096416 0.000000 14 H 3.067002 1.103920 1.756477 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 0.046593 -1.425903 -0.113674 2 6 0 -0.046593 1.425903 -0.113674 3 6 0 0.046593 0.731974 -1.260220 4 6 0 -0.046593 -0.731974 -1.260220 5 1 0 0.009991 -2.513156 -0.115953 6 1 0 -0.009991 2.513156 -0.115953 7 1 0 0.176731 1.244570 -2.210831 8 1 0 -0.176731 -1.244570 -2.210831 9 6 0 -0.295422 0.710942 1.195201 10 1 0 0.110038 1.284573 2.037030 11 1 0 -1.385374 0.657544 1.361910 12 6 0 0.295422 -0.710942 1.195201 13 1 0 -0.110038 -1.284573 2.037030 14 1 0 1.385374 -0.657544 1.361910 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542182 5.0417600 2.6736356 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 218.5585525724 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: "OJA_Cyclohexa13_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000882 Ang= 0.10 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) = -233.418910036 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 -0.000021065 0.000202643 0.000021011 2 6 -0.000197979 -0.000048185 0.000020780 3 6 0.000049904 0.000113968 -0.000402321 4 6 0.000010473 -0.000156542 0.000390802 5 1 -0.000007990 -0.000013062 -0.000027708 6 1 0.000016475 0.000007078 0.000026089 7 1 0.000027751 -0.000008344 0.000082894 8 1 -0.000004512 -0.000008043 -0.000087328 9 6 0.000267908 0.000052119 0.000213884 10 1 -0.000056259 -0.000002996 -0.000021695 11 1 -0.000069722 -0.000004068 -0.000125021 12 6 -0.000019672 -0.000227161 -0.000261244 13 1 -0.000008956 0.000048981 0.000034137 14 1 0.000013644 0.000043611 0.000135720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402321 RMS 0.000133166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138562 RMS 0.000048514 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= -6.16D-06 DEPred=-6.49D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.4270D+00 7.3178D-02 Trust test= 9.50D-01 RLast= 2.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00278 0.00802 0.00929 0.01277 0.01493 Eigenvalues --- 0.01928 0.02223 0.03649 0.04192 0.05372 Eigenvalues --- 0.05457 0.09122 0.09171 0.09624 0.11969 Eigenvalues --- 0.15636 0.15957 0.15998 0.16115 0.20411 Eigenvalues --- 0.20469 0.21999 0.26817 0.27125 0.27743 Eigenvalues --- 0.27842 0.35221 0.37195 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37276 0.37927 0.51005 Eigenvalues --- 0.53963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.86700392D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82744 0.16676 0.00580 Iteration 1 RMS(Cart)= 0.00046371 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 1.55D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53870 -0.00010 0.00006 -0.00023 -0.00017 2.53854 R2 2.05578 0.00000 0.00000 -0.00001 -0.00001 2.05577 R3 2.85732 0.00006 0.00007 0.00017 0.00024 2.85756 R4 2.53870 -0.00010 0.00006 -0.00023 -0.00017 2.53854 R5 2.05578 0.00000 0.00000 -0.00001 -0.00001 2.05577 R6 2.85732 0.00006 0.00007 0.00017 0.00024 2.85756 R7 2.77206 0.00014 -0.00024 0.00086 0.00062 2.77268 R8 2.05568 -0.00003 0.00005 -0.00018 -0.00013 2.05555 R9 2.05568 -0.00003 0.00005 -0.00018 -0.00013 2.05555 R10 2.07193 -0.00003 -0.00005 -0.00004 -0.00008 2.07184 R11 2.08611 -0.00014 0.00017 -0.00067 -0.00050 2.08561 R12 2.90972 0.00007 -0.00026 0.00068 0.00042 2.91014 R13 2.07193 -0.00003 -0.00005 -0.00004 -0.00008 2.07184 R14 2.08611 -0.00014 0.00017 -0.00067 -0.00050 2.08561 A1 2.10845 -0.00003 0.00003 -0.00016 -0.00013 2.10832 A2 2.10128 0.00008 -0.00023 0.00056 0.00033 2.10162 A3 2.07137 -0.00005 0.00014 -0.00038 -0.00024 2.07113 A4 2.10845 -0.00003 0.00003 -0.00016 -0.00013 2.10832 A5 2.10128 0.00008 -0.00023 0.00056 0.00033 2.10162 A6 2.07137 -0.00005 0.00014 -0.00038 -0.00024 2.07113 A7 2.10725 -0.00004 -0.00002 -0.00029 -0.00031 2.10694 A8 2.10680 0.00003 -0.00003 0.00023 0.00020 2.10700 A9 2.06902 0.00001 0.00003 0.00002 0.00005 2.06906 A10 2.10725 -0.00004 -0.00002 -0.00029 -0.00031 2.10694 A11 2.10680 0.00003 -0.00003 0.00023 0.00020 2.10700 A12 2.06902 0.00001 0.00003 0.00002 0.00005 2.06906 A13 1.93520 0.00001 0.00003 -0.00020 -0.00017 1.93503 A14 1.89239 0.00002 0.00024 -0.00026 -0.00002 1.89238 A15 1.95358 -0.00006 -0.00016 -0.00013 -0.00028 1.95329 A16 1.84885 0.00001 -0.00006 0.00057 0.00050 1.84935 A17 1.91902 0.00000 0.00004 -0.00012 -0.00008 1.91894 A18 1.91155 0.00002 -0.00008 0.00018 0.00010 1.91165 A19 1.95358 -0.00006 -0.00016 -0.00013 -0.00028 1.95329 A20 1.93520 0.00001 0.00003 -0.00020 -0.00017 1.93503 A21 1.89239 0.00002 0.00024 -0.00026 -0.00002 1.89238 A22 1.91902 0.00000 0.00004 -0.00012 -0.00008 1.91894 A23 1.91155 0.00002 -0.00008 0.00018 0.00010 1.91165 A24 1.84885 0.00001 -0.00006 0.00057 0.00050 1.84935 D1 -3.10672 0.00007 0.00159 0.00059 0.00219 -3.10453 D2 0.01753 -0.00002 0.00041 -0.00204 -0.00163 0.01590 D3 -0.03535 0.00004 0.00064 0.00090 0.00155 -0.03380 D4 3.08889 -0.00005 -0.00054 -0.00173 -0.00227 3.08662 D5 0.52448 0.00002 0.00049 -0.00068 -0.00019 0.52429 D6 2.67440 -0.00001 0.00044 -0.00108 -0.00063 2.67377 D7 -1.58603 0.00002 0.00052 -0.00065 -0.00013 -1.58616 D8 -2.68586 0.00000 -0.00045 -0.00037 -0.00082 -2.68668 D9 -0.53594 -0.00003 -0.00049 -0.00077 -0.00126 -0.53720 D10 1.48682 0.00000 -0.00041 -0.00034 -0.00075 1.48606 D11 -3.10672 0.00007 0.00159 0.00059 0.00219 -3.10453 D12 0.01753 -0.00002 0.00041 -0.00204 -0.00163 0.01590 D13 -0.03535 0.00004 0.00064 0.00090 0.00155 -0.03380 D14 3.08889 -0.00005 -0.00054 -0.00173 -0.00227 3.08662 D15 2.67440 -0.00001 0.00044 -0.00108 -0.00063 2.67377 D16 -1.58603 0.00002 0.00052 -0.00065 -0.00013 -1.58616 D17 0.52448 0.00002 0.00049 -0.00068 -0.00019 0.52429 D18 -0.53594 -0.00003 -0.00049 -0.00077 -0.00126 -0.53720 D19 1.48682 0.00000 -0.00041 -0.00034 -0.00075 1.48606 D20 -2.68586 0.00000 -0.00045 -0.00037 -0.00082 -2.68668 D21 -0.23799 -0.00009 -0.00125 -0.00109 -0.00234 -0.24033 D22 2.92059 0.00000 -0.00010 0.00149 0.00139 2.92197 D23 2.92059 0.00000 -0.00010 0.00149 0.00139 2.92197 D24 -0.20403 0.00009 0.00106 0.00406 0.00512 -0.19891 D25 -0.73530 -0.00002 -0.00106 0.00070 -0.00036 -0.73566 D26 -2.89434 0.00001 -0.00101 0.00113 0.00012 -2.89422 D27 1.36407 -0.00002 -0.00091 0.00042 -0.00050 1.36357 D28 -2.89434 0.00001 -0.00101 0.00113 0.00012 -2.89422 D29 1.22981 0.00003 -0.00096 0.00157 0.00061 1.23041 D30 -0.79497 0.00001 -0.00086 0.00085 -0.00001 -0.79498 D31 1.36407 -0.00002 -0.00091 0.00042 -0.00050 1.36357 D32 -0.79497 0.00001 -0.00086 0.00085 -0.00001 -0.79498 D33 -2.81975 -0.00002 -0.00076 0.00013 -0.00063 -2.82038 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.007868D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3434 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,12) 1.512 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3434 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R6 R(2,9) 1.512 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4669 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1039 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.5398 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1039 -DE/DX = -0.0001 ! ! A1 A(4,1,5) 120.8053 -DE/DX = 0.0 ! ! A2 A(4,1,12) 120.3946 -DE/DX = 0.0001 ! ! A3 A(5,1,12) 118.6808 -DE/DX = -0.0001 ! ! A4 A(3,2,6) 120.8053 -DE/DX = 0.0 ! ! A5 A(3,2,9) 120.3946 -DE/DX = 0.0001 ! ! A6 A(6,2,9) 118.6808 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 120.7363 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.7106 -DE/DX = 0.0 ! ! A9 A(4,3,7) 118.5459 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7363 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.7106 -DE/DX = 0.0 ! ! A12 A(3,4,8) 118.5459 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.8789 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.4261 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.9318 -DE/DX = -0.0001 ! ! A16 A(10,9,11) 105.9312 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.952 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.524 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9318 -DE/DX = -0.0001 ! ! A20 A(1,12,13) 110.8789 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.4261 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.952 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.524 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9312 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -178.0018 -DE/DX = 0.0001 ! ! D2 D(5,1,4,8) 1.0042 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) -2.0254 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) 176.9806 -DE/DX = 0.0 ! ! D5 D(4,1,12,9) 30.0506 -DE/DX = 0.0 ! ! D6 D(4,1,12,13) 153.232 -DE/DX = 0.0 ! ! D7 D(4,1,12,14) -90.8726 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) -153.8885 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -30.7071 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 85.1883 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -178.0018 -DE/DX = 0.0001 ! ! D12 D(6,2,3,7) 1.0042 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -2.0254 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 176.9806 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 153.232 -DE/DX = 0.0 ! ! D16 D(3,2,9,11) -90.8726 -DE/DX = 0.0 ! ! D17 D(3,2,9,12) 30.0506 -DE/DX = 0.0 ! ! D18 D(6,2,9,10) -30.7071 -DE/DX = 0.0 ! ! D19 D(6,2,9,11) 85.1883 -DE/DX = 0.0 ! ! D20 D(6,2,9,12) -153.8885 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -13.6356 -DE/DX = -0.0001 ! ! D22 D(2,3,4,8) 167.3372 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 167.3372 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -11.6899 -DE/DX = 0.0001 ! ! D25 D(2,9,12,1) -42.1296 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -165.8334 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 78.1553 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -165.8334 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 70.4629 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -45.5484 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 78.1553 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -45.5484 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -161.5597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004066 1.417022 0.490302 2 6 0 2.445317 3.706393 -0.416920 3 6 0 1.146154 3.787708 -0.084726 4 6 0 0.451567 2.641395 0.511380 5 1 0 0.475900 0.560283 0.903224 6 1 0 2.969802 4.565727 -0.829140 7 1 0 0.590448 4.710371 -0.237160 8 1 0 -0.527955 2.801288 0.956714 9 6 0 3.228268 2.442972 -0.139446 10 1 0 4.061781 2.337157 -0.843850 11 1 0 3.686317 2.529018 0.861267 12 6 0 2.334935 1.189895 -0.190462 13 1 0 2.860969 0.337034 0.254560 14 1 0 2.146119 0.914001 -1.242541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853327 0.000000 3 C 2.443563 1.343424 0.000000 4 C 1.343424 2.443563 1.466911 0.000000 5 H 1.087872 3.939466 3.441157 2.117820 0.000000 6 H 3.939466 1.087872 2.117820 3.441157 5.026352 7 H 3.398004 2.116795 1.087819 2.204600 4.305441 8 H 2.116795 3.398004 2.204600 1.087819 2.456153 9 C 2.529077 1.512031 2.479215 2.858848 3.493882 10 H 3.460669 2.161026 3.343838 3.868185 4.366703 11 H 2.927221 2.135429 2.988584 3.255558 3.766226 12 C 1.512031 2.529077 2.858848 2.479215 2.246903 13 H 2.161026 3.460669 3.868185 3.343838 2.481765 14 H 2.135429 2.927221 3.255558 2.988584 2.742089 6 7 8 9 10 6 H 0.000000 7 H 2.456153 0.000000 8 H 4.305441 2.514112 0.000000 9 C 2.246903 3.479761 3.929270 0.000000 10 H 2.481765 4.248573 4.952083 1.096416 0.000000 11 H 2.742089 3.943253 4.224136 1.103920 1.756477 12 C 3.493882 3.929270 3.479761 1.539756 2.173735 13 H 4.366703 4.952083 4.248573 2.173735 2.578555 14 H 3.766226 4.224136 3.943253 2.173849 2.419522 11 12 13 14 11 H 0.000000 12 C 2.173849 0.000000 13 H 2.419522 1.096416 0.000000 14 H 3.067002 1.103920 1.756477 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 0.046593 -1.425903 -0.113674 2 6 0 -0.046593 1.425903 -0.113674 3 6 0 0.046593 0.731974 -1.260220 4 6 0 -0.046593 -0.731974 -1.260220 5 1 0 0.009991 -2.513156 -0.115953 6 1 0 -0.009991 2.513156 -0.115953 7 1 0 0.176731 1.244570 -2.210831 8 1 0 -0.176731 -1.244570 -2.210831 9 6 0 -0.295422 0.710942 1.195201 10 1 0 0.110038 1.284573 2.037030 11 1 0 -1.385374 0.657544 1.361910 12 6 0 0.295422 -0.710942 1.195201 13 1 0 -0.110038 -1.284573 2.037030 14 1 0 1.385374 -0.657544 1.361910 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542182 5.0417600 2.6736356 ********************************************************************** 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 -- -10.18495 -10.18475 -10.18129 -10.18129 -10.17873 Alpha occ. eigenvalues -- -10.17842 -0.83032 -0.73482 -0.73436 -0.61256 Alpha occ. eigenvalues -- -0.58243 -0.50041 -0.48278 -0.43742 -0.41431 Alpha occ. eigenvalues -- -0.40958 -0.38583 -0.36466 -0.32812 -0.31327 Alpha occ. eigenvalues -- -0.29945 -0.20549 Alpha virt. eigenvalues -- -0.01715 0.08742 0.09757 0.13972 0.14126 Alpha virt. eigenvalues -- 0.15339 0.16858 0.17384 0.19450 0.21214 Alpha virt. eigenvalues -- 0.23462 0.25658 0.26988 0.34207 0.40902 Alpha virt. eigenvalues -- 0.48246 0.48783 0.53087 0.55212 0.58237 Alpha virt. eigenvalues -- 0.58632 0.60155 0.60883 0.63731 0.64317 Alpha virt. eigenvalues -- 0.64839 0.66188 0.72434 0.73471 0.76571 Alpha virt. eigenvalues -- 0.83405 0.85032 0.85163 0.86520 0.87664 Alpha virt. eigenvalues -- 0.90939 0.91237 0.94330 0.95274 0.96501 Alpha virt. eigenvalues -- 1.06374 1.06641 1.08607 1.16640 1.25068 Alpha virt. eigenvalues -- 1.34629 1.38584 1.41169 1.50703 1.51739 Alpha virt. eigenvalues -- 1.57898 1.59801 1.70408 1.72760 1.85286 Alpha virt. eigenvalues -- 1.86088 1.90174 1.93394 1.94336 2.00725 Alpha virt. eigenvalues -- 2.03631 2.05523 2.18128 2.18774 2.22642 Alpha virt. eigenvalues -- 2.23837 2.32765 2.38309 2.38929 2.52044 Alpha virt. eigenvalues -- 2.53072 2.56022 2.60917 2.67937 2.69155 Alpha virt. eigenvalues -- 2.74435 2.94614 3.17522 4.09919 4.16099 Alpha virt. eigenvalues -- 4.17195 4.37314 4.38674 4.60247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933930 -0.039784 -0.032235 0.665147 0.361428 0.000277 2 C -0.039784 4.933930 0.665147 -0.032235 0.000277 0.361428 3 C -0.032235 0.665147 4.826534 0.436050 0.005071 -0.035819 4 C 0.665147 -0.032235 0.436050 4.826534 -0.035819 0.005071 5 H 0.361428 0.000277 0.005071 -0.035819 0.600686 0.000013 6 H 0.000277 0.361428 -0.035819 0.005071 0.000013 0.600686 7 H 0.005827 -0.050030 0.361585 -0.047888 -0.000167 -0.008028 8 H -0.050030 0.005827 -0.047888 0.361585 -0.008028 -0.000167 9 C -0.028042 0.371977 -0.035401 -0.027404 0.003778 -0.051538 10 H 0.003789 -0.029571 0.003132 0.000780 -0.000140 -0.004154 11 H 0.001471 -0.041315 -0.007358 0.003796 0.000034 0.002537 12 C 0.371977 -0.028042 -0.027404 -0.035401 -0.051538 0.003778 13 H -0.029571 0.003789 0.000780 0.003132 -0.004154 -0.000140 14 H -0.041315 0.001471 0.003796 -0.007358 0.002537 0.000034 7 8 9 10 11 12 1 C 0.005827 -0.050030 -0.028042 0.003789 0.001471 0.371977 2 C -0.050030 0.005827 0.371977 -0.029571 -0.041315 -0.028042 3 C 0.361585 -0.047888 -0.035401 0.003132 -0.007358 -0.027404 4 C -0.047888 0.361585 -0.027404 0.000780 0.003796 -0.035401 5 H -0.000167 -0.008028 0.003778 -0.000140 0.000034 -0.051538 6 H -0.008028 -0.000167 -0.051538 -0.004154 0.002537 0.003778 7 H 0.615023 -0.005108 0.006484 -0.000148 -0.000177 -0.000093 8 H -0.005108 0.615023 -0.000093 0.000009 0.000007 0.006484 9 C 0.006484 -0.000093 5.031277 0.364878 0.359877 0.372876 10 H -0.000148 0.000009 0.364878 0.599583 -0.037781 -0.032870 11 H -0.000177 0.000007 0.359877 -0.037781 0.606663 -0.036914 12 C -0.000093 0.006484 0.372876 -0.032870 -0.036914 5.031277 13 H 0.000009 -0.000148 -0.032870 -0.000072 -0.006992 0.364878 14 H 0.000007 -0.000177 -0.036914 -0.006992 0.006697 0.359877 13 14 1 C -0.029571 -0.041315 2 C 0.003789 0.001471 3 C 0.000780 0.003796 4 C 0.003132 -0.007358 5 H -0.004154 0.002537 6 H -0.000140 0.000034 7 H 0.000009 0.000007 8 H -0.000148 -0.000177 9 C -0.032870 -0.036914 10 H -0.000072 -0.006992 11 H -0.006992 0.006697 12 C 0.364878 0.359877 13 H 0.599583 -0.037781 14 H -0.037781 0.606663 Mulliken charges: 1 1 C -0.122871 2 C -0.122871 3 C -0.115989 4 C -0.115989 5 H 0.126024 6 H 0.126024 7 H 0.122706 8 H 0.122706 9 C -0.298883 10 H 0.139559 11 H 0.149455 12 C -0.298883 13 H 0.139559 14 H 0.149455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003153 2 C 0.003153 3 C 0.006716 4 C 0.006716 9 C -0.009869 12 C -0.009869 Electronic spatial extent (au): = 508.2760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3785 Tot= 0.3785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5975 YY= -34.5286 ZZ= -34.2404 XY= 0.0907 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8087 YY= 1.2603 ZZ= 1.5484 XY= 0.0907 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.7957 XYY= 0.0000 XXY= 0.0000 XXZ= 2.7467 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1289 XYZ= -0.4737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9443 YYYY= -293.0831 ZZZZ= -305.9222 XXXY= 9.1610 XXXZ= 0.0000 YYYX= 11.3260 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6842 XXZZ= -65.9071 YYZZ= -101.4306 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8274 N-N= 2.185585525724D+02 E-N=-9.769060600062D+02 KE= 2.310699397240D+02 Symmetry A KE= 1.181163057111D+02 Symmetry B KE= 1.129536340130D+02 1\1\GINC-DYN1193-98\FOpt\RB3LYP\6-31G(d)\C6H8\OA1811\28-Oct-2013\0\\# opt b3lyp/6-31g(d) geom=connectivity\\Cyclohexa-1,3-diene Optimization \\0,1\C,1.0040659191,1.4170215205,0.4903015901\C,2.4453165032,3.706393 1955,-0.4169202077\C,1.1461537198,3.7877081378,-0.0847258961\C,0.45156 67507,2.641394627,0.5113796167\H,0.4758997818,0.5602828429,0.903223697 1\H,2.969802296,4.5657270454,-0.8291401541\H,0.5904481691,4.7103708407 ,-0.2371596028\H,-0.5279548054,2.8012878861,0.9567141248\C,3.228268005 6,2.4429721989,-0.1394455531\H,4.0617811852,2.3371568888,-0.843850379\ H,3.6863169778,2.529018331,0.8612673077\C,2.3349350329,1.1898948968,-0 .1904617699\H,2.8609687938,0.3370340348,0.2545596809\H,2.1461189138,0. 9140008725,-1.2425406587\\Version=EM64M-G09RevD.01\State=1-A\HF=-233.4 1891\RMSD=8.385e-09\RMSF=1.332e-04\Dipole=0.1202528,-0.0847955,-0.0229 426\Quadrupole=0.7435533,0.8572356,-1.6007889,-0.3216844,-0.9478117,-0 .5995454\PG=C02 [X(C6H8)]\\@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 2 minutes 54.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 28 11:58:56 2013.