Entering Link 1 = C:\G09W\l1.exe PID= 1100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Cyclohexadiene\Cyclohexadiene_o pt_double_bond.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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Cyclohexadiene_opt_double_bond ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.85469 1.1469 0.367 H -1.54335 1.89721 0.03884 H -0.70122 1.23653 1.42213 C 0.48236 1.34944 -0.37206 H 0.91064 2.27732 -0.05502 H 0.31106 1.37469 -1.42796 C -1.4203 -0.2555 0.08476 H -2.47574 -0.40395 -0.00964 C -0.56945 -1.30612 -0.01435 H -0.95422 -2.29903 -0.11919 C 0.95298 -1.06955 0.04158 H 1.62029 -1.89776 0.15848 C 1.44571 0.18811 -0.07283 H 2.49633 0.36765 0.02137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.5411 estimate D2E/DX2 ! ! R4 R(1,7) 1.5383 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,13) 1.5383 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3556 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.5417 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.3556 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.6334 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.6117 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.2656 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.722 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.0614 estimate D2E/DX2 ! ! A6 A(4,1,7) 110.5385 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.6117 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.722 estimate D2E/DX2 ! ! A9 A(1,4,13) 110.5385 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.6334 estimate D2E/DX2 ! ! A11 A(5,4,13) 110.2656 estimate D2E/DX2 ! ! A12 A(6,4,13) 108.0614 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.3553 estimate D2E/DX2 ! ! A14 A(1,7,9) 119.2886 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.3409 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0436 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.8834 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0688 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0688 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8834 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0436 estimate D2E/DX2 ! ! A22 A(4,13,11) 119.2886 estimate D2E/DX2 ! ! A23 A(4,13,14) 120.3553 estimate D2E/DX2 ! ! A24 A(11,13,14) 120.3409 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 66.2681 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -53.5574 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -172.6366 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -53.5574 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -173.3829 estimate D2E/DX2 ! ! D6 D(3,1,4,13) 67.5379 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -172.6366 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 67.5379 estimate D2E/DX2 ! ! D9 D(7,1,4,13) -51.5413 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -23.975 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 157.4415 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 95.8362 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -82.7473 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -144.0834 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 37.3331 estimate D2E/DX2 ! ! D16 D(1,4,13,11) 37.3331 estimate D2E/DX2 ! ! D17 D(1,4,13,14) -144.0834 estimate D2E/DX2 ! ! D18 D(5,4,13,11) 157.4415 estimate D2E/DX2 ! ! D19 D(5,4,13,14) -23.975 estimate D2E/DX2 ! ! D20 D(6,4,13,11) -82.7473 estimate D2E/DX2 ! ! D21 D(6,4,13,14) 95.8362 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 174.2995 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -4.9542 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -4.2843 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 176.4621 estimate D2E/DX2 ! ! D26 D(7,9,11,12) 167.9138 estimate D2E/DX2 ! ! D27 D(7,9,11,13) -12.8327 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -11.3396 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 167.9138 estimate D2E/DX2 ! ! D30 D(9,11,13,4) -4.9542 estimate D2E/DX2 ! ! D31 D(9,11,13,14) 176.4621 estimate D2E/DX2 ! ! D32 D(12,11,13,4) 174.2995 estimate D2E/DX2 ! ! D33 D(12,11,13,14) -4.2843 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 -0.854693 1.146898 0.366997 2 1 0 -1.543345 1.897212 0.038842 3 1 0 -0.701221 1.236527 1.422134 4 6 0 0.482355 1.349438 -0.372058 5 1 0 0.910643 2.277316 -0.055024 6 1 0 0.311059 1.374692 -1.427956 7 6 0 -1.420299 -0.255495 0.084756 8 1 0 -2.475737 -0.403950 -0.009644 9 6 0 -0.569451 -1.306119 -0.014353 10 1 0 -0.954216 -2.299026 -0.119191 11 6 0 0.952983 -1.069549 0.041576 12 1 0 1.620287 -1.897764 0.158481 13 6 0 1.445711 0.188110 -0.072829 14 1 0 2.496326 0.367649 0.021365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.749050 0.000000 4 C 1.541079 2.138308 2.152377 0.000000 5 H 2.138308 2.485025 2.421434 1.070000 0.000000 6 H 2.152377 2.421434 3.027674 1.070000 1.749050 7 C 1.538270 2.156710 2.128798 2.530727 3.444991 8 H 2.274812 2.483355 2.808925 3.457748 4.319585 9 C 2.498816 3.348527 2.923338 2.878581 3.877285 10 H 3.481476 4.240338 3.865207 3.929245 4.942138 11 C 2.878581 3.877285 3.155997 2.498816 3.348527 12 H 3.929245 4.942138 4.099999 3.481476 4.240338 13 C 2.530727 3.444991 2.818405 1.538270 2.156710 14 H 3.457748 4.319585 3.597417 2.274812 2.483355 6 7 8 9 10 6 H 0.000000 7 C 2.818405 0.000000 8 H 3.597417 1.070000 0.000000 9 C 3.155997 1.355572 2.108994 0.000000 10 H 4.099999 2.105908 2.432764 1.070000 0.000000 11 C 2.923338 2.509386 3.493103 1.541719 2.274833 12 H 3.865207 3.456536 4.363159 2.274833 2.620339 13 C 2.128798 2.904416 3.966394 2.509386 3.456536 14 H 2.808925 3.966394 5.031674 3.493103 4.363159 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.355572 2.105908 0.000000 14 H 2.108994 2.432764 1.070000 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 0.709697 -1.197064 0.300104 2 1 0 1.240100 -2.046217 -0.077403 3 1 0 0.650628 -1.255194 1.366889 4 6 0 -0.709696 -1.197064 -0.300104 5 1 0 -1.240099 -2.046218 0.077403 6 1 0 -0.650627 -1.255195 -1.366889 7 6 0 1.450683 0.100160 -0.066536 8 1 0 2.501641 0.084431 -0.266883 9 6 0 0.763699 1.268134 -0.104822 10 1 0 1.282391 2.189608 -0.268359 11 6 0 -0.763700 1.268133 0.104822 12 1 0 -1.282392 2.189607 0.268359 13 6 0 -1.450683 0.100159 0.066536 14 1 0 -2.501641 0.084430 0.266883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030838 2.6467008 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1701763045 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=17178500. 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 Convg = 0.6267D-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 5.011240 0.365549 0.366790 0.385147 -0.036099 -0.037960 2 H 0.365549 0.597772 -0.034605 -0.036099 -0.001510 -0.005170 3 H 0.366790 -0.034605 0.585717 -0.037960 -0.005170 0.006808 4 C 0.385147 -0.036099 -0.037960 5.011240 0.365549 0.366790 5 H -0.036099 -0.001510 -0.005170 0.365549 0.597772 -0.034605 6 H -0.037960 -0.005170 0.006808 0.366790 -0.034605 0.585717 7 C 0.371270 -0.029926 -0.039715 -0.029731 0.004356 0.001918 8 H -0.048637 -0.004266 0.002926 0.003386 -0.000157 0.000203 9 C -0.038224 0.003812 -0.007971 -0.023939 0.000769 0.003631 10 H 0.006188 -0.000158 -0.000160 -0.000029 0.000009 -0.000009 11 C -0.023939 0.000769 0.003631 -0.038224 0.003812 -0.007971 12 H -0.000029 0.000009 -0.000009 0.006188 -0.000158 -0.000160 13 C -0.029731 0.004356 0.001918 0.371270 -0.029926 -0.039715 14 H 0.003386 -0.000157 0.000203 -0.048637 -0.004266 0.002926 7 8 9 10 11 12 1 C 0.371270 -0.048637 -0.038224 0.006188 -0.023939 -0.000029 2 H -0.029926 -0.004266 0.003812 -0.000158 0.000769 0.000009 3 H -0.039715 0.002926 -0.007971 -0.000160 0.003631 -0.000009 4 C -0.029731 0.003386 -0.023939 -0.000029 -0.038224 0.006188 5 H 0.004356 -0.000157 0.000769 0.000009 0.003812 -0.000158 6 H 0.001918 0.000203 0.003631 -0.000009 -0.007971 -0.000160 7 C 4.945360 0.362910 0.657546 -0.050632 -0.029819 0.004691 8 H 0.362910 0.595547 -0.037844 -0.007605 0.004428 -0.000141 9 C 0.657546 -0.037844 4.854519 0.361654 0.419318 -0.043628 10 H -0.050632 -0.007605 0.361654 0.607886 -0.043628 -0.003170 11 C -0.029819 0.004428 0.419318 -0.043628 4.854519 0.361654 12 H 0.004691 -0.000141 -0.043628 -0.003170 0.361654 0.607886 13 C -0.036475 0.000302 -0.029819 0.004691 0.657546 -0.050632 14 H 0.000302 0.000014 0.004428 -0.000141 -0.037844 -0.007605 13 14 1 C -0.029731 0.003386 2 H 0.004356 -0.000157 3 H 0.001918 0.000203 4 C 0.371270 -0.048637 5 H -0.029926 -0.004266 6 H -0.039715 0.002926 7 C -0.036475 0.000302 8 H 0.000302 0.000014 9 C -0.029819 0.004428 10 H 0.004691 -0.000141 11 C 0.657546 -0.037844 12 H -0.050632 -0.007605 13 C 4.945360 0.362910 14 H 0.362910 0.595547 Mulliken atomic charges: 1 1 C -0.294950 2 H 0.139624 3 H 0.157596 4 C -0.294950 5 H 0.139624 6 H 0.157596 7 C -0.132055 8 H 0.128936 9 C -0.124254 10 H 0.125104 11 C -0.124254 12 H 0.125104 13 C -0.132055 14 H 0.128936 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002269 4 C 0.002269 7 C -0.003119 9 C 0.000850 11 C 0.000850 13 C -0.003119 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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= 2.171701763045D+02 E-N=-9.741294259099D+02 KE= 2.310560688275D+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 0.003983445 -0.025753598 -0.027065821 2 1 -0.012642149 0.013086658 -0.001508130 3 1 0.001410694 0.004634084 0.020180510 4 6 0.003952424 -0.025397469 0.027404760 5 1 0.008079790 0.016320269 0.001313269 6 1 -0.002707923 0.003727285 -0.020235909 7 6 0.030451642 -0.001476233 0.001720096 8 1 -0.012758182 -0.000733336 0.002770271 9 6 0.028739636 0.028487133 0.000740284 10 1 -0.000818868 -0.012337642 -0.003671166 11 6 -0.036018366 0.018428351 -0.001051162 12 1 0.004511127 -0.011461021 0.003828864 13 6 -0.028569488 -0.010655370 -0.001639709 14 1 0.012386217 0.003130889 -0.002786157 ------------------------------------------------------------------- Cartesian Forces: Max 0.036018366 RMS 0.015558755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037115574 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=-1.44903164D-02 EMin= 4.85562851D-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 2.02201 0.01777 0.00000 0.04595 0.04595 2.06796 R2 2.02201 0.02050 0.00000 0.05299 0.05299 2.07500 R3 2.91222 -0.00358 0.00000 -0.00719 -0.00709 2.90513 R4 2.90691 -0.01147 0.00000 -0.03535 -0.03538 2.87153 R5 2.02201 0.01777 0.00000 0.04595 0.04595 2.06796 R6 2.02201 0.02050 0.00000 0.05299 0.05299 2.07500 R7 2.90691 -0.01147 0.00000 -0.03535 -0.03538 2.87153 R8 2.02201 0.01244 0.00000 0.03216 0.03216 2.05417 R9 2.56166 -0.01362 0.00000 -0.02611 -0.02614 2.53552 R10 2.02201 0.01210 0.00000 0.03129 0.03129 2.05330 R11 2.91343 -0.03712 0.00000 -0.12997 -0.12997 2.78345 R12 2.02201 0.01210 0.00000 0.03129 0.03129 2.05330 R13 2.56166 -0.01362 0.00000 -0.02611 -0.02614 2.53552 R14 2.02201 0.01244 0.00000 0.03216 0.03216 2.05417 A1 1.91346 -0.00279 0.00000 -0.02833 -0.02821 1.88525 A2 1.89563 0.00340 0.00000 0.02913 0.02906 1.92469 A3 1.92450 0.00240 0.00000 0.01291 0.01283 1.93733 A4 1.91501 0.00066 0.00000 -0.00881 -0.00869 1.90632 A5 1.88603 0.00068 0.00000 0.00004 -0.00001 1.88602 A6 1.92926 -0.00441 0.00000 -0.00571 -0.00607 1.92319 A7 1.89563 0.00340 0.00000 0.02913 0.02906 1.92469 A8 1.91501 0.00066 0.00000 -0.00881 -0.00869 1.90632 A9 1.92926 -0.00441 0.00000 -0.00571 -0.00607 1.92319 A10 1.91346 -0.00279 0.00000 -0.02833 -0.02821 1.88525 A11 1.92450 0.00240 0.00000 0.01291 0.01283 1.93733 A12 1.88603 0.00068 0.00000 0.00004 -0.00001 1.88602 A13 2.10060 -0.00254 0.00000 -0.01623 -0.01608 2.08451 A14 2.08198 0.00180 0.00000 0.01361 0.01328 2.09526 A15 2.10034 0.00071 0.00000 0.00235 0.00248 2.10283 A16 2.09516 0.00246 0.00000 0.01876 0.01885 2.11400 A17 2.09236 0.00264 0.00000 0.00575 0.00539 2.09775 A18 2.09560 -0.00511 0.00000 -0.02474 -0.02465 2.07095 A19 2.09560 -0.00511 0.00000 -0.02474 -0.02465 2.07095 A20 2.09236 0.00264 0.00000 0.00575 0.00539 2.09775 A21 2.09516 0.00246 0.00000 0.01876 0.01885 2.11400 A22 2.08198 0.00180 0.00000 0.01361 0.01328 2.09526 A23 2.10060 -0.00254 0.00000 -0.01623 -0.01608 2.08451 A24 2.10034 0.00071 0.00000 0.00235 0.00248 2.10283 D1 1.15660 -0.00106 0.00000 -0.01405 -0.01417 1.14243 D2 -0.93475 -0.00012 0.00000 0.00800 0.00797 -0.92678 D3 -3.01308 0.00135 0.00000 0.01701 0.01704 -2.99603 D4 -0.93475 -0.00012 0.00000 0.00800 0.00797 -0.92678 D5 -3.02610 0.00081 0.00000 0.03004 0.03012 -2.99599 D6 1.17876 0.00229 0.00000 0.03906 0.03919 1.21794 D7 -3.01308 0.00135 0.00000 0.01701 0.01704 -2.99603 D8 1.17876 0.00229 0.00000 0.03906 0.03919 1.21794 D9 -0.89957 0.00376 0.00000 0.04807 0.04825 -0.85131 D10 -0.41844 0.00073 0.00000 -0.01511 -0.01502 -0.43347 D11 2.74787 0.00207 0.00000 -0.00289 -0.00289 2.74498 D12 1.67266 -0.00084 0.00000 -0.04198 -0.04189 1.63077 D13 -1.44421 0.00051 0.00000 -0.02976 -0.02976 -1.47397 D14 -2.51473 -0.00222 0.00000 -0.05611 -0.05603 -2.57076 D15 0.65159 -0.00088 0.00000 -0.04389 -0.04390 0.60768 D16 0.65159 -0.00088 0.00000 -0.04389 -0.04390 0.60768 D17 -2.51473 -0.00222 0.00000 -0.05611 -0.05603 -2.57076 D18 2.74787 0.00207 0.00000 -0.00289 -0.00289 2.74498 D19 -0.41844 0.00073 0.00000 -0.01511 -0.01502 -0.43347 D20 -1.44421 0.00051 0.00000 -0.02976 -0.02976 -1.47397 D21 1.67266 -0.00084 0.00000 -0.04198 -0.04189 1.63077 D22 3.04210 0.00000 0.00000 0.03172 0.03171 3.07381 D23 -0.08647 0.00132 0.00000 0.05228 0.05250 -0.03397 D24 -0.07477 0.00139 0.00000 0.04421 0.04423 -0.03054 D25 3.07984 0.00271 0.00000 0.06477 0.06502 -3.13832 D26 2.93065 -0.00205 0.00000 -0.04257 -0.04242 2.88823 D27 -0.22397 -0.00331 0.00000 -0.06282 -0.06238 -0.28636 D28 -0.19791 -0.00078 0.00000 -0.02233 -0.02246 -0.22038 D29 2.93065 -0.00205 0.00000 -0.04257 -0.04242 2.88823 D30 -0.08647 0.00132 0.00000 0.05228 0.05250 -0.03397 D31 3.07984 0.00271 0.00000 0.06477 0.06502 -3.13832 D32 3.04210 0.00000 0.00000 0.03172 0.03171 3.07381 D33 -0.07477 0.00139 0.00000 0.04421 0.04423 -0.03054 Item Value Threshold Converged? Maximum Force 0.037116 0.000450 NO RMS Force 0.007858 0.000300 NO Maximum Displacement 0.103928 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 -0.858166 1.142199 0.355310 2 1 0 -1.577206 1.902410 0.035018 3 1 0 -0.711335 1.248476 1.438287 4 6 0 0.487065 1.346164 -0.360318 5 1 0 0.941330 2.292578 -0.051335 6 1 0 0.317110 1.388934 -1.444283 7 6 0 -1.388337 -0.256314 0.086772 8 1 0 -2.461500 -0.418135 0.025538 9 6 0 -0.536857 -1.286600 -0.030532 10 1 0 -0.899219 -2.302721 -0.160151 11 6 0 0.915975 -1.060616 0.057566 12 1 0 1.568913 -1.917417 0.199596 13 6 0 1.415504 0.177619 -0.074771 14 1 0 2.487127 0.349363 -0.013602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094316 0.000000 3 H 1.098041 1.773845 0.000000 4 C 1.537327 2.174148 2.163489 0.000000 5 H 2.174148 2.550042 2.457727 1.094316 0.000000 6 H 2.163489 2.457727 3.063762 1.098041 1.773845 7 C 1.519550 2.167589 2.132912 2.506983 3.455904 8 H 2.261431 2.483344 2.799380 3.457697 4.351221 9 C 2.480157 3.355058 2.935044 2.844051 3.872465 10 H 3.483512 4.263905 3.898884 3.908479 4.951387 11 C 2.844051 3.872465 3.144270 2.480157 3.355058 12 H 3.908479 4.951387 4.093502 3.483512 4.263905 13 C 2.506983 3.455904 2.821263 1.519550 2.167589 14 H 3.457697 4.351221 3.625816 2.261431 2.483344 6 7 8 9 10 6 H 0.000000 7 C 2.821263 0.000000 8 H 3.625816 1.087020 0.000000 9 C 3.144270 1.341741 2.112256 0.000000 10 H 4.093502 2.118487 2.454967 1.086558 0.000000 11 C 2.935044 2.440822 3.438189 1.472940 2.210239 12 H 3.898884 3.393717 4.303762 2.210239 2.523797 13 C 2.132912 2.841817 3.923792 2.440822 3.393717 14 H 2.799380 3.923792 5.007942 3.438189 4.303762 11 12 13 14 11 C 0.000000 12 H 1.086558 0.000000 13 C 1.341741 2.118487 0.000000 14 H 2.112256 2.454967 1.087020 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 1.191976 0.713274 0.286503 2 1 0 2.055516 1.272040 -0.087136 3 1 0 1.267392 0.663338 1.380812 4 6 0 1.191976 -0.713274 -0.286503 5 1 0 2.055516 -1.272040 0.087136 6 1 0 1.267392 -0.663338 -1.380812 7 6 0 -0.106937 1.419445 -0.064470 8 1 0 -0.101916 2.492811 -0.236146 9 6 0 -1.254792 0.726814 -0.118869 10 1 0 -2.202476 1.224124 -0.306445 11 6 0 -1.254792 -0.726814 0.118869 12 1 0 -2.202476 -1.224124 0.306445 13 6 0 -0.106937 -1.419445 0.064470 14 1 0 -0.101916 -2.492811 0.236146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0788039 5.0421201 2.7083078 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9410909486 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=17178500. 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 14 cycles Convg = 0.7002D-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 0.000081982 -0.005822066 -0.006649108 2 1 -0.000722762 0.000860414 0.001233650 3 1 -0.000906044 0.002552891 0.002796145 4 6 0.001672524 -0.005486687 0.006724043 5 1 0.000430571 0.001022917 -0.001246130 6 1 0.000095579 0.002671002 -0.002830759 7 6 -0.001323792 0.002587945 -0.000690344 8 1 -0.000804325 0.000548679 0.001707923 9 6 0.005499857 0.000001612 0.000921593 10 1 -0.000472279 -0.000530948 -0.001029568 11 6 -0.005239964 -0.001676761 -0.000910492 12 1 0.000608881 -0.000349528 0.001035402 13 6 0.000476069 0.002876094 0.000654137 14 1 0.000603704 0.000744437 -0.001716492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006724043 RMS 0.002595868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002886701 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 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=-8.65727115D-04 EMin= 4.72711673D-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 2.06796 0.00071 0.00497 -0.00203 0.00294 2.07090 R2 2.07500 0.00289 0.00573 0.00379 0.00952 2.08451 R3 2.90513 0.00029 -0.00077 0.00304 0.00220 2.90732 R4 2.87153 -0.00229 -0.00383 -0.00550 -0.00940 2.86214 R5 2.06796 0.00071 0.00497 -0.00203 0.00294 2.07090 R6 2.07500 0.00289 0.00573 0.00379 0.00952 2.08451 R7 2.87153 -0.00229 -0.00383 -0.00550 -0.00940 2.86214 R8 2.05417 0.00062 0.00348 -0.00107 0.00241 2.05658 R9 2.53552 0.00228 -0.00283 0.00672 0.00395 2.53948 R10 2.05330 0.00078 0.00338 -0.00051 0.00287 2.05617 R11 2.78345 -0.00262 -0.01406 0.00120 -0.01273 2.77073 R12 2.05330 0.00078 0.00338 -0.00051 0.00287 2.05617 R13 2.53552 0.00228 -0.00283 0.00672 0.00395 2.53948 R14 2.05417 0.00062 0.00348 -0.00107 0.00241 2.05658 A1 1.88525 -0.00115 -0.00305 -0.02253 -0.02563 1.85962 A2 1.92469 0.00059 0.00314 -0.00075 0.00243 1.92712 A3 1.93733 -0.00025 0.00139 -0.00180 -0.00030 1.93703 A4 1.90632 -0.00041 -0.00094 -0.00042 -0.00134 1.90498 A5 1.88602 0.00038 0.00000 0.00590 0.00591 1.89193 A6 1.92319 0.00078 -0.00066 0.01888 0.01759 1.94078 A7 1.92469 0.00059 0.00314 -0.00075 0.00243 1.92712 A8 1.90632 -0.00041 -0.00094 -0.00042 -0.00134 1.90498 A9 1.92319 0.00078 -0.00066 0.01888 0.01759 1.94078 A10 1.88525 -0.00115 -0.00305 -0.02253 -0.02563 1.85962 A11 1.93733 -0.00025 0.00139 -0.00180 -0.00030 1.93703 A12 1.88602 0.00038 0.00000 0.00590 0.00591 1.89193 A13 2.08451 -0.00051 -0.00174 -0.00593 -0.00763 2.07689 A14 2.09526 -0.00090 0.00144 -0.00015 0.00079 2.09605 A15 2.10283 0.00140 0.00027 0.00513 0.00543 2.10825 A16 2.11400 -0.00046 0.00204 -0.00692 -0.00485 2.10916 A17 2.09775 0.00042 0.00058 0.00669 0.00707 2.10482 A18 2.07095 0.00005 -0.00267 0.00078 -0.00186 2.06909 A19 2.07095 0.00005 -0.00267 0.00078 -0.00186 2.06909 A20 2.09775 0.00042 0.00058 0.00669 0.00707 2.10482 A21 2.11400 -0.00046 0.00204 -0.00692 -0.00485 2.10916 A22 2.09526 -0.00090 0.00144 -0.00015 0.00079 2.09605 A23 2.08451 -0.00051 -0.00174 -0.00593 -0.00763 2.07689 A24 2.10283 0.00140 0.00027 0.00513 0.00543 2.10825 D1 1.14243 -0.00106 -0.00153 0.03487 0.03337 1.17580 D2 -0.92678 0.00024 0.00086 0.06312 0.06396 -0.86282 D3 -2.99603 -0.00045 0.00184 0.04489 0.04684 -2.94919 D4 -0.92678 0.00024 0.00086 0.06312 0.06396 -0.86282 D5 -2.99599 0.00154 0.00326 0.09136 0.09455 -2.90143 D6 1.21794 0.00085 0.00424 0.07313 0.07743 1.29537 D7 -2.99603 -0.00045 0.00184 0.04489 0.04684 -2.94919 D8 1.21794 0.00085 0.00424 0.07313 0.07743 1.29537 D9 -0.85131 0.00016 0.00522 0.05490 0.06031 -0.79100 D10 -0.43347 0.00019 -0.00162 -0.05697 -0.05853 -0.49200 D11 2.74498 0.00046 -0.00031 -0.02762 -0.02800 2.71697 D12 1.63077 -0.00111 -0.00453 -0.08180 -0.08625 1.54452 D13 -1.47397 -0.00085 -0.00322 -0.05246 -0.05572 -1.52969 D14 -2.57076 -0.00092 -0.00606 -0.06779 -0.07377 -2.64453 D15 0.60768 -0.00066 -0.00475 -0.03845 -0.04324 0.56444 D16 0.60768 -0.00066 -0.00475 -0.03845 -0.04324 0.56444 D17 -2.57076 -0.00092 -0.00606 -0.06779 -0.07377 -2.64453 D18 2.74498 0.00046 -0.00031 -0.02762 -0.02800 2.71697 D19 -0.43347 0.00019 -0.00162 -0.05697 -0.05853 -0.49200 D20 -1.47397 -0.00085 -0.00322 -0.05246 -0.05572 -1.52969 D21 1.63077 -0.00111 -0.00453 -0.08180 -0.08625 1.54452 D22 3.07381 0.00041 0.00343 0.01012 0.01353 3.08733 D23 -0.03397 0.00007 0.00568 -0.00889 -0.00321 -0.03718 D24 -0.03054 0.00071 0.00478 0.04001 0.04489 0.01435 D25 -3.13832 0.00038 0.00703 0.02100 0.02816 -3.11017 D26 2.88823 -0.00012 -0.00459 0.01720 0.01269 2.90091 D27 -0.28636 0.00020 -0.00675 0.03559 0.02898 -0.25737 D28 -0.22038 -0.00043 -0.00243 -0.00119 -0.00361 -0.22398 D29 2.88823 -0.00012 -0.00459 0.01720 0.01269 2.90091 D30 -0.03397 0.00007 0.00568 -0.00889 -0.00321 -0.03718 D31 -3.13832 0.00038 0.00703 0.02100 0.02816 -3.11017 D32 3.07381 0.00041 0.00343 0.01012 0.01353 3.08733 D33 -0.03054 0.00071 0.00478 0.04001 0.04489 0.01435 Item Value Threshold Converged? Maximum Force 0.002887 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.100979 0.001800 NO RMS Displacement 0.033866 0.001200 NO Predicted change in Energy=-5.928829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869176 1.137712 0.333747 2 1 0 -1.585639 1.889075 -0.017060 3 1 0 -0.764111 1.287544 1.421538 4 6 0 0.498873 1.345502 -0.338721 5 1 0 0.953302 2.283099 0.000894 6 1 0 0.355534 1.442369 -1.428147 7 6 0 -1.390901 -0.263531 0.092363 8 1 0 -2.466191 -0.430304 0.074393 9 6 0 -0.533219 -1.292110 -0.018508 10 1 0 -0.896242 -2.310411 -0.141743 11 6 0 0.914201 -1.067125 0.045621 12 1 0 1.568442 -1.925886 0.181295 13 6 0 1.420145 0.171447 -0.080273 14 1 0 2.495383 0.338557 -0.062304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095871 0.000000 3 H 1.103077 1.762474 0.000000 4 C 1.538489 2.178102 2.167257 0.000000 5 H 2.178102 2.569397 2.441079 1.095871 0.000000 6 H 2.167257 2.441079 3.065662 1.103077 1.762474 7 C 1.514577 2.164164 2.136681 2.519140 3.462511 8 H 2.253086 2.482590 2.768191 3.480770 4.365878 9 C 2.478101 3.350751 2.963387 2.850395 3.871982 10 H 3.480858 4.257523 3.925123 3.918016 4.953938 11 C 2.850395 3.871982 3.202240 2.478101 3.350751 12 H 3.918016 4.953938 4.159945 3.480858 4.257523 13 C 2.519140 3.462511 2.876123 1.514577 2.164164 14 H 3.480770 4.365878 3.704951 2.253086 2.482590 6 7 8 9 10 6 H 0.000000 7 C 2.876123 0.000000 8 H 3.704951 1.088294 0.000000 9 C 3.202240 1.343833 2.118425 0.000000 10 H 4.159945 2.118776 2.458914 1.088076 0.000000 11 C 2.963387 2.441607 3.439974 1.466205 2.204217 12 H 3.925123 3.395445 4.304237 2.204217 2.515329 13 C 2.136681 2.849735 3.935687 2.441607 3.395445 14 H 2.768191 3.935687 5.022653 3.439974 4.304237 11 12 13 14 11 C 0.000000 12 H 1.088076 0.000000 13 C 1.343833 2.118776 0.000000 14 H 2.118425 2.458914 1.088294 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 1.192884 0.723916 0.260158 2 1 0 2.047486 1.276306 -0.146602 3 1 0 1.317713 0.714521 1.356109 4 6 0 1.192884 -0.723916 -0.260158 5 1 0 2.047486 -1.276306 0.146602 6 1 0 1.317713 -0.714520 -1.356109 7 6 0 -0.110197 1.423310 -0.066599 8 1 0 -0.110027 2.503263 -0.201081 9 6 0 -1.257359 0.724746 -0.110371 10 1 0 -2.207139 1.222756 -0.294259 11 6 0 -1.257359 -0.724746 0.110371 12 1 0 -2.207139 -1.222756 0.294259 13 6 0 -0.110197 -1.423310 0.066599 14 1 0 -0.110027 -2.503263 0.201081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0644652 5.0460108 2.6898286 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7374861038 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=17178500. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418822405 A.U. after 11 cycles Convg = 0.6811D-08 -V/T = 2.0102 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 0.000395520 -0.001516435 -0.000563482 2 1 0.000208962 0.000236991 -0.000020674 3 1 -0.000736074 0.000582223 0.000364056 4 6 0.000081397 -0.001557567 0.000583851 5 1 -0.000270985 0.000162785 0.000018025 6 1 0.000525800 0.000773113 -0.000373037 7 6 -0.000065773 0.000294959 0.000387181 8 1 0.000309170 0.000234450 0.000264771 9 6 -0.000534558 -0.000129225 -0.000480744 10 1 -0.000083941 0.000218581 0.000072242 11 6 0.000547618 0.000045044 0.000481301 12 1 0.000013913 0.000232786 -0.000075232 13 6 -0.000025909 0.000295987 -0.000391097 14 1 -0.000365140 0.000126309 -0.000267161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557567 RMS 0.000485141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000798325 RMS 0.000257413 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= -6.56D-04 DEPred=-5.93D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 8.4853D-01 9.1247D-01 Trust test= 1.11D+00 RLast= 3.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00807 0.00871 0.01278 0.01503 Eigenvalues --- 0.01613 0.01931 0.03720 0.04044 0.05414 Eigenvalues --- 0.05507 0.08939 0.09041 0.09439 0.11860 Eigenvalues --- 0.15714 0.15958 0.15998 0.16108 0.20286 Eigenvalues --- 0.20734 0.21999 0.26896 0.27434 0.27826 Eigenvalues --- 0.28829 0.36082 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37295 0.37862 0.50950 Eigenvalues --- 0.54137 RFO step: Lambda=-1.04380680D-04 EMin= 3.73729374D-03 Quartic linear search produced a step of 0.32478. Iteration 1 RMS(Cart)= 0.02357864 RMS(Int)= 0.00033373 Iteration 2 RMS(Cart)= 0.00035561 RMS(Int)= 0.00010743 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07090 0.00003 0.00095 -0.00030 0.00066 2.07155 R2 2.08451 0.00037 0.00309 -0.00071 0.00238 2.08690 R3 2.90732 -0.00010 0.00071 0.00012 0.00075 2.90807 R4 2.86214 -0.00080 -0.00305 -0.00134 -0.00445 2.85768 R5 2.07090 0.00003 0.00095 -0.00030 0.00066 2.07155 R6 2.08451 0.00037 0.00309 -0.00071 0.00238 2.08690 R7 2.86214 -0.00080 -0.00305 -0.00134 -0.00445 2.85768 R8 2.05658 -0.00035 0.00078 -0.00158 -0.00080 2.05578 R9 2.53948 -0.00010 0.00128 -0.00168 -0.00034 2.53914 R10 2.05617 -0.00019 0.00093 -0.00114 -0.00021 2.05596 R11 2.77073 0.00065 -0.00413 0.00455 0.00053 2.77125 R12 2.05617 -0.00019 0.00093 -0.00114 -0.00021 2.05596 R13 2.53948 -0.00010 0.00128 -0.00168 -0.00034 2.53914 R14 2.05658 -0.00035 0.00078 -0.00158 -0.00080 2.05578 A1 1.85962 -0.00027 -0.00833 -0.00158 -0.00995 1.84967 A2 1.92712 -0.00026 0.00079 -0.00795 -0.00707 1.92005 A3 1.93703 0.00013 -0.00010 -0.00089 -0.00082 1.93621 A4 1.90498 0.00030 -0.00043 0.00628 0.00586 1.91084 A5 1.89193 -0.00008 0.00192 -0.00057 0.00130 1.89323 A6 1.94078 0.00017 0.00571 0.00474 0.00999 1.95078 A7 1.92712 -0.00026 0.00079 -0.00795 -0.00707 1.92005 A8 1.90498 0.00030 -0.00043 0.00628 0.00586 1.91084 A9 1.94078 0.00017 0.00571 0.00474 0.00999 1.95078 A10 1.85962 -0.00027 -0.00833 -0.00158 -0.00995 1.84967 A11 1.93703 0.00013 -0.00010 -0.00089 -0.00082 1.93621 A12 1.89193 -0.00008 0.00192 -0.00057 0.00130 1.89323 A13 2.07689 -0.00024 -0.00248 -0.00165 -0.00404 2.07284 A14 2.09605 0.00000 0.00026 0.00308 0.00303 2.09908 A15 2.10825 0.00024 0.00176 -0.00105 0.00079 2.10905 A16 2.10916 -0.00009 -0.00157 -0.00067 -0.00222 2.10694 A17 2.10482 -0.00013 0.00229 -0.00036 0.00182 2.10664 A18 2.06909 0.00022 -0.00060 0.00086 0.00029 2.06937 A19 2.06909 0.00022 -0.00060 0.00086 0.00029 2.06937 A20 2.10482 -0.00013 0.00229 -0.00036 0.00182 2.10664 A21 2.10916 -0.00009 -0.00157 -0.00067 -0.00222 2.10694 A22 2.09605 0.00000 0.00026 0.00308 0.00303 2.09908 A23 2.07689 -0.00024 -0.00248 -0.00165 -0.00404 2.07284 A24 2.10825 0.00024 0.00176 -0.00105 0.00079 2.10905 D1 1.17580 -0.00022 0.01084 0.02746 0.03836 1.21417 D2 -0.86282 0.00009 0.02077 0.03024 0.05104 -0.81178 D3 -2.94919 -0.00011 0.01521 0.02399 0.03927 -2.90992 D4 -0.86282 0.00009 0.02077 0.03024 0.05104 -0.81178 D5 -2.90143 0.00039 0.03071 0.03302 0.06371 -2.83772 D6 1.29537 0.00019 0.02515 0.02677 0.05195 1.34732 D7 -2.94919 -0.00011 0.01521 0.02399 0.03927 -2.90992 D8 1.29537 0.00019 0.02515 0.02677 0.05195 1.34732 D9 -0.79100 -0.00001 0.01959 0.02051 0.04018 -0.75082 D10 -0.49200 -0.00013 -0.01901 -0.01779 -0.03679 -0.52878 D11 2.71697 -0.00023 -0.00910 -0.02416 -0.03328 2.68369 D12 1.54452 -0.00043 -0.02801 -0.02054 -0.04850 1.49602 D13 -1.52969 -0.00053 -0.01810 -0.02692 -0.04500 -1.57469 D14 -2.64453 -0.00001 -0.02396 -0.01029 -0.03422 -2.67875 D15 0.56444 -0.00011 -0.01404 -0.01666 -0.03072 0.53372 D16 0.56444 -0.00011 -0.01404 -0.01666 -0.03072 0.53372 D17 -2.64453 -0.00001 -0.02396 -0.01029 -0.03422 -2.67875 D18 2.71697 -0.00023 -0.00910 -0.02416 -0.03328 2.68369 D19 -0.49200 -0.00013 -0.01901 -0.01779 -0.03678 -0.52878 D20 -1.52969 -0.00053 -0.01810 -0.02692 -0.04500 -1.57469 D21 1.54452 -0.00043 -0.02801 -0.02054 -0.04850 1.49602 D22 3.08733 0.00001 0.00439 -0.00537 -0.00098 3.08636 D23 -0.03718 0.00001 -0.00104 0.00672 0.00568 -0.03150 D24 0.01435 -0.00007 0.01458 -0.01184 0.00278 0.01713 D25 -3.11017 -0.00007 0.00914 0.00025 0.00944 -3.10073 D26 2.90091 0.00002 0.00412 0.01070 0.01484 2.91576 D27 -0.25737 0.00002 0.00941 -0.00114 0.00830 -0.24907 D28 -0.22398 0.00002 -0.00117 0.02253 0.02138 -0.20260 D29 2.90091 0.00002 0.00412 0.01070 0.01484 2.91576 D30 -0.03718 0.00001 -0.00104 0.00672 0.00568 -0.03150 D31 -3.11017 -0.00007 0.00914 0.00025 0.00944 -3.10073 D32 3.08733 0.00001 0.00439 -0.00537 -0.00098 3.08636 D33 0.01435 -0.00007 0.01458 -0.01184 0.00278 0.01713 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.076682 0.001800 NO RMS Displacement 0.023566 0.001200 NO Predicted change in Energy=-9.442151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874549 1.135494 0.322343 2 1 0 -1.585039 1.878874 -0.057509 3 1 0 -0.800435 1.313658 1.409692 4 6 0 0.504643 1.345165 -0.327301 5 1 0 0.955740 2.273721 0.041473 6 1 0 0.382215 1.478412 -1.416713 7 6 0 -1.391262 -0.268352 0.100907 8 1 0 -2.466005 -0.436854 0.101915 9 6 0 -0.533022 -1.296062 -0.011520 10 1 0 -0.897688 -2.315372 -0.119677 11 6 0 0.915225 -1.071040 0.038686 12 1 0 1.571368 -1.930460 0.159292 13 6 0 1.421967 0.166851 -0.088754 14 1 0 2.497245 0.331903 -0.089739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096219 0.000000 3 H 1.104338 1.757199 0.000000 4 C 1.538886 2.173570 2.172870 0.000000 5 H 2.173570 2.573180 2.424437 1.096219 0.000000 6 H 2.172870 2.424437 3.068284 1.104338 1.757199 7 C 1.512221 2.161765 2.136527 2.526115 3.460359 8 H 2.248021 2.482763 2.747488 3.490640 4.365685 9 C 2.478018 3.345008 2.983621 2.855267 3.868148 10 H 3.479137 4.250649 3.939326 3.925452 4.951862 11 C 2.855267 3.868148 3.241903 2.478018 3.345008 12 H 3.925452 4.951862 4.208712 3.479137 4.250649 13 C 2.526115 3.460359 2.915403 1.512221 2.161765 14 H 3.490640 4.365685 3.753243 2.248021 2.482763 6 7 8 9 10 6 H 0.000000 7 C 2.915403 0.000000 8 H 3.753243 1.087873 0.000000 9 C 3.241903 1.343653 2.118379 0.000000 10 H 4.208712 2.117206 2.457143 1.087967 0.000000 11 C 2.983621 2.442962 3.440772 1.466485 2.204563 12 H 3.939326 3.397527 4.305175 2.204563 2.514403 13 C 2.136527 2.853003 3.939180 2.442962 3.397527 14 H 2.747488 3.939180 5.026089 3.440772 4.305175 11 12 13 14 11 C 0.000000 12 H 1.087967 0.000000 13 C 1.343653 2.117206 0.000000 14 H 2.118379 2.457143 1.087873 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 1.193873 0.729504 0.244677 2 1 0 2.039860 1.272009 -0.193148 3 1 0 1.351445 0.751465 1.337495 4 6 0 1.193873 -0.729504 -0.244677 5 1 0 2.039860 -1.272009 0.193148 6 1 0 1.351445 -0.751465 -1.337495 7 6 0 -0.112681 1.425013 -0.065152 8 1 0 -0.114427 2.506153 -0.185983 9 6 0 -1.259058 0.725392 -0.107007 10 1 0 -2.209682 1.225961 -0.278524 11 6 0 -1.259058 -0.725392 0.107007 12 1 0 -2.209682 -1.225961 0.278524 13 6 0 -0.112681 -1.425013 0.065152 14 1 0 -0.114427 -2.506153 0.185983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0565071 5.0457463 2.6787142 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6265428710 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=17178500. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418927989 A.U. after 11 cycles Convg = 0.2940D-08 -V/T = 2.0102 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 -0.000237057 0.000067976 0.000450192 2 1 -0.000033486 0.000009363 -0.000119078 3 1 -0.000080052 -0.000081830 -0.000351375 4 6 0.000206222 0.000130774 -0.000451509 5 1 0.000028836 0.000020609 0.000118879 6 1 0.000100377 -0.000049175 0.000352244 7 6 0.000275888 -0.000102749 0.000123557 8 1 0.000020851 0.000029933 -0.000095151 9 6 -0.000662296 -0.000134861 0.000301738 10 1 0.000066089 0.000113371 0.000000566 11 6 0.000672630 0.000068251 -0.000301296 12 1 -0.000097331 0.000088001 -0.000001900 13 6 -0.000231539 -0.000183100 -0.000121663 14 1 -0.000029132 0.000023437 0.000094798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672630 RMS 0.000228125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000422994 RMS 0.000104839 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.06D-04 DEPred=-9.44D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.4270D+00 6.0495D-01 Trust test= 1.12D+00 RLast= 2.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00294 0.00803 0.00868 0.01277 0.01501 Eigenvalues --- 0.01712 0.01928 0.03663 0.03972 0.05379 Eigenvalues --- 0.05633 0.09039 0.09144 0.09503 0.11947 Eigenvalues --- 0.15720 0.15954 0.15997 0.16136 0.20419 Eigenvalues --- 0.20980 0.21999 0.27009 0.27505 0.27836 Eigenvalues --- 0.28860 0.36587 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37341 0.37896 0.50989 Eigenvalues --- 0.54243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.27645388D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14984 -0.14984 Iteration 1 RMS(Cart)= 0.00741762 RMS(Int)= 0.00003214 Iteration 2 RMS(Cart)= 0.00003271 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001771 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07155 0.00007 0.00010 0.00026 0.00036 2.07192 R2 2.08690 -0.00036 0.00036 -0.00113 -0.00077 2.08612 R3 2.90807 0.00024 0.00011 0.00120 0.00130 2.90937 R4 2.85768 -0.00003 -0.00067 0.00029 -0.00038 2.85730 R5 2.07155 0.00007 0.00010 0.00026 0.00036 2.07192 R6 2.08690 -0.00036 0.00036 -0.00113 -0.00077 2.08612 R7 2.85768 -0.00003 -0.00067 0.00029 -0.00038 2.85730 R8 2.05578 -0.00003 -0.00012 0.00008 -0.00004 2.05574 R9 2.53914 -0.00015 -0.00005 -0.00038 -0.00043 2.53871 R10 2.05596 -0.00013 -0.00003 -0.00029 -0.00032 2.05564 R11 2.77125 0.00042 0.00008 0.00092 0.00101 2.77226 R12 2.05596 -0.00013 -0.00003 -0.00029 -0.00032 2.05564 R13 2.53914 -0.00015 -0.00005 -0.00038 -0.00043 2.53871 R14 2.05578 -0.00003 -0.00012 0.00008 -0.00004 2.05574 A1 1.84967 0.00002 -0.00149 0.00065 -0.00085 1.84883 A2 1.92005 -0.00002 -0.00106 -0.00014 -0.00118 1.91887 A3 1.93621 0.00004 -0.00012 -0.00056 -0.00065 1.93555 A4 1.91084 0.00005 0.00088 -0.00033 0.00055 1.91139 A5 1.89323 -0.00007 0.00020 -0.00095 -0.00076 1.89248 A6 1.95078 -0.00002 0.00150 0.00128 0.00271 1.95348 A7 1.92005 -0.00002 -0.00106 -0.00014 -0.00118 1.91887 A8 1.91084 0.00005 0.00088 -0.00033 0.00055 1.91139 A9 1.95078 -0.00002 0.00150 0.00128 0.00271 1.95348 A10 1.84967 0.00002 -0.00149 0.00065 -0.00085 1.84883 A11 1.93621 0.00004 -0.00012 -0.00056 -0.00065 1.93555 A12 1.89323 -0.00007 0.00020 -0.00095 -0.00076 1.89248 A13 2.07284 -0.00007 -0.00061 -0.00078 -0.00137 2.07148 A14 2.09908 0.00011 0.00045 0.00168 0.00209 2.10117 A15 2.10905 -0.00003 0.00012 -0.00077 -0.00063 2.10841 A16 2.10694 0.00005 -0.00033 0.00023 -0.00010 2.10684 A17 2.10664 -0.00005 0.00027 0.00034 0.00058 2.10722 A18 2.06937 0.00000 0.00004 -0.00042 -0.00037 2.06900 A19 2.06937 0.00000 0.00004 -0.00042 -0.00037 2.06900 A20 2.10664 -0.00005 0.00027 0.00034 0.00058 2.10722 A21 2.10694 0.00005 -0.00033 0.00023 -0.00010 2.10684 A22 2.09908 0.00011 0.00045 0.00168 0.00209 2.10117 A23 2.07284 -0.00007 -0.00061 -0.00078 -0.00137 2.07148 A24 2.10905 -0.00003 0.00012 -0.00077 -0.00063 2.10841 D1 1.21417 0.00006 0.00575 0.00851 0.01427 1.22844 D2 -0.81178 0.00001 0.00765 0.00800 0.01565 -0.79613 D3 -2.90992 0.00009 0.00588 0.00859 0.01448 -2.89543 D4 -0.81178 0.00001 0.00765 0.00800 0.01565 -0.79613 D5 -2.83772 -0.00003 0.00955 0.00749 0.01703 -2.82070 D6 1.34732 0.00004 0.00778 0.00808 0.01586 1.36318 D7 -2.90992 0.00009 0.00588 0.00859 0.01448 -2.89543 D8 1.34732 0.00004 0.00778 0.00808 0.01586 1.36318 D9 -0.75082 0.00011 0.00602 0.00867 0.01470 -0.73612 D10 -0.52878 0.00000 -0.00551 -0.00145 -0.00697 -0.53575 D11 2.68369 -0.00004 -0.00499 -0.00348 -0.00848 2.67521 D12 1.49602 0.00000 -0.00727 -0.00153 -0.00880 1.48723 D13 -1.57469 -0.00004 -0.00674 -0.00357 -0.01030 -1.58500 D14 -2.67875 0.00000 -0.00513 -0.00178 -0.00691 -2.68565 D15 0.53372 -0.00004 -0.00460 -0.00381 -0.00842 0.52531 D16 0.53372 -0.00004 -0.00460 -0.00381 -0.00842 0.52531 D17 -2.67875 0.00000 -0.00513 -0.00178 -0.00691 -2.68565 D18 2.68369 -0.00004 -0.00499 -0.00348 -0.00848 2.67521 D19 -0.52878 0.00000 -0.00551 -0.00145 -0.00697 -0.53575 D20 -1.57469 -0.00004 -0.00674 -0.00357 -0.01030 -1.58500 D21 1.49602 0.00000 -0.00727 -0.00153 -0.00880 1.48723 D22 3.08636 0.00001 -0.00015 0.00193 0.00179 3.08815 D23 -0.03150 -0.00009 0.00085 -0.00547 -0.00462 -0.03612 D24 0.01713 -0.00003 0.00042 -0.00014 0.00027 0.01740 D25 -3.10073 -0.00013 0.00141 -0.00755 -0.00613 -3.10686 D26 2.91576 0.00004 0.00222 0.00336 0.00558 2.92134 D27 -0.24907 0.00014 0.00124 0.01061 0.01186 -0.23721 D28 -0.20260 -0.00007 0.00320 -0.00390 -0.00069 -0.20330 D29 2.91576 0.00004 0.00222 0.00336 0.00558 2.92134 D30 -0.03150 -0.00009 0.00085 -0.00547 -0.00462 -0.03612 D31 -3.10073 -0.00013 0.00141 -0.00755 -0.00613 -3.10686 D32 3.08636 0.00001 -0.00015 0.00193 0.00179 3.08815 D33 0.01713 -0.00003 0.00042 -0.00014 0.00027 0.01740 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.024269 0.001800 NO RMS Displacement 0.007416 0.001200 NO Predicted change in Energy=-7.822586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876617 1.135824 0.318849 2 1 0 -1.586195 1.875532 -0.070312 3 1 0 -0.810629 1.321485 1.405050 4 6 0 0.506507 1.346151 -0.323815 5 1 0 0.957828 2.271052 0.054315 6 1 0 0.389549 1.489019 -1.412194 7 6 0 -1.390941 -0.269781 0.104505 8 1 0 -2.465579 -0.438775 0.107691 9 6 0 -0.533190 -1.297800 -0.006120 10 1 0 -0.898237 -2.317157 -0.110793 11 6 0 0.915923 -1.072716 0.033308 12 1 0 1.572450 -1.932110 0.150430 13 6 0 1.422101 0.165346 -0.092333 14 1 0 2.497433 0.329868 -0.095489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096410 0.000000 3 H 1.103929 1.756464 0.000000 4 C 1.539573 2.173456 2.173576 0.000000 5 H 2.173456 2.577599 2.419422 1.096410 0.000000 6 H 2.173576 2.419422 3.066816 1.103929 1.756464 7 C 1.512018 2.161263 2.135488 2.528834 3.460501 8 H 2.246942 2.482140 2.742356 3.493630 4.366432 9 C 2.479128 3.344096 2.988148 2.858737 3.868268 10 H 3.479675 4.248949 3.942736 3.929187 4.952161 11 C 2.858737 3.868268 3.254974 2.479128 3.344096 12 H 3.929187 4.952161 4.223626 3.479675 4.248949 13 C 2.528834 3.460501 2.926414 1.512018 2.161263 14 H 3.493630 4.366432 3.765394 2.246942 2.482140 6 7 8 9 10 6 H 0.000000 7 C 2.926414 0.000000 8 H 3.765394 1.087849 0.000000 9 C 3.254974 1.343428 2.117783 0.000000 10 H 4.223626 2.116804 2.456138 1.087797 0.000000 11 C 2.988148 2.443643 3.441216 1.467019 2.204671 12 H 3.942736 3.398107 4.305525 2.204671 2.514118 13 C 2.135488 2.853293 3.939419 2.443643 3.398107 14 H 2.742356 3.939419 5.026289 3.441216 4.305525 11 12 13 14 11 C 0.000000 12 H 1.087797 0.000000 13 C 1.343428 2.116804 0.000000 14 H 2.117783 2.456138 1.087849 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 0.727743 0.250922 1.195118 2 1 0 1.274906 -0.188728 2.037398 3 1 0 0.741556 1.342175 1.361351 4 6 0 -0.727743 -0.250922 1.195118 5 1 0 -1.274906 0.188728 2.037398 6 1 0 -0.741556 -1.342175 1.361351 7 6 0 1.426024 -0.042155 -0.113587 8 1 0 2.508895 -0.146082 -0.115849 9 6 0 0.727743 -0.091796 -1.260207 10 1 0 1.231326 -0.253049 -2.210841 11 6 0 -0.727743 0.091796 -1.260207 12 1 0 -1.231326 0.253049 -2.210841 13 6 0 -1.426024 0.042155 -0.113587 14 1 0 -2.508895 0.146082 -0.115849 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545211 5.0419450 2.6738392 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5631806911 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 53 53 NBsUse= 106 1.00D-06 NBFU= 53 53 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Virtual (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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=17178646. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418931378 A.U. after 14 cycles Convg = 0.7958D-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 -0.000148381 0.000158256 0.000312196 2 1 0.000008993 -0.000057924 -0.000044369 3 1 -0.000026243 -0.000061040 -0.000137629 4 6 0.000094083 0.000191720 -0.000314515 5 1 0.000008891 -0.000057347 0.000045132 6 1 0.000043227 -0.000048434 0.000138355 7 6 0.000160545 -0.000104268 0.000004392 8 1 -0.000020382 0.000007351 0.000036098 9 6 -0.000222772 0.000011871 -0.000344245 10 1 0.000017436 0.000009214 0.000062957 11 6 0.000208013 0.000083264 0.000343614 12 1 -0.000019281 0.000002683 -0.000063036 13 6 -0.000121398 -0.000148058 -0.000002720 14 1 0.000017269 0.000012713 -0.000036231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344245 RMS 0.000135287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000153802 RMS 0.000050032 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.39D-06 DEPred=-7.82D-06 R= 4.33D-01 Trust test= 4.33D-01 RLast= 5.78D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00236 0.00802 0.00884 0.01277 0.01554 Eigenvalues --- 0.01928 0.02150 0.03649 0.04150 0.05373 Eigenvalues --- 0.05550 0.09024 0.09170 0.09619 0.11969 Eigenvalues --- 0.15685 0.15956 0.15998 0.16136 0.20465 Eigenvalues --- 0.20781 0.21999 0.27015 0.27544 0.27843 Eigenvalues --- 0.28060 0.35832 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.37947 0.51004 Eigenvalues --- 0.54049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.29069445D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81570 0.24430 -0.06000 Iteration 1 RMS(Cart)= 0.00090409 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000504 ClnCor: largest displacement from symmetrization is 3.10D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07192 -0.00003 -0.00003 -0.00006 -0.00009 2.07183 R2 2.08612 -0.00014 0.00029 -0.00074 -0.00046 2.08566 R3 2.90937 0.00015 -0.00019 0.00085 0.00065 2.91002 R4 2.85730 0.00004 -0.00020 0.00038 0.00018 2.85748 R5 2.07192 -0.00003 -0.00003 -0.00006 -0.00009 2.07183 R6 2.08612 -0.00014 0.00029 -0.00074 -0.00046 2.08566 R7 2.85730 0.00004 -0.00020 0.00038 0.00018 2.85748 R8 2.05574 0.00002 -0.00004 0.00005 0.00001 2.05574 R9 2.53871 -0.00009 0.00006 -0.00021 -0.00015 2.53856 R10 2.05564 -0.00002 0.00005 -0.00016 -0.00011 2.05553 R11 2.77226 0.00011 -0.00015 0.00063 0.00049 2.77275 R12 2.05564 -0.00002 0.00005 -0.00016 -0.00011 2.05553 R13 2.53871 -0.00009 0.00006 -0.00021 -0.00015 2.53856 R14 2.05574 0.00002 -0.00004 0.00005 0.00001 2.05574 A1 1.84883 0.00001 -0.00044 0.00079 0.00035 1.84917 A2 1.91887 0.00002 -0.00021 0.00008 -0.00012 1.91875 A3 1.93555 0.00000 0.00007 -0.00048 -0.00040 1.93515 A4 1.91139 0.00004 0.00025 0.00006 0.00031 1.91171 A5 1.89248 0.00000 0.00022 -0.00035 -0.00014 1.89234 A6 1.95348 -0.00006 0.00010 -0.00006 0.00002 1.95351 A7 1.91887 0.00002 -0.00021 0.00008 -0.00012 1.91875 A8 1.91139 0.00004 0.00025 0.00006 0.00031 1.91171 A9 1.95348 -0.00006 0.00010 -0.00006 0.00002 1.95351 A10 1.84883 0.00001 -0.00044 0.00079 0.00035 1.84917 A11 1.93555 0.00000 0.00007 -0.00048 -0.00040 1.93515 A12 1.89248 0.00000 0.00022 -0.00035 -0.00014 1.89234 A13 2.07148 -0.00005 0.00001 -0.00032 -0.00030 2.07118 A14 2.10117 0.00007 -0.00020 0.00062 0.00040 2.10158 A15 2.10841 -0.00002 0.00016 -0.00029 -0.00012 2.10830 A16 2.10684 0.00003 -0.00011 0.00025 0.00013 2.10697 A17 2.10722 -0.00003 0.00000 -0.00023 -0.00023 2.10699 A18 2.06900 0.00000 0.00009 -0.00006 0.00003 2.06903 A19 2.06900 0.00000 0.00009 -0.00006 0.00003 2.06903 A20 2.10722 -0.00003 0.00000 -0.00023 -0.00023 2.10699 A21 2.10684 0.00003 -0.00011 0.00025 0.00013 2.10697 A22 2.10117 0.00007 -0.00020 0.00062 0.00040 2.10158 A23 2.07148 -0.00005 0.00001 -0.00032 -0.00030 2.07118 A24 2.10841 -0.00002 0.00016 -0.00029 -0.00012 2.10830 D1 1.22844 0.00006 -0.00033 0.00257 0.00224 1.23068 D2 -0.79613 0.00001 0.00018 0.00153 0.00171 -0.79442 D3 -2.89543 0.00002 -0.00031 0.00196 0.00165 -2.89378 D4 -0.79613 0.00001 0.00018 0.00153 0.00171 -0.79442 D5 -2.82070 -0.00004 0.00068 0.00049 0.00117 -2.81952 D6 1.36318 -0.00003 0.00019 0.00092 0.00112 1.36430 D7 -2.89543 0.00002 -0.00031 0.00196 0.00165 -2.89378 D8 1.36318 -0.00003 0.00019 0.00092 0.00112 1.36430 D9 -0.73612 -0.00001 -0.00030 0.00136 0.00106 -0.73506 D10 -0.53575 -0.00002 -0.00092 -0.00129 -0.00221 -0.53796 D11 2.67521 -0.00001 -0.00043 -0.00149 -0.00192 2.67329 D12 1.48723 -0.00001 -0.00129 -0.00081 -0.00209 1.48513 D13 -1.58500 0.00000 -0.00080 -0.00101 -0.00180 -1.58680 D14 -2.68565 0.00000 -0.00078 -0.00100 -0.00178 -2.68743 D15 0.52531 0.00001 -0.00029 -0.00120 -0.00149 0.52382 D16 0.52531 0.00001 -0.00029 -0.00120 -0.00149 0.52382 D17 -2.68565 0.00000 -0.00078 -0.00100 -0.00178 -2.68743 D18 2.67521 -0.00001 -0.00043 -0.00149 -0.00192 2.67329 D19 -0.53575 -0.00002 -0.00092 -0.00129 -0.00221 -0.53796 D20 -1.58500 0.00000 -0.00080 -0.00101 -0.00180 -1.58680 D21 1.48723 -0.00001 -0.00129 -0.00081 -0.00209 1.48513 D22 3.08815 -0.00004 -0.00039 -0.00117 -0.00156 3.08659 D23 -0.03612 0.00005 0.00119 0.00115 0.00234 -0.03377 D24 0.01740 -0.00002 0.00012 -0.00137 -0.00126 0.01615 D25 -3.10686 0.00007 0.00170 0.00095 0.00265 -3.10421 D26 2.92134 -0.00002 -0.00014 0.00107 0.00093 2.92227 D27 -0.23721 -0.00011 -0.00169 -0.00120 -0.00289 -0.24010 D28 -0.20330 0.00007 0.00141 0.00334 0.00475 -0.19855 D29 2.92134 -0.00002 -0.00014 0.00107 0.00093 2.92227 D30 -0.03612 0.00005 0.00119 0.00115 0.00234 -0.03377 D31 -3.10686 0.00007 0.00170 0.00095 0.00265 -3.10421 D32 3.08815 -0.00004 -0.00039 -0.00117 -0.00156 3.08659 D33 0.01740 -0.00002 0.00012 -0.00137 -0.00126 0.01615 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002665 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-1.209826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876944 1.136000 0.318614 2 1 0 -1.586516 1.875030 -0.071716 3 1 0 -0.811909 1.322065 1.404557 4 6 0 0.506764 1.346421 -0.323583 5 1 0 0.958284 2.270689 0.055726 6 1 0 0.390592 1.489966 -1.411711 7 6 0 -1.390905 -0.269886 0.104591 8 1 0 -2.465516 -0.439051 0.109039 9 6 0 -0.533294 -1.297821 -0.006940 10 1 0 -0.898261 -2.317317 -0.109924 11 6 0 0.916027 -1.072693 0.034128 12 1 0 1.572522 -1.932267 0.149564 13 6 0 1.422099 0.165233 -0.092417 14 1 0 2.497459 0.329569 -0.096833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096365 0.000000 3 H 1.103686 1.756465 0.000000 4 C 1.539916 2.173635 2.173928 0.000000 5 H 2.173635 2.578526 2.419260 1.096365 0.000000 6 H 2.173928 2.419260 3.066850 1.103686 1.756465 7 C 1.512111 2.161021 2.135289 2.529216 3.460578 8 H 2.246835 2.481991 2.741225 3.494213 4.366685 9 C 2.479429 3.343719 2.988939 2.859021 3.868203 10 H 3.479871 4.248638 3.942869 3.929723 4.952171 11 C 2.859021 3.868203 3.255566 2.479429 3.343719 12 H 3.929723 4.952171 4.225068 3.479871 4.248638 13 C 2.529216 3.460578 2.927454 1.512111 2.161021 14 H 3.494213 4.366685 3.767113 2.246835 2.481991 6 7 8 9 10 6 H 0.000000 7 C 2.927454 0.000000 8 H 3.767113 1.087853 0.000000 9 C 3.255566 1.343349 2.117645 0.000000 10 H 4.225068 2.116764 2.456037 1.087740 0.000000 11 C 2.988939 2.443644 3.441213 1.467276 2.204876 12 H 3.942869 3.398151 4.305472 2.204876 2.514034 13 C 2.135289 2.853267 3.939453 2.443644 3.398151 14 H 2.741225 3.939453 5.026358 3.441213 4.305472 11 12 13 14 11 C 0.000000 12 H 1.087740 0.000000 13 C 1.343349 2.116764 0.000000 14 H 2.117645 2.456037 1.087853 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 0.295610 -0.710950 1.195317 2 1 0 -0.110207 -1.284544 2.036933 3 1 0 1.385312 -0.657497 1.362097 4 6 0 -0.295610 0.710950 1.195317 5 1 0 0.110207 1.284544 2.036933 6 1 0 -1.385312 0.657497 1.362097 7 6 0 0.047018 -1.425859 -0.113724 8 1 0 0.012142 -2.513150 -0.116167 9 6 0 -0.047018 -0.732130 -1.260233 10 1 0 -0.174838 -1.244798 -2.211028 11 6 0 0.047018 0.732130 -1.260233 12 1 0 0.174838 1.244798 -2.211028 13 6 0 -0.047018 1.425859 -0.113724 14 1 0 -0.012142 2.513150 -0.116167 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0538840 5.0413100 2.6733909 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5524583206 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 53 53 NBsUse= 106 1.00D-06 NBFU= 53 53 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 (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) 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. Keep R1 ints in memory in canonical form, NReq=17178646. SCF Done: E(RB3LYP) = -233.418910756 A.U. after 12 cycles Convg = 0.1377D-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 -0.000046189 0.000029598 0.000068500 2 1 -0.000009286 -0.000012304 -0.000021374 3 1 0.000006185 -0.000004018 -0.000017864 4 6 0.000035188 0.000041313 -0.000068970 5 1 0.000012534 -0.000008634 0.000021513 6 1 -0.000004713 -0.000005472 0.000017927 7 6 0.000092603 -0.000043395 -0.000043900 8 1 -0.000028168 0.000012146 -0.000018156 9 6 0.000020866 0.000036203 0.000039440 10 1 0.000005195 -0.000011933 -0.000021087 11 6 -0.000030775 0.000027666 -0.000039863 12 1 -0.000001378 -0.000012672 0.000021250 13 6 -0.000075190 -0.000068841 0.000044644 14 1 0.000023127 0.000020344 0.000017941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092603 RMS 0.000035417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060771 RMS 0.000015497 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= 2.06D-05 DEPred=-1.21D-06 R=-1.70D+01 Trust test=-1.70D+01 RLast= 1.15D-02 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 1 0 Eigenvalues --- 0.00269 0.00802 0.00889 0.01277 0.01564 Eigenvalues --- 0.01928 0.02477 0.03650 0.03955 0.05364 Eigenvalues --- 0.05372 0.09108 0.09170 0.09628 0.11968 Eigenvalues --- 0.15605 0.15956 0.15998 0.16093 0.19832 Eigenvalues --- 0.20473 0.21999 0.26963 0.27249 0.27841 Eigenvalues --- 0.29098 0.35413 0.37216 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37297 0.38064 0.51004 Eigenvalues --- 0.53624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.09602979D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99374 0.02064 -0.03186 0.01748 Iteration 1 RMS(Cart)= 0.00032243 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 3.26D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07183 0.00000 -0.00001 0.00000 -0.00001 2.07182 R2 2.08566 -0.00001 -0.00005 -0.00002 -0.00007 2.08560 R3 2.91002 0.00002 0.00000 0.00009 0.00009 2.91011 R4 2.85748 0.00001 0.00007 -0.00001 0.00006 2.85754 R5 2.07183 0.00000 -0.00001 0.00000 -0.00001 2.07182 R6 2.08566 -0.00001 -0.00005 -0.00002 -0.00007 2.08560 R7 2.85748 0.00001 0.00007 -0.00001 0.00006 2.85754 R8 2.05574 0.00003 0.00001 0.00005 0.00006 2.05581 R9 2.53856 -0.00004 0.00000 -0.00007 -0.00007 2.53849 R10 2.05553 0.00001 0.00000 0.00002 0.00002 2.05555 R11 2.77275 -0.00006 0.00000 -0.00019 -0.00019 2.77256 R12 2.05553 0.00001 0.00000 0.00002 0.00002 2.05555 R13 2.53856 -0.00004 0.00000 -0.00007 -0.00007 2.53849 R14 2.05574 0.00003 0.00001 0.00005 0.00006 2.05581 A1 1.84917 0.00000 0.00016 0.00007 0.00023 1.84941 A2 1.91875 0.00001 0.00011 -0.00005 0.00006 1.91881 A3 1.93515 0.00000 0.00001 -0.00016 -0.00015 1.93500 A4 1.91171 0.00000 -0.00010 0.00010 0.00000 1.91171 A5 1.89234 0.00001 -0.00003 0.00019 0.00016 1.89250 A6 1.95351 -0.00003 -0.00014 -0.00014 -0.00027 1.95324 A7 1.91875 0.00001 0.00011 -0.00005 0.00006 1.91881 A8 1.91171 0.00000 -0.00010 0.00010 0.00000 1.91171 A9 1.95351 -0.00003 -0.00014 -0.00014 -0.00027 1.95324 A10 1.84917 0.00000 0.00016 0.00007 0.00023 1.84941 A11 1.93515 0.00000 0.00001 -0.00016 -0.00015 1.93500 A12 1.89234 0.00001 -0.00003 0.00019 0.00016 1.89250 A13 2.07118 -0.00003 0.00005 -0.00021 -0.00016 2.07102 A14 2.10158 0.00003 -0.00003 0.00014 0.00012 2.10170 A15 2.10830 0.00000 -0.00002 0.00006 0.00004 2.10833 A16 2.10697 0.00001 0.00004 0.00006 0.00010 2.10707 A17 2.10699 0.00000 -0.00002 -0.00006 -0.00008 2.10691 A18 2.06903 -0.00001 -0.00001 0.00000 -0.00001 2.06902 A19 2.06903 -0.00001 -0.00001 0.00000 -0.00001 2.06902 A20 2.10699 0.00000 -0.00002 -0.00006 -0.00008 2.10691 A21 2.10697 0.00001 0.00004 0.00006 0.00010 2.10707 A22 2.10158 0.00003 -0.00003 0.00014 0.00012 2.10170 A23 2.07118 -0.00003 0.00005 -0.00021 -0.00016 2.07102 A24 2.10830 0.00000 -0.00002 0.00006 0.00004 2.10833 D1 1.23068 0.00002 -0.00048 0.00058 0.00010 1.23078 D2 -0.79442 0.00001 -0.00068 0.00046 -0.00022 -0.79464 D3 -2.89378 0.00001 -0.00049 0.00024 -0.00024 -2.89403 D4 -0.79442 0.00001 -0.00068 0.00046 -0.00022 -0.79464 D5 -2.81952 0.00000 -0.00088 0.00034 -0.00053 -2.82006 D6 1.36430 0.00000 -0.00069 0.00013 -0.00056 1.36374 D7 -2.89378 0.00001 -0.00049 0.00024 -0.00024 -2.89403 D8 1.36430 0.00000 -0.00069 0.00013 -0.00056 1.36374 D9 -0.73506 0.00000 -0.00050 -0.00009 -0.00059 -0.73565 D10 -0.53796 0.00000 0.00056 -0.00018 0.00038 -0.53758 D11 2.67329 0.00001 0.00047 -0.00014 0.00033 2.67362 D12 1.48513 0.00001 0.00073 -0.00006 0.00067 1.48581 D13 -1.58680 0.00002 0.00065 -0.00003 0.00062 -1.58618 D14 -2.68743 0.00001 0.00051 0.00010 0.00061 -2.68682 D15 0.52382 0.00001 0.00043 0.00013 0.00056 0.52438 D16 0.52382 0.00001 0.00043 0.00013 0.00056 0.52438 D17 -2.68743 0.00001 0.00051 0.00010 0.00061 -2.68682 D18 2.67329 0.00001 0.00047 -0.00014 0.00033 2.67362 D19 -0.53796 0.00000 0.00056 -0.00018 0.00038 -0.53758 D20 -1.58680 0.00002 0.00065 -0.00003 0.00062 -1.58618 D21 1.48513 0.00001 0.00073 -0.00006 0.00067 1.48581 D22 3.08659 0.00000 0.00005 0.00016 0.00021 3.08680 D23 -0.03377 -0.00001 -0.00018 -0.00002 -0.00020 -0.03398 D24 0.01615 0.00001 -0.00004 0.00020 0.00016 0.01631 D25 -3.10421 0.00000 -0.00027 0.00002 -0.00025 -3.10446 D26 2.92227 -0.00001 -0.00018 -0.00023 -0.00042 2.92185 D27 -0.24010 0.00000 0.00004 -0.00005 -0.00001 -0.24011 D28 -0.19855 -0.00001 -0.00041 -0.00041 -0.00082 -0.19937 D29 2.92227 -0.00001 -0.00018 -0.00023 -0.00042 2.92185 D30 -0.03377 -0.00001 -0.00018 -0.00002 -0.00020 -0.03398 D31 -3.10421 0.00000 -0.00027 0.00002 -0.00025 -3.10446 D32 3.08659 0.00000 0.00005 0.00016 0.00021 3.08680 D33 0.01615 0.00001 -0.00004 0.00020 0.00016 0.01631 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-6.722064D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1037 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5399 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5121 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1037 -DE/DX = 0.0 ! ! R7 R(4,13) 1.5121 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3433 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4673 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3433 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9499 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9361 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8759 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5328 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.4232 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.9277 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.9361 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5328 -DE/DX = 0.0 ! ! A9 A(1,4,13) 111.9277 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9499 -DE/DX = 0.0 ! ! A11 A(5,4,13) 110.8759 -DE/DX = 0.0 ! ! A12 A(6,4,13) 108.4232 -DE/DX = 0.0 ! ! A13 A(1,7,8) 118.6697 -DE/DX = 0.0 ! ! A14 A(1,7,9) 120.4114 -DE/DX = 0.0 ! ! A15 A(8,7,9) 120.7964 -DE/DX = 0.0 ! ! A16 A(7,9,10) 120.7205 -DE/DX = 0.0 ! ! A17 A(7,9,11) 120.7218 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.5469 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.5469 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.7218 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.7205 -DE/DX = 0.0 ! ! A22 A(4,13,11) 120.4114 -DE/DX = 0.0 ! ! A23 A(4,13,14) 118.6697 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.7964 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 70.5129 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -45.517 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -165.8016 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -45.517 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -161.5468 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 78.1686 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -165.8016 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 78.1686 -DE/DX = 0.0 ! ! D9 D(7,1,4,13) -42.1161 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -30.8227 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 153.1683 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 85.0919 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -90.917 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -153.9784 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 30.0126 -DE/DX = 0.0 ! ! D16 D(1,4,13,11) 30.0126 -DE/DX = 0.0 ! ! D17 D(1,4,13,14) -153.9784 -DE/DX = 0.0 ! ! D18 D(5,4,13,11) 153.1683 -DE/DX = 0.0 ! ! D19 D(5,4,13,14) -30.8227 -DE/DX = 0.0 ! ! D20 D(6,4,13,11) -90.917 -DE/DX = 0.0 ! ! D21 D(6,4,13,14) 85.0919 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) 176.8486 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) -1.9351 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 0.9252 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -177.8584 -DE/DX = 0.0 ! ! D26 D(7,9,11,12) 167.4337 -DE/DX = 0.0 ! ! D27 D(7,9,11,13) -13.7567 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -11.3759 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 167.4337 -DE/DX = 0.0 ! ! D30 D(9,11,13,4) -1.9351 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) -177.8584 -DE/DX = 0.0 ! ! D32 D(12,11,13,4) 176.8486 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) 0.9252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876944 1.136000 0.318614 2 1 0 -1.586516 1.875030 -0.071716 3 1 0 -0.811909 1.322065 1.404557 4 6 0 0.506764 1.346421 -0.323583 5 1 0 0.958284 2.270689 0.055726 6 1 0 0.390592 1.489966 -1.411711 7 6 0 -1.390905 -0.269886 0.104591 8 1 0 -2.465516 -0.439051 0.109039 9 6 0 -0.533294 -1.297821 -0.006940 10 1 0 -0.898261 -2.317317 -0.109924 11 6 0 0.916027 -1.072693 0.034128 12 1 0 1.572522 -1.932267 0.149564 13 6 0 1.422099 0.165233 -0.092417 14 1 0 2.497459 0.329569 -0.096833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096365 0.000000 3 H 1.103686 1.756465 0.000000 4 C 1.539916 2.173635 2.173928 0.000000 5 H 2.173635 2.578526 2.419260 1.096365 0.000000 6 H 2.173928 2.419260 3.066850 1.103686 1.756465 7 C 1.512111 2.161021 2.135289 2.529216 3.460578 8 H 2.246835 2.481991 2.741225 3.494213 4.366685 9 C 2.479429 3.343719 2.988939 2.859021 3.868203 10 H 3.479871 4.248638 3.942869 3.929723 4.952171 11 C 2.859021 3.868203 3.255566 2.479429 3.343719 12 H 3.929723 4.952171 4.225068 3.479871 4.248638 13 C 2.529216 3.460578 2.927454 1.512111 2.161021 14 H 3.494213 4.366685 3.767113 2.246835 2.481991 6 7 8 9 10 6 H 0.000000 7 C 2.927454 0.000000 8 H 3.767113 1.087853 0.000000 9 C 3.255566 1.343349 2.117645 0.000000 10 H 4.225068 2.116764 2.456037 1.087740 0.000000 11 C 2.988939 2.443644 3.441213 1.467276 2.204876 12 H 3.942869 3.398151 4.305472 2.204876 2.514034 13 C 2.135289 2.853267 3.939453 2.443644 3.398151 14 H 2.741225 3.939453 5.026358 3.441213 4.305472 11 12 13 14 11 C 0.000000 12 H 1.087740 0.000000 13 C 1.343349 2.116764 0.000000 14 H 2.117645 2.456037 1.087853 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 0.295610 -0.710950 1.195317 2 1 0 -0.110207 -1.284544 2.036933 3 1 0 1.385312 -0.657497 1.362097 4 6 0 -0.295610 0.710950 1.195317 5 1 0 0.110207 1.284544 2.036933 6 1 0 -1.385312 0.657497 1.362097 7 6 0 0.047018 -1.425859 -0.113724 8 1 0 0.012142 -2.513150 -0.116167 9 6 0 -0.047018 -0.732130 -1.260233 10 1 0 -0.174838 -1.244798 -2.211028 11 6 0 0.047018 0.732130 -1.260233 12 1 0 0.174838 1.244798 -2.211028 13 6 0 -0.047018 1.425859 -0.113724 14 1 0 -0.012142 2.513150 -0.116167 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0538840 5.0413100 2.6733909 ********************************************************************** 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 -0.73479 -0.73437 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48279 -0.43745 -0.41430 Alpha occ. eigenvalues -- -0.40958 -0.38579 -0.36470 -0.32816 -0.31322 Alpha occ. eigenvalues -- -0.29945 -0.20551 Alpha virt. eigenvalues -- -0.01710 0.08745 0.09761 0.13981 0.14116 Alpha virt. eigenvalues -- 0.15340 0.16862 0.17384 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23452 0.25643 0.26987 0.34210 0.40902 Alpha virt. eigenvalues -- 0.48253 0.48784 0.53090 0.55212 0.58244 Alpha virt. eigenvalues -- 0.58619 0.60163 0.60872 0.63739 0.64306 Alpha virt. eigenvalues -- 0.64848 0.66196 0.72429 0.73465 0.76574 Alpha virt. eigenvalues -- 0.83401 0.85031 0.85172 0.86529 0.87673 Alpha virt. eigenvalues -- 0.90952 0.91249 0.94333 0.95275 0.96500 Alpha virt. eigenvalues -- 1.06364 1.06654 1.08581 1.16685 1.25059 Alpha virt. eigenvalues -- 1.34573 1.38553 1.41063 1.50896 1.51731 Alpha virt. eigenvalues -- 1.57945 1.59775 1.70387 1.72743 1.85270 Alpha virt. eigenvalues -- 1.86126 1.90179 1.93387 1.94349 2.00723 Alpha virt. eigenvalues -- 2.03640 2.05507 2.18122 2.18771 2.22660 Alpha virt. eigenvalues -- 2.23827 2.32800 2.38316 2.38947 2.52023 Alpha virt. eigenvalues -- 2.53038 2.56000 2.60921 2.67920 2.69183 Alpha virt. eigenvalues -- 2.74433 2.94606 3.17508 4.09910 4.16103 Alpha virt. eigenvalues -- 4.17199 4.37313 4.38667 4.60255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031213 0.364918 0.359888 0.372848 -0.032883 -0.036863 2 H 0.364918 0.599567 -0.037783 -0.032883 -0.000069 -0.006998 3 H 0.359888 -0.037783 0.606521 -0.036863 -0.006998 0.006693 4 C 0.372848 -0.032883 -0.036863 5.031213 0.364918 0.359888 5 H -0.032883 -0.000069 -0.006998 0.364918 0.599567 -0.037783 6 H -0.036863 -0.006998 0.006693 0.359888 -0.037783 0.606521 7 C 0.371964 -0.029596 -0.041273 -0.028036 0.003793 0.001460 8 H -0.051552 -0.004151 0.002536 0.003779 -0.000140 0.000034 9 C -0.035379 0.003135 -0.007366 -0.027389 0.000776 0.003802 10 H 0.006484 -0.000148 -0.000178 -0.000093 0.000009 0.000007 11 C -0.027389 0.000776 0.003802 -0.035379 0.003135 -0.007366 12 H -0.000093 0.000009 0.000007 0.006484 -0.000148 -0.000178 13 C -0.028036 0.003793 0.001460 0.371964 -0.029596 -0.041273 14 H 0.003779 -0.000140 0.000034 -0.051552 -0.004151 0.002536 7 8 9 10 11 12 1 C 0.371964 -0.051552 -0.035379 0.006484 -0.027389 -0.000093 2 H -0.029596 -0.004151 0.003135 -0.000148 0.000776 0.000009 3 H -0.041273 0.002536 -0.007366 -0.000178 0.003802 0.000007 4 C -0.028036 0.003779 -0.027389 -0.000093 -0.035379 0.006484 5 H 0.003793 -0.000140 0.000776 0.000009 0.003135 -0.000148 6 H 0.001460 0.000034 0.003802 0.000007 -0.007366 -0.000178 7 C 4.933938 0.361435 0.665131 -0.050024 -0.032203 0.005829 8 H 0.361435 0.600743 -0.035841 -0.008031 0.005071 -0.000167 9 C 0.665131 -0.035841 4.826633 0.361585 0.435925 -0.047876 10 H -0.050024 -0.008031 0.361585 0.615000 -0.047876 -0.005109 11 C -0.032203 0.005071 0.435925 -0.047876 4.826633 0.361585 12 H 0.005829 -0.000167 -0.047876 -0.005109 0.361585 0.615000 13 C -0.039793 0.000276 -0.032203 0.005829 0.665131 -0.050024 14 H 0.000276 0.000013 0.005071 -0.000167 -0.035841 -0.008031 13 14 1 C -0.028036 0.003779 2 H 0.003793 -0.000140 3 H 0.001460 0.000034 4 C 0.371964 -0.051552 5 H -0.029596 -0.004151 6 H -0.041273 0.002536 7 C -0.039793 0.000276 8 H 0.000276 0.000013 9 C -0.032203 0.005071 10 H 0.005829 -0.000167 11 C 0.665131 -0.035841 12 H -0.050024 -0.008031 13 C 4.933938 0.361435 14 H 0.361435 0.600743 Mulliken atomic charges: 1 1 C -0.298899 2 H 0.139570 3 H 0.149522 4 C -0.298899 5 H 0.139570 6 H 0.149522 7 C -0.122901 8 H 0.125997 9 C -0.116003 10 H 0.122714 11 C -0.116003 12 H 0.122714 13 C -0.122901 14 H 0.125997 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009806 4 C -0.009806 7 C 0.003096 9 C 0.006711 11 C 0.006711 13 C 0.003096 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 508.3057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3782 Tot= 0.3782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5967 YY= -34.5298 ZZ= -34.2373 XY= 0.0806 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8088 YY= 1.2582 ZZ= 1.5506 XY= 0.0806 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.8024 XYY= 0.0000 XXY= 0.0000 XXZ= 2.7521 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1235 XYZ= -0.4645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9404 YYYY= -293.1086 ZZZZ= -305.9238 XXXY= 9.2022 XXXZ= 0.0000 YYYX= 11.3164 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6864 XXZZ= -65.9123 YYZZ= -101.4281 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8240 N-N= 2.185524583206D+02 E-N=-9.768942089318D+02 KE= 2.310701276510D+02 Symmetry A KE= 1.181158823702D+02 Symmetry B KE= 1.129542452808D+02 1|1|UNPC-CHWS-267|FOpt|RB3LYP|6-31G(d)|C6H8|AJG110|07-Mar-2013|0||# op t b3lyp/6-31g(d) geom=connectivity||Cyclohexadiene_opt_double_bond||0, 1|C,-0.8769436627,1.13600029,0.3186138844|H,-1.5865164943,1.8750295668 ,-0.0717164012|H,-0.8119091895,1.322065206,1.4045574699|C,0.5067643927 ,1.3464211008,-0.3235829528|H,0.9582840246,2.2706886658,0.0557257571|H ,0.3905923304,1.4899664763,-1.4117106492|C,-1.3909049919,-0.2698864067 ,0.1045912491|H,-2.4655158623,-0.4390508486,0.1090392136|C,-0.53329421 39,-1.297821247,-0.0069398799|H,-0.8982605594,-2.3173170756,-0.1099243 987|C,0.916026648,-1.0726933508,0.0341280307|H,1.5725222937,-1.9322665 093,0.1495639053|C,1.4220989592,0.165233354,-0.0924174745|H,2.49745903 84,0.3295687266,-0.0968334399||Version=EM64W-G09RevC.01|State=1-A|HF=- 233.4189108|RMSD=1.377e-009|RMSF=3.542e-005|Dipole=-0.0228121,0.147036 6,-0.0009743|Quadrupole=0.9409862,1.1475288,-2.088515,-0.0331739,-0.04 55533,-0.0285459|PG=C02 [X(C6H8)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 18:40:11 2013.