Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Gau-275.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 299. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %chk=OJA_1_5_hexadiene_optimization_app_631Gd.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ 1,5 Hexadiene App Optimization ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54387 0.16975 0.5274 H 0.21005 -0.19759 1.49283 H 0.64951 1.24674 0.60256 C -0.54387 -0.16975 -0.5274 H -0.64951 -1.24674 -0.60256 H -0.21005 0.19759 -1.49283 C 2.95624 0.21895 -0.14653 H 2.97488 1.29341 -0.15382 H 3.87296 -0.27455 -0.40775 C -2.95624 -0.21895 0.14653 H -2.97488 -1.29341 0.15382 H -3.87296 0.27455 0.40775 C 1.8702 -0.45418 0.16909 H 1.89026 -1.53091 0.16536 C -1.8702 0.45418 -0.16909 H -1.89026 1.53091 -0.16536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.5528 estimate D2E/DX2 ! ! R4 R(1,13) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,15) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0746 estimate D2E/DX2 ! ! R9 R(7,9) 1.0734 estimate D2E/DX2 ! ! R10 R(7,13) 1.3161 estimate D2E/DX2 ! ! R11 R(10,11) 1.0746 estimate D2E/DX2 ! ! R12 R(10,12) 1.0734 estimate D2E/DX2 ! ! R13 R(10,15) 1.3161 estimate D2E/DX2 ! ! R14 R(13,14) 1.0769 estimate D2E/DX2 ! ! R15 R(15,16) 1.0769 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.715 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3445 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.9726 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4122 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.9612 estimate D2E/DX2 ! ! A6 A(4,1,13) 111.3488 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4122 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3445 estimate D2E/DX2 ! ! A9 A(1,4,15) 111.3488 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.715 estimate D2E/DX2 ! ! A11 A(5,4,15) 109.9612 estimate D2E/DX2 ! ! A12 A(6,4,15) 109.9726 estimate D2E/DX2 ! ! A13 A(8,7,9) 116.3095 estimate D2E/DX2 ! ! A14 A(8,7,13) 121.8227 estimate D2E/DX2 ! ! A15 A(9,7,13) 121.8675 estimate D2E/DX2 ! ! A16 A(11,10,12) 116.3095 estimate D2E/DX2 ! ! A17 A(11,10,15) 121.8227 estimate D2E/DX2 ! ! A18 A(12,10,15) 121.8675 estimate D2E/DX2 ! ! A19 A(1,13,7) 124.8058 estimate D2E/DX2 ! ! A20 A(1,13,14) 115.5065 estimate D2E/DX2 ! ! A21 A(7,13,14) 119.6797 estimate D2E/DX2 ! ! A22 A(4,15,10) 124.8058 estimate D2E/DX2 ! ! A23 A(4,15,16) 115.5065 estimate D2E/DX2 ! ! A24 A(10,15,16) 119.6797 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.8228 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,15) 58.9374 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.8228 estimate D2E/DX2 ! ! D6 D(3,1,4,15) -58.2398 estimate D2E/DX2 ! ! D7 D(13,1,4,5) 58.2398 estimate D2E/DX2 ! ! D8 D(13,1,4,6) -58.9374 estimate D2E/DX2 ! ! D9 D(13,1,4,15) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,13,7) -125.2257 estimate D2E/DX2 ! ! D11 D(2,1,13,14) 55.8156 estimate D2E/DX2 ! ! D12 D(3,1,13,7) -6.7722 estimate D2E/DX2 ! ! D13 D(3,1,13,14) 174.2692 estimate D2E/DX2 ! ! D14 D(4,1,13,7) 114.6688 estimate D2E/DX2 ! ! D15 D(4,1,13,14) -64.2899 estimate D2E/DX2 ! ! D16 D(1,4,15,10) -114.6688 estimate D2E/DX2 ! ! D17 D(1,4,15,16) 64.2899 estimate D2E/DX2 ! ! D18 D(5,4,15,10) 6.7722 estimate D2E/DX2 ! ! D19 D(5,4,15,16) -174.2692 estimate D2E/DX2 ! ! D20 D(6,4,15,10) 125.2257 estimate D2E/DX2 ! ! D21 D(6,4,15,16) -55.8156 estimate D2E/DX2 ! ! D22 D(8,7,13,1) 1.0921 estimate D2E/DX2 ! ! D23 D(8,7,13,14) -179.9897 estimate D2E/DX2 ! ! D24 D(9,7,13,1) -179.1081 estimate D2E/DX2 ! ! D25 D(9,7,13,14) -0.1899 estimate D2E/DX2 ! ! D26 D(11,10,15,4) -1.0921 estimate D2E/DX2 ! ! D27 D(11,10,15,16) 179.9897 estimate D2E/DX2 ! ! D28 D(12,10,15,4) 179.1081 estimate D2E/DX2 ! ! D29 D(12,10,15,16) 0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169748 0.527397 2 1 0 0.210047 -0.197587 1.492832 3 1 0 0.649511 1.246742 0.602559 4 6 0 -0.543872 -0.169748 -0.527397 5 1 0 -0.649511 -1.246742 -0.602559 6 1 0 -0.210047 0.197587 -1.492832 7 6 0 2.956243 0.218949 -0.146530 8 1 0 2.974882 1.293409 -0.153823 9 1 0 3.872959 -0.274552 -0.407748 10 6 0 -2.956243 -0.218949 0.146530 11 1 0 -2.974882 -1.293409 0.153823 12 1 0 -3.872959 0.274552 0.407748 13 6 0 1.870201 -0.454176 0.169087 14 1 0 1.890260 -1.530907 0.165356 15 6 0 -1.870201 0.454176 -0.169087 16 1 0 -1.890260 1.530907 -0.165356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156501 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156501 3.040860 2.496043 1.085559 1.752655 7 C 2.505221 3.225307 2.634105 3.542168 3.918887 8 H 2.763418 3.546668 2.445740 3.829101 4.448590 9 H 3.486361 4.127354 3.704818 4.419694 4.629885 10 C 3.542168 3.440695 3.918887 2.505221 2.634105 11 H 3.829101 3.624575 4.448590 2.763418 2.445740 12 H 4.419694 4.251031 4.629885 3.486361 3.704818 13 C 1.508912 2.138749 2.138014 2.528584 2.751825 14 H 2.199104 2.522508 3.073424 2.873614 2.668497 15 C 2.528584 2.741204 2.751825 1.508912 2.138014 16 H 2.873614 3.185681 2.668497 2.199104 3.073424 6 7 8 9 10 6 H 0.000000 7 C 3.440695 0.000000 8 H 3.624575 1.074646 0.000000 9 H 4.251031 1.073381 1.824698 0.000000 10 C 3.225307 5.935919 6.128269 6.851884 0.000000 11 H 3.546668 6.128269 6.495072 6.945959 1.074646 12 H 4.127354 6.851884 6.945959 7.808059 1.073381 13 C 2.741204 1.316131 2.092521 2.091900 4.832225 14 H 3.185681 2.072581 3.042210 2.416189 5.020974 15 C 2.138749 4.832225 4.917252 5.794125 1.316131 16 H 2.522508 5.020974 4.870948 6.044264 2.072581 11 12 13 14 15 11 H 0.000000 12 H 1.824698 0.000000 13 C 4.917252 5.794125 0.000000 14 H 4.870948 6.044264 1.076924 0.000000 15 C 2.092521 2.091900 3.863944 4.265380 0.000000 16 H 3.042210 2.416189 4.265380 4.876105 1.076924 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169748 0.527397 2 1 0 0.210047 -0.197587 1.492832 3 1 0 0.649511 1.246742 0.602559 4 6 0 -0.543872 -0.169748 -0.527397 5 1 0 -0.649511 -1.246742 -0.602559 6 1 0 -0.210047 0.197587 -1.492832 7 6 0 2.956243 0.218949 -0.146530 8 1 0 2.974882 1.293409 -0.153823 9 1 0 3.872959 -0.274552 -0.407748 10 6 0 -2.956243 -0.218949 0.146530 11 1 0 -2.974882 -1.293409 0.153823 12 1 0 -3.872959 0.274552 0.407748 13 6 0 1.870201 -0.454176 0.169087 14 1 0 1.890260 -1.530907 0.165356 15 6 0 -1.870201 0.454176 -0.169087 16 1 0 -1.890260 1.530907 -0.165356 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053264 1.3639166 1.3466840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976916929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609546957 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051629 0.364679 0.369321 0.355126 -0.038300 -0.043136 2 H 0.364679 0.592129 -0.035778 -0.043136 -0.004714 0.006384 3 H 0.369321 -0.035778 0.594867 -0.038300 0.005537 -0.004714 4 C 0.355126 -0.043136 -0.038300 5.051629 0.369321 0.364679 5 H -0.038300 -0.004714 0.005537 0.369321 0.594867 -0.035778 6 H -0.043136 0.006384 -0.004714 0.364679 -0.035778 0.592129 7 C -0.032575 0.001487 -0.007222 -0.002432 0.000078 0.002029 8 H -0.013615 0.000174 0.007242 0.000234 0.000025 0.000101 9 H 0.005339 -0.000224 0.000047 -0.000113 0.000005 -0.000066 10 C -0.002432 0.002029 0.000078 -0.032575 -0.007222 0.001487 11 H 0.000234 0.000101 0.000025 -0.013615 0.007242 0.000174 12 H -0.000113 -0.000066 0.000005 0.005339 0.000047 -0.000224 13 C 0.389218 -0.031323 -0.037343 -0.043179 -0.002162 0.000363 14 H -0.057386 -0.002378 0.005550 -0.001888 0.003953 -0.000183 15 C -0.043179 0.000363 -0.002162 0.389218 -0.037343 -0.031323 16 H -0.001888 -0.000183 0.003953 -0.057386 0.005550 -0.002378 7 8 9 10 11 12 1 C -0.032575 -0.013615 0.005339 -0.002432 0.000234 -0.000113 2 H 0.001487 0.000174 -0.000224 0.002029 0.000101 -0.000066 3 H -0.007222 0.007242 0.000047 0.000078 0.000025 0.000005 4 C -0.002432 0.000234 -0.000113 -0.032575 -0.013615 0.005339 5 H 0.000078 0.000025 0.000005 -0.007222 0.007242 0.000047 6 H 0.002029 0.000101 -0.000066 0.001487 0.000174 -0.000224 7 C 4.993751 0.370518 0.366701 -0.000002 0.000000 0.000000 8 H 0.370518 0.575951 -0.045748 0.000000 0.000000 0.000000 9 H 0.366701 -0.045748 0.570552 0.000000 0.000000 0.000000 10 C -0.000002 0.000000 0.000000 4.993751 0.370518 0.366701 11 H 0.000000 0.000000 0.000000 0.370518 0.575951 -0.045748 12 H 0.000000 0.000000 0.000000 0.366701 -0.045748 0.570552 13 C 0.696107 -0.035490 -0.024943 -0.000024 -0.000013 0.000002 14 H -0.049094 0.006652 -0.008986 0.000001 0.000000 0.000000 15 C -0.000024 -0.000013 0.000002 0.696107 -0.035490 -0.024943 16 H 0.000001 0.000000 0.000000 -0.049094 0.006652 -0.008986 13 14 15 16 1 C 0.389218 -0.057386 -0.043179 -0.001888 2 H -0.031323 -0.002378 0.000363 -0.000183 3 H -0.037343 0.005550 -0.002162 0.003953 4 C -0.043179 -0.001888 0.389218 -0.057386 5 H -0.002162 0.003953 -0.037343 0.005550 6 H 0.000363 -0.000183 -0.031323 -0.002378 7 C 0.696107 -0.049094 -0.000024 0.000001 8 H -0.035490 0.006652 -0.000013 0.000000 9 H -0.024943 -0.008986 0.000002 0.000000 10 C -0.000024 0.000001 0.696107 -0.049094 11 H -0.000013 0.000000 -0.035490 0.006652 12 H 0.000002 0.000000 -0.024943 -0.008986 13 C 4.758324 0.368938 0.004245 0.000007 14 H 0.368938 0.610586 0.000007 0.000006 15 C 0.004245 0.000007 4.758324 0.368938 16 H 0.000007 0.000006 0.368938 0.610586 Mulliken charges: 1 1 C -0.302923 2 H 0.150457 3 H 0.138893 4 C -0.302923 5 H 0.138893 6 H 0.150457 7 C -0.339323 8 H 0.133969 9 H 0.137432 10 C -0.339323 11 H 0.133969 12 H 0.137432 13 C -0.042728 14 H 0.124223 15 C -0.042728 16 H 0.124223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013573 4 C -0.013573 7 C -0.067922 10 C -0.067922 13 C 0.081495 15 C 0.081495 Electronic spatial extent (au): = 908.1607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= -0.1192 XZ= -1.2060 YZ= -0.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2019 XY= -0.1192 XZ= -1.2060 YZ= -0.2611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9048 YYYY= -98.7788 ZZZZ= -86.3313 XXXY= -6.2960 XXXZ= -27.8050 YYYX= 0.9405 YYYZ= -0.2305 ZZZX= 0.1012 ZZZY= -1.1442 XXYY= -182.6309 XXZZ= -209.6561 YYZZ= -33.1645 XXYZ= 1.1649 YYXZ= -0.2582 ZZXY= -0.1614 N-N= 2.130976916929D+02 E-N=-9.683960578263D+02 KE= 2.325014270129D+02 Symmetry AG KE= 1.178149136688D+02 Symmetry AU KE= 1.146865133441D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003641565 -0.008506738 -0.012490312 2 1 -0.002843671 -0.002113333 0.007755330 3 1 0.000975771 0.008108447 0.001376088 4 6 -0.003641565 0.008506738 0.012490312 5 1 -0.000975771 -0.008108447 -0.001376088 6 1 0.002843671 0.002113333 -0.007755330 7 6 0.010377689 0.004742530 -0.002937830 8 1 0.000128187 0.010017365 0.000021933 9 1 0.008663556 -0.004420311 -0.002541653 10 6 -0.010377689 -0.004742530 0.002937830 11 1 -0.000128187 -0.010017365 -0.000021933 12 1 -0.008663556 0.004420311 0.002541653 13 6 -0.019034702 0.001574726 0.007180117 14 1 0.000419747 -0.010248492 -0.000314339 15 6 0.019034702 -0.001574726 -0.007180117 16 1 -0.000419747 0.010248492 0.000314339 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034702 RMS 0.007201921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022416526 RMS 0.005336307 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.27046148D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358258 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008921 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 9.10D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R2 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R3 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R4 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R5 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R6 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R7 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R8 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R9 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R10 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R11 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R12 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R13 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R14 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R15 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 A1 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A2 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A3 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A4 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A5 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A6 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A7 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A8 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A9 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A10 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A11 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A12 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A13 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A14 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A15 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A16 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A17 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A18 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A19 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A20 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A21 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A22 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A23 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A24 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 D1 -1.09646 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09646 0.00083 0.00000 0.01309 0.01311 1.10957 D6 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D7 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D8 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D11 0.97417 0.00062 0.00000 0.01843 0.01843 0.99260 D12 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D13 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D14 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D15 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D16 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D17 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D18 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D19 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D20 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D21 -0.97417 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D22 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D23 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 D24 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D25 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 D26 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D27 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 D28 3.12603 -0.00010 0.00000 -0.00336 -0.00335 3.12267 D29 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00311 Item Value Threshold Converged? Maximum Force 0.022417 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078270 0.001800 NO RMS Displacement 0.023548 0.001200 NO Predicted change in Energy=-2.162202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551266 0.168976 0.520069 2 1 0 0.216486 -0.193708 1.501010 3 1 0 0.661034 1.257639 0.597674 4 6 0 -0.551266 -0.168976 -0.520069 5 1 0 -0.661034 -1.257639 -0.597674 6 1 0 -0.216486 0.193708 -1.501010 7 6 0 2.986686 0.224018 -0.145455 8 1 0 3.011224 1.312680 -0.148681 9 1 0 3.914378 -0.279236 -0.408398 10 6 0 -2.986686 -0.224018 0.145455 11 1 0 -3.011224 -1.312680 0.148681 12 1 0 -3.914378 0.279236 0.408398 13 6 0 1.879408 -0.452447 0.167890 14 1 0 1.898223 -1.543923 0.159064 15 6 0 -1.879408 0.452447 -0.167890 16 1 0 -1.898223 1.543923 -0.159064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098118 0.000000 3 H 1.096931 1.766366 0.000000 4 C 1.552957 2.162132 2.180424 0.000000 5 H 2.180424 2.511268 3.082750 1.096931 0.000000 6 H 2.162132 3.057725 2.511268 1.098118 1.766366 7 C 2.525317 3.249516 2.651277 3.579369 3.963038 8 H 2.794043 3.577882 2.466468 3.876154 4.504843 9 H 3.517594 4.162638 3.736096 4.468400 4.682680 10 C 3.579369 3.478327 3.963038 2.525317 2.651277 11 H 3.876154 3.674099 4.504843 2.794043 2.466468 12 H 4.468400 4.299013 4.682680 3.517594 3.736096 13 C 1.508031 2.146966 2.143255 2.542010 2.772772 14 H 2.208765 2.540106 3.093827 2.889930 2.684103 15 C 2.542010 2.755996 2.772772 1.508031 2.143255 16 H 2.889930 3.201125 2.684103 2.208765 3.093827 6 7 8 9 10 6 H 0.000000 7 C 3.478327 0.000000 8 H 3.674099 1.088943 0.000000 9 H 4.299013 1.087665 1.848605 0.000000 10 C 3.249516 5.997211 6.198619 6.923473 0.000000 11 H 3.577882 6.198619 6.576535 7.024407 1.088943 12 H 4.162638 6.923473 7.024407 7.891037 1.087665 13 C 2.755996 1.334861 2.120589 2.122077 4.871504 14 H 3.201125 2.098356 3.081178 2.446697 5.060106 15 C 2.146966 4.871504 4.965747 5.844755 1.334861 16 H 2.540106 5.060106 4.914901 6.096918 2.098356 11 12 13 14 15 11 H 0.000000 12 H 1.848605 0.000000 13 C 4.965747 5.844755 0.000000 14 H 4.914901 6.096918 1.091674 0.000000 15 C 2.120589 2.122077 3.880757 4.285194 0.000000 16 H 3.081178 2.446697 4.285194 4.903978 1.091674 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551266 0.168976 0.520069 2 1 0 0.216486 -0.193708 1.501010 3 1 0 0.661034 1.257639 0.597674 4 6 0 -0.551266 -0.168976 -0.520069 5 1 0 -0.661034 -1.257639 -0.597674 6 1 0 -0.216486 0.193708 -1.501010 7 6 0 2.986686 0.224018 -0.145455 8 1 0 3.011224 1.312680 -0.148681 9 1 0 3.914378 -0.279236 -0.408398 10 6 0 -2.986686 -0.224018 0.145455 11 1 0 -3.011224 -1.312680 0.148681 12 1 0 -3.914378 0.279236 0.408398 13 6 0 1.879408 -0.452447 0.167890 14 1 0 1.898223 -1.543923 0.159064 15 6 0 -1.879408 0.452447 -0.167890 16 1 0 -1.898223 1.543923 -0.159064 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635584 1.3408389 1.3227249 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4188900364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_app_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000093 -0.000315 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612480 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 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 0.001053401 -0.001717868 -0.002956378 2 1 0.000041382 0.000276911 0.000764872 3 1 -0.000188461 0.000443027 0.000374511 4 6 -0.001053401 0.001717868 0.002956378 5 1 0.000188461 -0.000443027 -0.000374511 6 1 -0.000041382 -0.000276911 -0.000764872 7 6 -0.000548964 -0.000960030 0.000245156 8 1 -0.000348230 -0.000287412 0.000044734 9 1 -0.000530914 -0.000032441 0.000320303 10 6 0.000548964 0.000960030 -0.000245156 11 1 0.000348230 0.000287412 -0.000044734 12 1 0.000530914 0.000032441 -0.000320303 13 6 -0.000956119 0.001787421 0.000346648 14 1 0.000668390 0.000003598 -0.000371680 15 6 0.000956119 -0.001787421 -0.000346648 16 1 -0.000668390 -0.000003598 0.000371680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956378 RMS 0.000924774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975002 RMS 0.000581611 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3640D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30854 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67106 RFO step: Lambda=-9.79877153D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874291 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R2 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R3 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R4 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R5 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R6 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R8 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R9 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R10 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R11 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R12 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R13 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R14 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R15 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 A1 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A2 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A3 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A4 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A5 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A6 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A7 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A8 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A9 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A10 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A11 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A12 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A13 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A14 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A15 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A16 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A17 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A18 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A19 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A20 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A22 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A23 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A24 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 D1 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02249 -0.00005 0.00011 -0.00154 -0.00142 1.02107 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D6 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D7 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 D8 -1.02249 0.00005 -0.00011 0.00154 0.00142 -1.02107 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D11 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D12 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D13 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D14 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D15 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D16 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D17 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D18 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D19 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D20 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D21 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D22 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D23 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D24 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D25 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D26 -0.02235 0.00008 0.00006 0.00305 0.00311 -0.01924 D27 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 D28 3.12267 0.00017 0.00006 0.00588 0.00594 3.12861 D29 0.00311 0.00010 0.00000 0.00245 0.00246 0.00556 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025129 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-5.058658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553898 0.171349 0.514322 2 1 0 0.225566 -0.183401 1.501559 3 1 0 0.662808 1.261303 0.587590 4 6 0 -0.553898 -0.171349 -0.514322 5 1 0 -0.662808 -1.261303 -0.587590 6 1 0 -0.225566 0.183401 -1.501559 7 6 0 2.987730 0.223907 -0.142819 8 1 0 3.013660 1.312404 -0.139451 9 1 0 3.914947 -0.281394 -0.401664 10 6 0 -2.987730 -0.223907 0.142819 11 1 0 -3.013660 -1.312404 0.139451 12 1 0 -3.914947 0.281394 0.401664 13 6 0 1.878208 -0.450488 0.161600 14 1 0 1.899099 -1.542160 0.145766 15 6 0 -1.878208 0.450488 -0.161600 16 1 0 -1.899099 1.542160 -0.145766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099221 0.000000 3 H 1.097829 1.764565 0.000000 4 C 1.550085 2.161362 2.178779 0.000000 5 H 2.178779 2.513091 3.082507 1.097829 0.000000 6 H 2.161362 3.058886 2.513091 1.099221 1.764565 7 C 2.521533 3.240282 2.648575 3.582928 3.966118 8 H 2.789239 3.564241 2.461241 3.881949 4.510124 9 H 3.512927 4.152516 3.732954 4.471619 4.685150 10 C 3.582928 3.488995 3.966118 2.521533 2.648575 11 H 3.881949 3.690877 4.510124 2.789239 2.461241 12 H 4.471619 4.309251 4.685150 3.512927 3.732954 13 C 1.504955 2.144307 2.142171 2.539671 2.770463 14 H 2.209415 2.546589 3.095647 2.886526 2.679563 15 C 2.539671 2.755680 2.770463 1.504955 2.142171 16 H 2.886526 3.194595 2.679563 2.209415 3.095647 6 7 8 9 10 6 H 0.000000 7 C 3.488995 0.000000 8 H 3.690877 1.088811 0.000000 9 H 4.309251 1.087227 1.849666 0.000000 10 C 3.240282 5.999020 6.201339 6.924356 0.000000 11 H 3.564241 6.201339 6.579969 7.025765 1.088811 12 H 4.152516 6.924356 7.025765 7.891090 1.087227 13 C 2.755680 1.333611 2.118413 2.119945 4.871246 14 H 3.194595 2.094610 3.077683 2.439847 5.061511 15 C 2.144307 4.871246 4.967269 5.844135 1.333611 16 H 2.546589 5.061511 4.918132 6.098685 2.094610 11 12 13 14 15 11 H 0.000000 12 H 1.849666 0.000000 13 C 4.967269 5.844135 0.000000 14 H 4.918132 6.098685 1.091987 0.000000 15 C 2.118413 2.119945 3.876451 4.281724 0.000000 16 H 3.077683 2.439847 4.281724 4.901462 1.091987 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553898 0.171349 0.514322 2 1 0 0.225566 -0.183401 1.501559 3 1 0 0.662808 1.261303 0.587590 4 6 0 -0.553898 -0.171349 -0.514322 5 1 0 -0.662808 -1.261303 -0.587590 6 1 0 -0.225566 0.183401 -1.501559 7 6 0 2.987730 0.223907 -0.142819 8 1 0 3.013660 1.312404 -0.139451 9 1 0 3.914947 -0.281394 -0.401664 10 6 0 -2.987730 -0.223907 0.142819 11 1 0 -3.013660 -1.312404 0.139451 12 1 0 -3.914947 0.281394 0.401664 13 6 0 1.878208 -0.450488 0.161600 14 1 0 1.899099 -1.542160 0.145766 15 6 0 -1.878208 0.450488 -0.161600 16 1 0 -1.899099 1.542160 -0.145766 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032655 1.3411168 1.3222543 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5715543520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_app_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 -0.000186 -0.000076 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611679289 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0103 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 0.000127228 -0.000549871 -0.000952847 2 1 0.000045124 0.000183684 0.000192407 3 1 -0.000021242 -0.000014011 0.000095355 4 6 -0.000127228 0.000549871 0.000952847 5 1 0.000021242 0.000014011 -0.000095355 6 1 -0.000045124 -0.000183684 -0.000192407 7 6 0.000276417 -0.000057919 0.000121459 8 1 -0.000071391 -0.000189842 -0.000048712 9 1 -0.000231142 0.000049426 0.000102016 10 6 -0.000276417 0.000057919 -0.000121459 11 1 0.000071391 0.000189842 0.000048712 12 1 0.000231142 -0.000049426 -0.000102016 13 6 -0.000290848 0.000293843 0.000188153 14 1 0.000115300 0.000135414 -0.000178345 15 6 0.000290848 -0.000293843 -0.000188153 16 1 -0.000115300 -0.000135414 0.000178345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952847 RMS 0.000272571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399987 RMS 0.000140718 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.68D-05 DEPred=-5.06D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6575D-01 1.7669D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04986 0.05405 0.09175 0.09291 Eigenvalues --- 0.12813 0.12878 0.15539 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21294 0.21948 Eigenvalues --- 0.22000 0.22036 0.27178 0.31460 0.31843 Eigenvalues --- 0.35055 0.35331 0.35424 0.35479 0.36369 Eigenvalues --- 0.36432 0.36649 0.36713 0.36806 0.37327 Eigenvalues --- 0.62905 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63824725D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50040 -0.50040 Iteration 1 RMS(Cart)= 0.01124727 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 2.85D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R2 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R3 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R4 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R5 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R6 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R7 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R8 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R9 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R10 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R11 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R12 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R13 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R14 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R15 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 A1 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A2 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A3 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A4 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A5 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A6 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A7 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A8 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A9 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A10 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A11 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A12 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A13 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A14 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A15 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A16 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A17 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A18 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A19 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A20 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A21 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A22 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A23 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A24 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 D1 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D6 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D7 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D8 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D11 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D12 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D13 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D14 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D15 -1.09366 0.00007 0.00698 0.01229 0.01927 -1.07440 D16 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D17 1.09366 -0.00007 -0.00698 -0.01229 -0.01927 1.07440 D18 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D19 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D20 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D21 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D22 0.01924 -0.00007 -0.00155 -0.00231 -0.00387 0.01538 D23 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D24 -3.12861 -0.00004 -0.00297 0.00008 -0.00288 -3.13149 D25 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D26 -0.01924 0.00007 0.00155 0.00231 0.00387 -0.01538 D27 3.14090 0.00005 -0.00019 0.00206 0.00187 -3.14041 D28 3.12861 0.00004 0.00297 -0.00008 0.00288 3.13149 D29 0.00556 0.00002 0.00123 -0.00034 0.00089 0.00646 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030799 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.621314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557351 0.174820 0.508188 2 1 0 0.235899 -0.170449 1.501625 3 1 0 0.666133 1.265486 0.574422 4 6 0 -0.557351 -0.174820 -0.508188 5 1 0 -0.666133 -1.265486 -0.574422 6 1 0 -0.235899 0.170449 -1.501625 7 6 0 2.993470 0.224470 -0.138485 8 1 0 3.022961 1.312552 -0.127727 9 1 0 3.919362 -0.283124 -0.395767 10 6 0 -2.993470 -0.224470 0.138485 11 1 0 -3.022961 -1.312552 0.127727 12 1 0 -3.919362 0.283124 0.395767 13 6 0 1.879783 -0.447617 0.154852 14 1 0 1.899223 -1.539065 0.129468 15 6 0 -1.879783 0.447617 -0.154852 16 1 0 -1.899223 1.539065 -0.129468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099754 0.000000 3 H 1.098076 1.762588 0.000000 4 C 1.548493 2.160697 2.177944 0.000000 5 H 2.177944 2.514506 3.082304 1.098076 0.000000 6 H 2.160697 3.059136 2.514506 1.099754 1.762588 7 C 2.520978 3.232665 2.647348 3.592276 3.975262 8 H 2.788916 3.552717 2.459648 3.895595 4.522746 9 H 3.511405 4.144960 3.731348 4.479434 4.692944 10 C 3.592276 3.505694 3.975262 2.520978 2.647348 11 H 3.895595 3.716472 4.522746 2.788916 2.459648 12 H 4.479434 4.323754 4.692944 3.511405 3.731348 13 C 1.503695 2.143122 2.140959 2.540406 2.771721 14 H 2.209401 2.553932 3.095803 2.881410 2.674203 15 C 2.540406 2.757178 2.771721 1.503695 2.140959 16 H 2.881410 3.184595 2.674203 2.209401 3.095803 6 7 8 9 10 6 H 0.000000 7 C 3.505694 0.000000 8 H 3.716472 1.088535 0.000000 9 H 4.323754 1.086794 1.849747 0.000000 10 C 3.232665 6.010135 6.215364 6.933695 0.000000 11 H 3.552717 6.215364 6.596181 7.037729 1.088535 12 H 4.144960 6.933695 7.037729 7.898909 1.086794 13 C 2.757178 1.333435 2.117759 2.118991 4.878387 14 H 3.184595 2.092661 3.075818 2.436026 5.066230 15 C 2.143122 4.878387 4.978528 5.849966 1.333435 16 H 2.553932 5.066230 4.927394 6.103051 2.092661 11 12 13 14 15 11 H 0.000000 12 H 1.849747 0.000000 13 C 4.978528 5.849966 0.000000 14 H 4.927394 6.103051 1.091916 0.000000 15 C 2.117759 2.118991 3.877073 4.278858 0.000000 16 H 3.075818 2.436026 4.278858 4.895929 1.091916 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557351 0.174820 0.508188 2 1 0 0.235899 -0.170449 1.501625 3 1 0 0.666133 1.265486 0.574422 4 6 0 -0.557351 -0.174820 -0.508188 5 1 0 -0.666133 -1.265486 -0.574422 6 1 0 -0.235899 0.170449 -1.501625 7 6 0 2.993470 0.224470 -0.138485 8 1 0 3.022961 1.312552 -0.127727 9 1 0 3.919362 -0.283124 -0.395767 10 6 0 -2.993470 -0.224470 0.138485 11 1 0 -3.022961 -1.312552 0.127727 12 1 0 -3.919362 0.283124 0.395767 13 6 0 1.879783 -0.447617 0.154852 14 1 0 1.899223 -1.539065 0.129468 15 6 0 -1.879783 0.447617 -0.154852 16 1 0 -1.899223 1.539065 -0.129468 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656680 1.3376746 1.3180010 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5520306874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_app_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 -0.000099 -0.000174 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698336 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0103 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 -0.000321965 0.000217855 0.000245248 2 1 0.000064965 0.000003281 -0.000044924 3 1 0.000021693 -0.000064564 -0.000080545 4 6 0.000321965 -0.000217855 -0.000245248 5 1 -0.000021693 0.000064564 0.000080545 6 1 -0.000064965 -0.000003281 0.000044924 7 6 0.000032465 0.000150374 0.000069404 8 1 0.000048046 -0.000001175 -0.000030675 9 1 0.000037864 -0.000000845 0.000022194 10 6 -0.000032465 -0.000150374 -0.000069404 11 1 -0.000048046 0.000001175 0.000030675 12 1 -0.000037864 0.000000845 -0.000022194 13 6 0.000187501 -0.000243041 -0.000139023 14 1 -0.000112247 0.000029099 -0.000013910 15 6 -0.000187501 0.000243041 0.000139023 16 1 0.000112247 -0.000029099 0.000013910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321965 RMS 0.000127394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224051 RMS 0.000062745 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.90D-05 DEPred=-1.62D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.6575D-01 2.1505D-01 Trust test= 1.17D+00 RLast= 7.17D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09190 0.09333 Eigenvalues --- 0.12841 0.12905 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16884 0.21795 0.21943 Eigenvalues --- 0.22000 0.22044 0.27207 0.31460 0.33656 Eigenvalues --- 0.35280 0.35331 0.35424 0.35803 0.36369 Eigenvalues --- 0.36521 0.36649 0.36751 0.36806 0.37485 Eigenvalues --- 0.62905 0.69582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.78337574D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35996 -0.47860 0.11864 Iteration 1 RMS(Cart)= 0.00604110 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 7.77D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R2 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R3 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R4 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R5 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R6 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R7 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R8 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R9 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R10 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R11 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R12 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R13 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R14 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R15 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 A1 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A2 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A3 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A4 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A5 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A6 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A7 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A8 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A9 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A10 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A11 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A12 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A13 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A14 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A15 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A16 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A17 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A18 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A19 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A20 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A22 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A23 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A24 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 D1 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D6 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D7 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D8 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D11 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D12 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D13 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D14 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D15 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D16 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D17 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D18 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D19 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D20 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D21 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D22 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D23 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 D24 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D25 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D26 -0.01538 0.00003 0.00102 0.00112 0.00215 -0.01323 D27 -3.14041 0.00000 0.00072 -0.00085 -0.00014 -3.14055 D28 3.13149 0.00003 0.00033 0.00231 0.00264 3.13413 D29 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015941 0.001800 NO RMS Displacement 0.006039 0.001200 NO Predicted change in Energy=-2.414536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558788 0.177182 0.505467 2 1 0 0.241203 -0.163989 1.501609 3 1 0 0.667563 1.268116 0.566857 4 6 0 -0.558788 -0.177182 -0.505467 5 1 0 -0.667563 -1.268116 -0.566857 6 1 0 -0.241203 0.163989 -1.501609 7 6 0 2.996418 0.224936 -0.136507 8 1 0 3.028368 1.312871 -0.121183 9 1 0 3.922016 -0.283698 -0.392749 10 6 0 -2.996418 -0.224936 0.136507 11 1 0 -3.028368 -1.312871 0.121183 12 1 0 -3.922016 0.283698 0.392749 13 6 0 1.880513 -0.446224 0.150774 14 1 0 1.897727 -1.537581 0.121033 15 6 0 -1.880513 0.446224 -0.150774 16 1 0 -1.897727 1.537581 -0.121033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099799 0.000000 3 H 1.098061 1.762518 0.000000 4 C 1.548075 2.160674 2.177774 0.000000 5 H 2.177774 2.514657 3.082262 1.098061 0.000000 6 H 2.160674 3.059346 2.514657 1.099799 1.762518 7 C 2.521201 3.228916 2.646982 3.596849 3.979844 8 H 2.789499 3.547233 2.459432 3.903284 4.529904 9 H 3.511482 4.141414 3.731011 4.483487 4.697194 10 C 3.596849 3.514173 3.979844 2.521201 2.646982 11 H 3.903284 3.730362 4.529904 2.789499 2.459432 12 H 4.483487 4.331557 4.697194 3.511482 3.731011 13 C 1.503795 2.142837 2.140872 2.540320 2.771857 14 H 2.209290 2.556720 3.095803 2.877091 2.669554 15 C 2.540320 2.757609 2.771857 1.503795 2.140872 16 H 2.877091 3.178573 2.669554 2.209290 3.095803 6 7 8 9 10 6 H 0.000000 7 C 3.514173 0.000000 8 H 3.730362 1.088512 0.000000 9 H 4.331557 1.086785 1.849700 0.000000 10 C 3.228916 6.015897 6.223288 6.938898 0.000000 11 H 3.547233 6.223288 6.605855 7.044940 1.088512 12 H 4.141414 6.938898 7.044940 7.903657 1.086785 13 C 2.757609 1.333503 2.118006 2.118860 4.881970 14 H 3.178573 2.092824 3.076052 2.435968 5.067143 15 C 2.142837 4.881970 4.984884 5.853263 1.333503 16 H 2.556720 5.067143 4.931219 6.104122 2.092824 11 12 13 14 15 11 H 0.000000 12 H 1.849700 0.000000 13 C 4.984884 5.853263 0.000000 14 H 4.931219 6.104122 1.091898 0.000000 15 C 2.118006 2.118860 3.877204 4.276033 0.000000 16 H 3.076052 2.435968 4.276033 4.890879 1.091898 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558788 0.177182 0.505467 2 1 0 0.241203 -0.163989 1.501609 3 1 0 0.667563 1.268116 0.566857 4 6 0 -0.558788 -0.177182 -0.505467 5 1 0 -0.667563 -1.268116 -0.566857 6 1 0 -0.241203 0.163989 -1.501609 7 6 0 2.996418 0.224936 -0.136507 8 1 0 3.028368 1.312871 -0.121183 9 1 0 3.922016 -0.283698 -0.392749 10 6 0 -2.996418 -0.224936 0.136507 11 1 0 -3.028368 -1.312871 0.121183 12 1 0 -3.922016 0.283698 0.392749 13 6 0 1.880513 -0.446224 0.150774 14 1 0 1.897727 -1.537581 0.121033 15 6 0 -1.880513 0.446224 -0.150774 16 1 0 -1.897727 1.537581 -0.121033 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390039 1.3359583 1.3158066 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5194938772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_app_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000084 -0.000105 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611701940 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0103 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 -0.000183611 0.000186003 0.000221068 2 1 0.000032566 -0.000013931 -0.000052998 3 1 0.000015310 -0.000050311 -0.000059165 4 6 0.000183611 -0.000186003 -0.000221068 5 1 -0.000015310 0.000050311 0.000059165 6 1 -0.000032566 0.000013931 0.000052998 7 6 -0.000030545 0.000046448 0.000066054 8 1 0.000024963 0.000005117 -0.000021330 9 1 0.000042977 0.000005906 -0.000021386 10 6 0.000030545 -0.000046448 -0.000066054 11 1 -0.000024963 -0.000005117 0.000021330 12 1 -0.000042977 -0.000005906 0.000021386 13 6 0.000226828 -0.000129051 -0.000047924 14 1 -0.000081315 0.000015097 -0.000004225 15 6 -0.000226828 0.000129051 0.000047924 16 1 0.000081315 -0.000015097 0.000004225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226828 RMS 0.000094795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195783 RMS 0.000046247 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.60D-06 DEPred=-2.41D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6575D-01 1.1323D-01 Trust test= 1.49D+00 RLast= 3.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01750 Eigenvalues --- 0.03143 0.03198 0.03198 0.03299 0.04027 Eigenvalues --- 0.04028 0.05340 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12903 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16179 0.21776 0.21943 Eigenvalues --- 0.22000 0.22075 0.27538 0.31460 0.32551 Eigenvalues --- 0.35113 0.35331 0.35424 0.35452 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37815 Eigenvalues --- 0.62905 0.68517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.23474181D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50984 -0.46036 -0.15870 0.10922 Iteration 1 RMS(Cart)= 0.00308994 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R2 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R3 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R4 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R5 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R6 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R7 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R8 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R9 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R10 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R11 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R12 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R13 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R14 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R15 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 A1 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A2 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A3 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A4 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A5 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A6 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A7 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A8 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A9 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A10 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A12 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A13 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A14 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A15 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A16 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A17 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A18 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A19 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A20 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A23 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A24 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 D1 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D6 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D7 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D8 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.11432 0.00000 0.00518 0.00038 0.00555 -2.10877 D11 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D12 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D13 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D14 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D15 -1.06475 0.00002 0.00435 0.00141 0.00577 -1.05899 D16 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D17 1.06475 -0.00002 -0.00435 -0.00141 -0.00577 1.05899 D18 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D19 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 D20 2.11432 0.00000 -0.00518 -0.00038 -0.00555 2.10877 D21 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D22 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D23 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D24 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D25 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 D26 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D27 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 D28 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D29 0.00681 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559400 0.178580 0.504350 2 1 0 0.243603 -0.160676 1.501628 3 1 0 0.668198 1.269577 0.562825 4 6 0 -0.559400 -0.178580 -0.504350 5 1 0 -0.668198 -1.269577 -0.562825 6 1 0 -0.243603 0.160676 -1.501628 7 6 0 2.998074 0.225147 -0.135176 8 1 0 3.031268 1.313008 -0.117673 9 1 0 3.923401 -0.283813 -0.392010 10 6 0 -2.998074 -0.225147 0.135176 11 1 0 -3.031268 -1.313008 0.117673 12 1 0 -3.923401 0.283813 0.392010 13 6 0 1.881123 -0.445529 0.149215 14 1 0 1.896493 -1.536804 0.116721 15 6 0 -1.881123 0.445529 -0.149215 16 1 0 -1.896493 1.536804 -0.116721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099721 0.000000 3 H 1.097967 1.762741 0.000000 4 C 1.548145 2.160806 2.177847 0.000000 5 H 2.177847 2.514560 3.082263 1.097967 0.000000 6 H 2.160806 3.059442 2.514560 1.099721 1.762741 7 C 2.521566 3.227244 2.646953 3.599293 3.982291 8 H 2.789977 3.544708 2.459484 3.907332 4.533647 9 H 3.511947 4.140283 3.731095 4.485443 4.699329 10 C 3.599293 3.518497 3.982291 2.521566 2.646953 11 H 3.907332 3.737376 4.533647 2.789977 2.459484 12 H 4.485443 4.335060 4.699329 3.511947 3.731095 13 C 1.504189 2.142810 2.140992 2.540582 2.772200 14 H 2.209212 2.558075 3.095721 2.874355 2.666615 15 C 2.540582 2.758120 2.772200 1.504189 2.140992 16 H 2.874355 3.174981 2.666615 2.209212 3.095721 6 7 8 9 10 6 H 0.000000 7 C 3.518497 0.000000 8 H 3.737376 1.088507 0.000000 9 H 4.335060 1.086846 1.849594 0.000000 10 C 3.227244 6.019108 6.227585 6.941771 0.000000 11 H 3.544708 6.227585 6.611027 7.048860 1.088507 12 H 4.140283 6.941771 7.048860 7.906275 1.086846 13 C 2.758120 1.333517 2.118140 2.118957 4.884192 14 H 3.174981 2.093181 3.076374 2.436626 5.067305 15 C 2.142810 4.884192 4.988496 5.855201 1.333517 16 H 2.558075 5.067305 4.932840 6.104228 2.093181 11 12 13 14 15 11 H 0.000000 12 H 1.849594 0.000000 13 C 4.988496 5.855201 0.000000 14 H 4.932840 6.104228 1.091866 0.000000 15 C 2.118140 2.118957 3.877826 4.274430 0.000000 16 H 3.076374 2.436626 4.274430 4.887567 1.091866 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559400 0.178580 0.504350 2 1 0 0.243603 -0.160676 1.501628 3 1 0 0.668198 1.269577 0.562825 4 6 0 -0.559400 -0.178580 -0.504350 5 1 0 -0.668198 -1.269577 -0.562825 6 1 0 -0.243603 0.160676 -1.501628 7 6 0 2.998074 0.225147 -0.135176 8 1 0 3.031268 1.313008 -0.117673 9 1 0 3.923401 -0.283813 -0.392010 10 6 0 -2.998074 -0.225147 0.135176 11 1 0 -3.031268 -1.313008 0.117673 12 1 0 -3.923401 0.283813 0.392010 13 6 0 1.881123 -0.445529 0.149215 14 1 0 1.896493 -1.536804 0.116721 15 6 0 -1.881123 0.445529 -0.149215 16 1 0 -1.896493 1.536804 -0.116721 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706362 1.3349196 1.3145438 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886137203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_app_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000006 -0.000055 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611702795 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0103 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 -0.000014852 0.000015743 0.000035909 2 1 -0.000008516 0.000003552 -0.000002374 3 1 0.000001374 -0.000004094 -0.000008751 4 6 0.000014852 -0.000015743 -0.000035909 5 1 -0.000001374 0.000004094 0.000008751 6 1 0.000008516 -0.000003552 0.000002374 7 6 -0.000014486 -0.000014271 -0.000005774 8 1 0.000002818 0.000005128 0.000005246 9 1 0.000009445 0.000006615 0.000009473 10 6 0.000014486 0.000014271 0.000005774 11 1 -0.000002818 -0.000005128 -0.000005246 12 1 -0.000009445 -0.000006615 -0.000009473 13 6 0.000020604 0.000005997 -0.000027300 14 1 -0.000008229 -0.000002201 0.000016258 15 6 -0.000020604 -0.000005997 0.000027300 16 1 0.000008229 0.000002201 -0.000016258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035909 RMS 0.000013257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015206 RMS 0.000006452 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.55D-07 DEPred=-7.51D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01764 Eigenvalues --- 0.03142 0.03198 0.03198 0.03339 0.04029 Eigenvalues --- 0.04033 0.04856 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12928 0.14630 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21621 0.21944 Eigenvalues --- 0.22000 0.22054 0.27272 0.30147 0.31460 Eigenvalues --- 0.35054 0.35331 0.35416 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37870 Eigenvalues --- 0.62905 0.68088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.65001233D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90428 0.19931 -0.13754 0.03002 0.00392 Iteration 1 RMS(Cart)= 0.00007928 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 5.72D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R2 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R3 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R4 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R6 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R7 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R9 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R10 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R11 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R12 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R13 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R14 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R15 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 A1 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A2 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A3 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A4 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A5 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A6 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A7 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A8 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A12 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A13 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A14 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A15 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A16 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A18 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A19 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A23 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A24 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 D1 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D6 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D7 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D8 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D11 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D12 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D13 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D14 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D15 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D16 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D17 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D18 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D19 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D20 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D21 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D22 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D23 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D24 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D25 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D26 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D27 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D28 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D29 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.588785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,13) 1.3335 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3335 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0919 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6601 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1899 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7814 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6058 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.7419 -DE/DX = 0.0 ! ! A6 A(4,1,13) 112.672 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6058 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.1899 -DE/DX = 0.0 ! ! A9 A(1,4,15) 112.672 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6601 -DE/DX = 0.0 ! ! A11 A(5,4,15) 109.7419 -DE/DX = 0.0 ! ! A12 A(6,4,15) 109.7814 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.4778 -DE/DX = 0.0 ! ! A14 A(8,7,13) 121.6516 -DE/DX = 0.0 ! ! A15 A(9,7,13) 121.8701 -DE/DX = 0.0 ! ! A16 A(11,10,12) 116.4778 -DE/DX = 0.0 ! ! A17 A(11,10,15) 121.6516 -DE/DX = 0.0 ! ! A18 A(12,10,15) 121.8701 -DE/DX = 0.0 ! ! A19 A(1,13,7) 125.2867 -DE/DX = 0.0 ! ! A20 A(1,13,14) 115.7271 -DE/DX = 0.0 ! ! A21 A(7,13,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(4,15,10) 125.2867 -DE/DX = 0.0 ! ! A23 A(4,15,16) 115.7271 -DE/DX = 0.0 ! ! A24 A(10,15,16) 118.9815 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0626 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) 58.4441 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 64.0626 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) -57.4933 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 57.4933 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -58.4441 -DE/DX = 0.0 ! ! D9 D(13,1,4,15) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,13,7) -120.8236 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 59.9729 -DE/DX = 0.0 ! ! D12 D(3,1,13,7) -3.9021 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) 176.8944 -DE/DX = 0.0 ! ! D14 D(4,1,13,7) 118.5281 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) -60.6754 -DE/DX = 0.0 ! ! D16 D(1,4,15,10) -118.5281 -DE/DX = 0.0 ! ! D17 D(1,4,15,16) 60.6754 -DE/DX = 0.0 ! ! D18 D(5,4,15,10) 3.9021 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) -176.8944 -DE/DX = 0.0 ! ! D20 D(6,4,15,10) 120.8236 -DE/DX = 0.0 ! ! D21 D(6,4,15,16) -59.9729 -DE/DX = 0.0 ! ! D22 D(8,7,13,1) 0.714 -DE/DX = 0.0 ! ! D23 D(8,7,13,14) 179.8938 -DE/DX = 0.0 ! ! D24 D(9,7,13,1) -179.564 -DE/DX = 0.0 ! ! D25 D(9,7,13,14) -0.3843 -DE/DX = 0.0 ! ! D26 D(11,10,15,4) -0.714 -DE/DX = 0.0 ! ! D27 D(11,10,15,16) -179.8938 -DE/DX = 0.0 ! ! D28 D(12,10,15,4) 179.564 -DE/DX = 0.0 ! ! D29 D(12,10,15,16) 0.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559400 0.178580 0.504350 2 1 0 0.243603 -0.160676 1.501628 3 1 0 0.668198 1.269577 0.562825 4 6 0 -0.559400 -0.178580 -0.504350 5 1 0 -0.668198 -1.269577 -0.562825 6 1 0 -0.243603 0.160676 -1.501628 7 6 0 2.998074 0.225147 -0.135176 8 1 0 3.031268 1.313008 -0.117673 9 1 0 3.923401 -0.283813 -0.392010 10 6 0 -2.998074 -0.225147 0.135176 11 1 0 -3.031268 -1.313008 0.117673 12 1 0 -3.923401 0.283813 0.392010 13 6 0 1.881123 -0.445529 0.149215 14 1 0 1.896493 -1.536804 0.116721 15 6 0 -1.881123 0.445529 -0.149215 16 1 0 -1.896493 1.536804 -0.116721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099721 0.000000 3 H 1.097967 1.762741 0.000000 4 C 1.548145 2.160806 2.177847 0.000000 5 H 2.177847 2.514560 3.082263 1.097967 0.000000 6 H 2.160806 3.059442 2.514560 1.099721 1.762741 7 C 2.521566 3.227244 2.646953 3.599293 3.982291 8 H 2.789977 3.544708 2.459484 3.907332 4.533647 9 H 3.511947 4.140283 3.731095 4.485443 4.699329 10 C 3.599293 3.518497 3.982291 2.521566 2.646953 11 H 3.907332 3.737376 4.533647 2.789977 2.459484 12 H 4.485443 4.335060 4.699329 3.511947 3.731095 13 C 1.504189 2.142810 2.140992 2.540582 2.772200 14 H 2.209212 2.558075 3.095721 2.874355 2.666615 15 C 2.540582 2.758120 2.772200 1.504189 2.140992 16 H 2.874355 3.174981 2.666615 2.209212 3.095721 6 7 8 9 10 6 H 0.000000 7 C 3.518497 0.000000 8 H 3.737376 1.088507 0.000000 9 H 4.335060 1.086846 1.849594 0.000000 10 C 3.227244 6.019108 6.227585 6.941771 0.000000 11 H 3.544708 6.227585 6.611027 7.048860 1.088507 12 H 4.140283 6.941771 7.048860 7.906275 1.086846 13 C 2.758120 1.333517 2.118140 2.118957 4.884192 14 H 3.174981 2.093181 3.076374 2.436626 5.067305 15 C 2.142810 4.884192 4.988496 5.855201 1.333517 16 H 2.558075 5.067305 4.932840 6.104228 2.093181 11 12 13 14 15 11 H 0.000000 12 H 1.849594 0.000000 13 C 4.988496 5.855201 0.000000 14 H 4.932840 6.104228 1.091866 0.000000 15 C 2.118140 2.118957 3.877826 4.274430 0.000000 16 H 3.076374 2.436626 4.274430 4.887567 1.091866 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559400 0.178580 0.504350 2 1 0 0.243603 -0.160676 1.501628 3 1 0 0.668198 1.269577 0.562825 4 6 0 -0.559400 -0.178580 -0.504350 5 1 0 -0.668198 -1.269577 -0.562825 6 1 0 -0.243603 0.160676 -1.501628 7 6 0 2.998074 0.225147 -0.135176 8 1 0 3.031268 1.313008 -0.117673 9 1 0 3.923401 -0.283813 -0.392010 10 6 0 -2.998074 -0.225147 0.135176 11 1 0 -3.031268 -1.313008 0.117673 12 1 0 -3.923401 0.283813 0.392010 13 6 0 1.881123 -0.445529 0.149215 14 1 0 1.896493 -1.536804 0.116721 15 6 0 -1.881123 0.445529 -0.149215 16 1 0 -1.896493 1.536804 -0.116721 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706362 1.3349196 1.3145438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.363102 0.367797 0.351923 -0.038447 -0.043998 2 H 0.363102 0.596267 -0.035492 -0.043998 -0.004591 0.006300 3 H 0.367797 -0.035492 0.597700 -0.038447 0.005352 -0.004591 4 C 0.351923 -0.043998 -0.038447 5.054573 0.367797 0.363102 5 H -0.038447 -0.004591 0.005352 0.367797 0.597700 -0.035492 6 H -0.043998 0.006300 -0.004591 0.363102 -0.035492 0.596267 7 C -0.032351 0.000825 -0.006777 -0.001603 0.000082 0.001655 8 H -0.012410 0.000154 0.007090 0.000191 0.000020 0.000066 9 H 0.004904 -0.000207 0.000054 -0.000103 0.000005 -0.000051 10 C -0.001603 0.001655 0.000082 -0.032351 -0.006777 0.000825 11 H 0.000191 0.000066 0.000020 -0.012410 0.007090 0.000154 12 H -0.000103 -0.000051 0.000005 0.004904 0.000054 -0.000207 13 C 0.388354 -0.032383 -0.037936 -0.041045 -0.002063 0.000499 14 H -0.056889 -0.001959 0.005400 -0.002103 0.004040 -0.000168 15 C -0.041045 0.000499 -0.002063 0.388354 -0.037936 -0.032383 16 H -0.002103 -0.000168 0.004040 -0.056889 0.005400 -0.001959 7 8 9 10 11 12 1 C -0.032351 -0.012410 0.004904 -0.001603 0.000191 -0.000103 2 H 0.000825 0.000154 -0.000207 0.001655 0.000066 -0.000051 3 H -0.006777 0.007090 0.000054 0.000082 0.000020 0.000005 4 C -0.001603 0.000191 -0.000103 -0.032351 -0.012410 0.004904 5 H 0.000082 0.000020 0.000005 -0.006777 0.007090 0.000054 6 H 0.001655 0.000066 -0.000051 0.000825 0.000154 -0.000207 7 C 5.007037 0.368722 0.365378 -0.000001 0.000000 0.000000 8 H 0.368722 0.574895 -0.043775 0.000000 0.000000 0.000000 9 H 0.365378 -0.043775 0.568443 0.000000 0.000000 0.000000 10 C -0.000001 0.000000 0.000000 5.007037 0.368722 0.365378 11 H 0.000000 0.000000 0.000000 0.368722 0.574895 -0.043775 12 H 0.000000 0.000000 0.000000 0.365378 -0.043775 0.568443 13 C 0.684998 -0.035273 -0.024702 -0.000045 -0.000008 0.000002 14 H -0.047490 0.006120 -0.008201 0.000000 0.000000 0.000000 15 C -0.000045 -0.000008 0.000002 0.684998 -0.035273 -0.024702 16 H 0.000000 0.000000 0.000000 -0.047490 0.006120 -0.008201 13 14 15 16 1 C 0.388354 -0.056889 -0.041045 -0.002103 2 H -0.032383 -0.001959 0.000499 -0.000168 3 H -0.037936 0.005400 -0.002063 0.004040 4 C -0.041045 -0.002103 0.388354 -0.056889 5 H -0.002063 0.004040 -0.037936 0.005400 6 H 0.000499 -0.000168 -0.032383 -0.001959 7 C 0.684998 -0.047490 -0.000045 0.000000 8 H -0.035273 0.006120 -0.000008 0.000000 9 H -0.024702 -0.008201 0.000002 0.000000 10 C -0.000045 0.000000 0.684998 -0.047490 11 H -0.000008 0.000000 -0.035273 0.006120 12 H 0.000002 0.000000 -0.024702 -0.008201 13 C 4.770363 0.367102 0.003961 0.000030 14 H 0.367102 0.610139 0.000030 0.000006 15 C 0.003961 0.000030 4.770363 0.367102 16 H 0.000030 0.000006 0.367102 0.610139 Mulliken charges: 1 1 C -0.301896 2 H 0.149982 3 H 0.137767 4 C -0.301896 5 H 0.137767 6 H 0.149982 7 C -0.340432 8 H 0.134207 9 H 0.138252 10 C -0.340432 11 H 0.134207 12 H 0.138252 13 C -0.041853 14 H 0.123974 15 C -0.041853 16 H 0.123974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 4 C -0.014148 7 C -0.067973 10 C -0.067973 13 C 0.082121 15 C 0.082121 Electronic spatial extent (au): = 926.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7636 ZZ= -40.5728 XY= -0.0858 XZ= -1.1518 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= -0.0858 XZ= -1.1518 YZ= -0.1042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2672 YYYY= -100.1729 ZZZZ= -84.2133 XXXY= -8.1881 XXXZ= -27.9267 YYYX= -0.5153 YYYZ= -0.9528 ZZZX= 0.2340 ZZZY= -2.0403 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= -0.3405 ZZXY= -0.8851 N-N= 2.114886137203D+02 E-N=-9.649438911992D+02 KE= 2.322230967580D+02 Symmetry AG KE= 1.176805842274D+02 Symmetry AU KE= 1.145425125306D+02 1\1\GINC-DYN1195-203\FOpt\RB3LYP\6-31G(d)\C6H10\OA1811\21-Oct-2013\0\\ # opt b3lyp/6-31g(d) geom=connectivity\\1,5 Hexadiene App Optimization \\0,1\C,0.5593998555,0.178579857,0.5043500217\H,0.2436026883,-0.160675 7341,1.5016284819\H,0.6681983067,1.2695770169,0.5628246664\C,-0.559399 8555,-0.178579857,-0.5043500217\H,-0.6681983067,-1.2695770169,-0.56282 46664\H,-0.2436026883,0.1606757341,-1.5016284819\C,2.9980743723,0.2251 474836,-0.1351757967\H,3.0312676948,1.3130076173,-0.1176727515\H,3.923 4008437,-0.2838128654,-0.3920098575\C,-2.9980743723,-0.2251474836,0.13 51757967\H,-3.0312676948,-1.3130076173,0.1176727515\H,-3.9234008437,0. 2838128654,0.3920098575\C,1.881122558,-0.445529477,0.1492152781\H,1.89 64934166,-1.5368039764,0.1167210565\C,-1.881122558,0.445529477,-0.1492 152781\H,-1.8964934166,1.5368039764,-0.1167210565\\Version=EM64M-G09Re vD.01\State=1-AG\HF=-234.6117028\RMSD=7.835e-09\RMSF=1.326e-05\Dipole= 0.,0.,0.\Quadrupole=-0.1058628,1.8406911,-1.7348283,-0.063808,-0.85633 54,-0.0774466\PG=CI [X(C6H10)]\\@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 42.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:03:50 2013.