Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4032. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4) .chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=vtight, int=ultrafine ----------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/7=1,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- Frequency Analysis of hexadiene (Gauch 4) ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25151 -0.73214 1.05844 C 0.25151 0.73214 1.05844 H -1.34955 -0.74554 1.07107 H -0.07745 1.20051 1.99823 H 1.34955 0.74554 1.07107 C -0.25151 1.54332 -0.10447 C 0.51427 2.1968 -0.97832 H -1.33673 1.58384 -0.21791 H 0.08877 2.77238 -1.79611 H 1.60042 2.18208 -0.90915 C 0.25151 -1.54332 -0.10447 C -0.51427 -2.1968 -0.97832 H 1.33673 -1.58384 -0.21791 H -0.08877 -2.77238 -1.79611 H -1.60042 -2.18208 -0.90915 H 0.07745 -1.20051 1.99823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5483 estimate D2E/DX2 ! ! R2 R(1,3) 1.0982 estimate D2E/DX2 ! ! R3 R(1,11) 1.5045 estimate D2E/DX2 ! ! R4 R(1,16) 1.1004 estimate D2E/DX2 ! ! R5 R(2,4) 1.1004 estimate D2E/DX2 ! ! R6 R(2,5) 1.0982 estimate D2E/DX2 ! ! R7 R(2,6) 1.5045 estimate D2E/DX2 ! ! R8 R(6,7) 1.3331 estimate D2E/DX2 ! ! R9 R(6,8) 1.0919 estimate D2E/DX2 ! ! R10 R(7,9) 1.0868 estimate D2E/DX2 ! ! R11 R(7,10) 1.0884 estimate D2E/DX2 ! ! R12 R(11,12) 1.3331 estimate D2E/DX2 ! ! R13 R(11,13) 1.0919 estimate D2E/DX2 ! ! R14 R(12,14) 1.0868 estimate D2E/DX2 ! ! R15 R(12,15) 1.0884 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.656 estimate D2E/DX2 ! ! A2 A(2,1,11) 113.6603 estimate D2E/DX2 ! ! A3 A(2,1,16) 107.7846 estimate D2E/DX2 ! ! A4 A(3,1,11) 109.6709 estimate D2E/DX2 ! ! A5 A(3,1,16) 106.4926 estimate D2E/DX2 ! ! A6 A(11,1,16) 109.3125 estimate D2E/DX2 ! ! A7 A(1,2,4) 107.7846 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.656 estimate D2E/DX2 ! ! A9 A(1,2,6) 113.6603 estimate D2E/DX2 ! ! A10 A(4,2,5) 106.4926 estimate D2E/DX2 ! ! A11 A(4,2,6) 109.3125 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.6709 estimate D2E/DX2 ! ! A13 A(2,6,7) 125.3764 estimate D2E/DX2 ! ! A14 A(2,6,8) 115.6336 estimate D2E/DX2 ! ! A15 A(7,6,8) 118.9899 estimate D2E/DX2 ! ! A16 A(6,7,9) 121.8686 estimate D2E/DX2 ! ! A17 A(6,7,10) 121.6651 estimate D2E/DX2 ! ! A18 A(9,7,10) 116.4663 estimate D2E/DX2 ! ! A19 A(1,11,12) 125.3764 estimate D2E/DX2 ! ! A20 A(1,11,13) 115.6336 estimate D2E/DX2 ! ! A21 A(12,11,13) 118.9899 estimate D2E/DX2 ! ! A22 A(11,12,14) 121.8686 estimate D2E/DX2 ! ! A23 A(11,12,15) 121.6651 estimate D2E/DX2 ! ! A24 A(14,12,15) 116.4663 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 63.0588 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 178.6001 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -58.2557 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -173.797 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -58.2557 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 64.8885 estimate D2E/DX2 ! ! D7 D(16,1,2,4) -52.4825 estimate D2E/DX2 ! ! D8 D(16,1,2,5) 63.0588 estimate D2E/DX2 ! ! D9 D(16,1,2,6) -173.797 estimate D2E/DX2 ! ! D10 D(2,1,11,12) -124.0267 estimate D2E/DX2 ! ! D11 D(2,1,11,13) 56.0297 estimate D2E/DX2 ! ! D12 D(3,1,11,12) -0.8906 estimate D2E/DX2 ! ! D13 D(3,1,11,13) 179.1658 estimate D2E/DX2 ! ! D14 D(16,1,11,12) 115.5159 estimate D2E/DX2 ! ! D15 D(16,1,11,13) -64.4277 estimate D2E/DX2 ! ! D16 D(1,2,6,7) -124.0267 estimate D2E/DX2 ! ! D17 D(1,2,6,8) 56.0297 estimate D2E/DX2 ! ! D18 D(4,2,6,7) 115.5159 estimate D2E/DX2 ! ! D19 D(4,2,6,8) -64.4277 estimate D2E/DX2 ! ! D20 D(5,2,6,7) -0.8906 estimate D2E/DX2 ! ! D21 D(5,2,6,8) 179.1658 estimate D2E/DX2 ! ! D22 D(2,6,7,9) -179.6017 estimate D2E/DX2 ! ! D23 D(2,6,7,10) 0.3545 estimate D2E/DX2 ! ! D24 D(8,6,7,9) 0.3402 estimate D2E/DX2 ! ! D25 D(8,6,7,10) -179.7036 estimate D2E/DX2 ! ! D26 D(1,11,12,14) -179.6017 estimate D2E/DX2 ! ! D27 D(1,11,12,15) 0.3545 estimate D2E/DX2 ! ! D28 D(13,11,12,14) 0.3402 estimate D2E/DX2 ! ! D29 D(13,11,12,15) -179.7036 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 -0.251505 -0.732142 1.058435 2 6 0 0.251505 0.732142 1.058435 3 1 0 -1.349546 -0.745535 1.071069 4 1 0 -0.077447 1.200514 1.998225 5 1 0 1.349546 0.745535 1.071069 6 6 0 -0.251505 1.543323 -0.104473 7 6 0 0.514273 2.196801 -0.978317 8 1 0 -1.336734 1.583839 -0.217906 9 1 0 0.088773 2.772377 -1.796105 10 1 0 1.600420 2.182079 -0.909153 11 6 0 0.251505 -1.543323 -0.104473 12 6 0 -0.514273 -2.196801 -0.978317 13 1 0 1.336734 -1.583839 -0.217906 14 1 0 -0.088773 -2.772377 -1.796105 15 1 0 -1.600420 -2.182079 -0.909153 16 1 0 0.077447 -1.200514 1.998225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548272 0.000000 3 H 1.098195 2.178773 0.000000 4 H 2.156075 1.100358 2.502990 0.000000 5 H 2.178773 1.098195 3.083567 1.761514 0.000000 6 C 2.555405 1.504456 2.797582 2.137558 2.140497 7 C 3.648764 2.522426 4.041181 3.194139 2.646476 8 H 2.858415 2.208379 2.662255 2.577592 3.095208 9 H 4.532752 3.512469 4.760793 4.110392 3.730727 10 H 3.974130 2.791647 4.603749 3.497364 2.459243 11 C 1.504456 2.555405 2.140497 3.472490 2.797582 12 C 2.522426 3.648764 2.646476 4.537881 4.041181 13 H 2.208379 2.858415 3.095208 3.829330 2.662255 14 H 3.512469 4.532752 3.730727 5.493717 4.760793 15 H 2.791647 3.974130 2.459243 4.713197 4.603749 16 H 1.100358 2.156075 1.761514 2.406019 2.502990 6 7 8 9 10 6 C 0.000000 7 C 1.333061 0.000000 8 H 1.091893 2.092887 0.000000 9 H 2.118486 1.086791 2.436269 0.000000 10 H 2.117816 1.088446 3.076132 1.849382 0.000000 11 C 3.127364 3.849828 3.509204 4.638250 4.042982 12 C 3.849828 4.512388 3.943083 5.071999 4.863260 13 H 3.509204 3.943083 4.145071 4.798410 3.837902 14 H 4.638250 5.071999 4.798410 5.547596 5.309114 15 H 4.042982 4.863260 3.837902 5.309114 5.412139 16 H 3.472490 4.537881 3.829330 5.493717 4.713197 11 12 13 14 15 11 C 0.000000 12 C 1.333061 0.000000 13 H 1.091893 2.092887 0.000000 14 H 2.118486 1.086791 2.436269 0.000000 15 H 2.117816 1.088446 3.076132 1.849382 0.000000 16 H 2.137558 3.194139 2.577592 4.110392 3.497364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251505 -0.732142 1.058435 2 6 0 0.251505 0.732142 1.058435 3 1 0 -1.349546 -0.745535 1.071069 4 1 0 -0.077447 1.200514 1.998225 5 1 0 1.349546 0.745535 1.071069 6 6 0 -0.251505 1.543323 -0.104473 7 6 0 0.514273 2.196801 -0.978317 8 1 0 -1.336734 1.583839 -0.217906 9 1 0 0.088773 2.772377 -1.796105 10 1 0 1.600420 2.182079 -0.909153 11 6 0 0.251505 -1.543323 -0.104473 12 6 0 -0.514273 -2.196801 -0.978317 13 1 0 1.336734 -1.583839 -0.217906 14 1 0 -0.088773 -2.772377 -1.796105 15 1 0 -1.600420 -2.182079 -0.909153 16 1 0 0.077447 -1.200514 1.998225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8162164 2.0894632 1.7279975 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6562424400 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= 2.63D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -234.610702399 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18790 -10.18771 -10.18449 -10.18448 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80809 -0.76347 -0.70966 -0.62942 Alpha occ. eigenvalues -- -0.55323 -0.54868 -0.46614 -0.45447 -0.42899 Alpha occ. eigenvalues -- -0.42846 -0.39377 -0.36676 -0.35619 -0.33401 Alpha occ. eigenvalues -- -0.32992 -0.25126 -0.24810 Alpha virt. eigenvalues -- 0.02500 0.02676 0.11237 0.11336 0.12987 Alpha virt. eigenvalues -- 0.14321 0.15283 0.17498 0.17979 0.18976 Alpha virt. eigenvalues -- 0.19552 0.19992 0.23965 0.29268 0.31383 Alpha virt. eigenvalues -- 0.36541 0.38767 0.48946 0.49536 0.51490 Alpha virt. eigenvalues -- 0.53728 0.53893 0.58337 0.62173 0.63053 Alpha virt. eigenvalues -- 0.65148 0.66101 0.68099 0.68230 0.71037 Alpha virt. eigenvalues -- 0.75276 0.77486 0.80885 0.85459 0.85729 Alpha virt. eigenvalues -- 0.85971 0.87881 0.89523 0.91408 0.92686 Alpha virt. eigenvalues -- 0.93915 0.95258 0.98153 0.98489 1.10932 Alpha virt. eigenvalues -- 1.12398 1.16391 1.23993 1.33576 1.34325 Alpha virt. eigenvalues -- 1.38606 1.48550 1.49221 1.61258 1.62559 Alpha virt. eigenvalues -- 1.66835 1.71074 1.75773 1.86717 1.88741 Alpha virt. eigenvalues -- 1.89363 1.95086 1.98685 1.98721 2.02321 Alpha virt. eigenvalues -- 2.12197 2.16640 2.20105 2.22312 2.25638 Alpha virt. eigenvalues -- 2.32523 2.36235 2.44817 2.46321 2.50967 Alpha virt. eigenvalues -- 2.59577 2.60967 2.76732 2.80200 2.87476 Alpha virt. eigenvalues -- 2.89943 4.08527 4.14687 4.18861 4.35841 Alpha virt. eigenvalues -- 4.38771 4.51000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065684 0.338033 0.367776 -0.037192 -0.037220 -0.046755 2 C 0.338033 5.065684 -0.037220 0.361433 0.367776 0.398273 3 H 0.367776 -0.037220 0.598498 -0.002670 0.005251 -0.005590 4 H -0.037192 0.361433 -0.002670 0.603622 -0.034724 -0.035507 5 H -0.037220 0.367776 0.005251 -0.034724 0.598498 -0.039820 6 C -0.046755 0.398273 -0.005590 -0.035507 -0.039820 4.751730 7 C -0.000671 -0.032944 0.000153 0.000314 -0.006563 0.686497 8 H -0.001727 -0.059238 0.003978 -0.001374 0.005467 0.367076 9 H -0.000134 0.005053 0.000004 -0.000211 0.000050 -0.023810 10 H 0.000213 -0.012913 0.000015 0.000179 0.007172 -0.035093 11 C 0.398273 -0.046755 -0.039820 0.004965 -0.005590 0.002713 12 C -0.032944 -0.000671 -0.006563 -0.000105 0.000153 0.001451 13 H -0.059238 -0.001727 0.005467 -0.000055 0.003978 -0.000464 14 H 0.005053 -0.000134 0.000050 0.000003 0.000004 -0.000024 15 H -0.012913 0.000213 0.007172 -0.000008 0.000015 -0.000007 16 H 0.361433 -0.037192 -0.034724 -0.003251 -0.002670 0.004965 7 8 9 10 11 12 1 C -0.000671 -0.001727 -0.000134 0.000213 0.398273 -0.032944 2 C -0.032944 -0.059238 0.005053 -0.012913 -0.046755 -0.000671 3 H 0.000153 0.003978 0.000004 0.000015 -0.039820 -0.006563 4 H 0.000314 -0.001374 -0.000211 0.000179 0.004965 -0.000105 5 H -0.006563 0.005467 0.000050 0.007172 -0.005590 0.000153 6 C 0.686497 0.367076 -0.023810 -0.035093 0.002713 0.001451 7 C 5.005928 -0.046726 0.364672 0.368446 0.001451 -0.000156 8 H -0.046726 0.613490 -0.008360 0.006196 -0.000464 0.000217 9 H 0.364672 -0.008360 0.569672 -0.044168 -0.000024 0.000010 10 H 0.368446 0.006196 -0.044168 0.577623 -0.000007 0.000006 11 C 0.001451 -0.000464 -0.000024 -0.000007 4.751730 0.686497 12 C -0.000156 0.000217 0.000010 0.000006 0.686497 5.005928 13 H 0.000217 0.000039 0.000001 0.000017 0.367076 -0.046726 14 H 0.000010 0.000001 0.000000 0.000000 -0.023810 0.364672 15 H 0.000006 0.000017 0.000000 0.000000 -0.035093 0.368446 16 H -0.000105 -0.000055 0.000003 -0.000008 -0.035507 0.000314 13 14 15 16 1 C -0.059238 0.005053 -0.012913 0.361433 2 C -0.001727 -0.000134 0.000213 -0.037192 3 H 0.005467 0.000050 0.007172 -0.034724 4 H -0.000055 0.000003 -0.000008 -0.003251 5 H 0.003978 0.000004 0.000015 -0.002670 6 C -0.000464 -0.000024 -0.000007 0.004965 7 C 0.000217 0.000010 0.000006 -0.000105 8 H 0.000039 0.000001 0.000017 -0.000055 9 H 0.000001 0.000000 0.000000 0.000003 10 H 0.000017 0.000000 0.000000 -0.000008 11 C 0.367076 -0.023810 -0.035093 -0.035507 12 C -0.046726 0.364672 0.368446 0.000314 13 H 0.613490 -0.008360 0.006196 -0.001374 14 H -0.008360 0.569672 -0.044168 -0.000211 15 H 0.006196 -0.044168 0.577623 0.000179 16 H -0.001374 -0.000211 0.000179 0.603622 Mulliken charges: 1 1 C -0.307670 2 C -0.307670 3 H 0.138225 4 H 0.144582 5 H 0.138225 6 C -0.025636 7 C -0.340528 8 H 0.121463 9 H 0.137242 10 H 0.132322 11 C -0.025636 12 C -0.340528 13 H 0.121463 14 H 0.137242 15 H 0.132322 16 H 0.144582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024863 2 C -0.024863 6 C 0.095827 7 C -0.070964 11 C 0.095827 12 C -0.070964 Electronic spatial extent (au): = 753.9942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4390 Tot= 0.4390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8755 YY= -40.4230 ZZ= -37.5827 XY= -0.3185 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0849 YY= -2.4626 ZZ= 0.3777 XY= -0.3185 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6811 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6144 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9559 XYZ= -0.3996 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.7688 YYYY= -711.7585 ZZZZ= -247.5921 XXXY= -37.1045 XXXZ= 0.0000 YYYX= -44.2542 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.9029 XXZZ= -62.3630 YYZZ= -139.0219 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.4250 N-N= 2.166562424400D+02 E-N=-9.753432581577D+02 KE= 2.322192057693D+02 Symmetry A KE= 1.172009167992D+02 Symmetry B KE= 1.150182889702D+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 -0.000050821 0.000022284 -0.000004840 2 6 0.000050821 -0.000022284 -0.000004840 3 1 0.000025741 0.000003878 -0.000011785 4 1 0.000009875 0.000014797 0.000006213 5 1 -0.000025741 -0.000003878 -0.000011785 6 6 -0.000016850 -0.000004417 0.000021984 7 6 0.000021283 0.000022263 0.000002850 8 1 0.000001696 -0.000026587 -0.000001807 9 1 -0.000007745 -0.000008453 0.000002180 10 1 0.000007439 0.000007543 -0.000014795 11 6 0.000016850 0.000004417 0.000021984 12 6 -0.000021283 -0.000022263 0.000002850 13 1 -0.000001696 0.000026587 -0.000001807 14 1 0.000007745 0.000008453 0.000002180 15 1 -0.000007439 -0.000007543 -0.000014795 16 1 -0.000009875 -0.000014797 0.000006213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050821 RMS 0.000017318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042273 RMS 0.000016823 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00707 0.00707 0.01647 0.01647 Eigenvalues --- 0.02974 0.02974 0.02974 0.02974 0.03940 Eigenvalues --- 0.03940 0.05386 0.05386 0.09511 0.09511 Eigenvalues --- 0.12955 0.12955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27799 0.31914 0.31914 Eigenvalues --- 0.33643 0.33643 0.33882 0.33882 0.34595 Eigenvalues --- 0.34595 0.34993 0.34993 0.35186 0.35186 Eigenvalues --- 0.58788 0.58788 RFO step: Lambda=-4.13275673D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00162784 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.24D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92581 -0.00001 0.00000 -0.00002 -0.00002 2.92579 R2 2.07529 -0.00003 0.00000 -0.00008 -0.00008 2.07521 R3 2.84301 -0.00002 0.00000 -0.00005 -0.00005 2.84296 R4 2.07937 0.00001 0.00000 0.00003 0.00003 2.07940 R5 2.07937 0.00001 0.00000 0.00003 0.00003 2.07940 R6 2.07529 -0.00003 0.00000 -0.00008 -0.00008 2.07521 R7 2.84301 -0.00002 0.00000 -0.00005 -0.00005 2.84296 R8 2.51912 0.00003 0.00000 0.00005 0.00005 2.51917 R9 2.06338 0.00000 0.00000 -0.00001 -0.00001 2.06337 R10 2.05374 0.00000 0.00000 -0.00001 -0.00001 2.05373 R11 2.05687 0.00001 0.00000 0.00002 0.00002 2.05688 R12 2.51912 0.00003 0.00000 0.00005 0.00005 2.51917 R13 2.06338 0.00000 0.00000 -0.00001 -0.00001 2.06337 R14 2.05374 0.00000 0.00000 -0.00001 -0.00001 2.05373 R15 2.05687 0.00001 0.00000 0.00002 0.00002 2.05688 A1 1.91386 0.00002 0.00000 0.00013 0.00013 1.91399 A2 1.98375 -0.00004 0.00000 -0.00021 -0.00021 1.98354 A3 1.88120 0.00002 0.00000 0.00006 0.00006 1.88125 A4 1.91412 0.00001 0.00000 0.00009 0.00009 1.91421 A5 1.85865 -0.00001 0.00000 0.00003 0.00003 1.85868 A6 1.90786 0.00000 0.00000 -0.00009 -0.00009 1.90778 A7 1.88120 0.00002 0.00000 0.00006 0.00006 1.88125 A8 1.91386 0.00002 0.00000 0.00013 0.00013 1.91399 A9 1.98375 -0.00004 0.00000 -0.00021 -0.00021 1.98354 A10 1.85865 -0.00001 0.00000 0.00003 0.00003 1.85868 A11 1.90786 0.00000 0.00000 -0.00009 -0.00009 1.90778 A12 1.91412 0.00001 0.00000 0.00009 0.00009 1.91421 A13 2.18823 0.00004 0.00000 0.00017 0.00017 2.18840 A14 2.01819 -0.00003 0.00000 -0.00017 -0.00017 2.01801 A15 2.07677 0.00000 0.00000 0.00001 0.00001 2.07677 A16 2.12701 -0.00003 0.00000 -0.00016 -0.00016 2.12685 A17 2.12346 0.00003 0.00000 0.00019 0.00019 2.12364 A18 2.03272 0.00000 0.00000 -0.00003 -0.00003 2.03269 A19 2.18823 0.00004 0.00000 0.00017 0.00017 2.18840 A20 2.01819 -0.00003 0.00000 -0.00017 -0.00017 2.01801 A21 2.07677 0.00000 0.00000 0.00001 0.00001 2.07677 A22 2.12701 -0.00003 0.00000 -0.00016 -0.00016 2.12685 A23 2.12346 0.00003 0.00000 0.00019 0.00019 2.12364 A24 2.03272 0.00000 0.00000 -0.00003 -0.00003 2.03269 D1 1.10058 0.00000 0.00000 0.00250 0.00250 1.10308 D2 3.11716 0.00001 0.00000 0.00263 0.00263 3.11979 D3 -1.01675 0.00001 0.00000 0.00270 0.00270 -1.01405 D4 -3.03333 0.00000 0.00000 0.00257 0.00257 -3.03076 D5 -1.01675 0.00001 0.00000 0.00270 0.00270 -1.01405 D6 1.13252 0.00001 0.00000 0.00277 0.00277 1.13529 D7 -0.91599 -0.00001 0.00000 0.00237 0.00237 -0.91363 D8 1.10058 0.00000 0.00000 0.00250 0.00250 1.10308 D9 -3.03333 0.00000 0.00000 0.00257 0.00257 -3.03076 D10 -2.16467 -0.00001 0.00000 -0.00134 -0.00134 -2.16601 D11 0.97790 -0.00002 0.00000 -0.00168 -0.00168 0.97623 D12 -0.01554 -0.00001 0.00000 -0.00125 -0.00125 -0.01680 D13 3.12703 -0.00001 0.00000 -0.00159 -0.00159 3.12544 D14 2.01613 -0.00001 0.00000 -0.00121 -0.00121 2.01492 D15 -1.12447 -0.00001 0.00000 -0.00155 -0.00155 -1.12603 D16 -2.16467 -0.00001 0.00000 -0.00134 -0.00134 -2.16601 D17 0.97790 -0.00002 0.00000 -0.00168 -0.00168 0.97623 D18 2.01613 -0.00001 0.00000 -0.00121 -0.00121 2.01492 D19 -1.12447 -0.00001 0.00000 -0.00155 -0.00155 -1.12603 D20 -0.01554 -0.00001 0.00000 -0.00125 -0.00125 -0.01680 D21 3.12703 -0.00001 0.00000 -0.00159 -0.00159 3.12544 D22 -3.13464 -0.00001 0.00000 -0.00033 -0.00033 -3.13497 D23 0.00619 0.00000 0.00000 -0.00010 -0.00010 0.00609 D24 0.00594 0.00000 0.00000 0.00002 0.00002 0.00595 D25 -3.13642 0.00001 0.00000 0.00025 0.00025 -3.13617 D26 -3.13464 -0.00001 0.00000 -0.00033 -0.00033 -3.13497 D27 0.00619 0.00000 0.00000 -0.00010 -0.00010 0.00609 D28 0.00594 0.00000 0.00000 0.00002 0.00002 0.00595 D29 -3.13642 0.00001 0.00000 0.00025 0.00025 -3.13617 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.004854 0.000006 NO RMS Displacement 0.001628 0.000004 NO Predicted change in Energy=-2.066376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252415 -0.731822 1.057960 2 6 0 0.252415 0.731822 1.057960 3 1 0 -1.350445 -0.743983 1.069232 4 1 0 -0.074878 1.200301 1.998292 5 1 0 1.350445 0.743983 1.069232 6 6 0 -0.251254 1.543891 -0.104010 7 6 0 0.513859 2.198016 -0.977992 8 1 0 -1.336558 1.584217 -0.216756 9 1 0 0.087576 2.773894 -1.795153 10 1 0 1.600079 2.183432 -0.909798 11 6 0 0.251254 -1.543891 -0.104010 12 6 0 -0.513859 -2.198016 -0.977992 13 1 0 1.336558 -1.584217 -0.216756 14 1 0 -0.087576 -2.773894 -1.795153 15 1 0 -1.600079 -2.183432 -0.909798 16 1 0 0.074878 -1.200301 1.998292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548259 0.000000 3 H 1.098155 2.178827 0.000000 4 H 2.156117 1.100371 2.504089 0.000000 5 H 2.178827 1.098155 3.083642 1.761512 0.000000 6 C 2.555200 1.504431 2.796262 2.137484 2.140511 7 C 3.649141 2.522534 4.040063 3.193793 2.646736 8 H 2.857325 2.208238 2.659788 2.577919 3.095116 9 H 4.532758 3.512476 4.758998 4.110087 3.730962 10 H 3.975237 2.792032 4.603467 3.497001 2.459855 11 C 1.504431 2.555200 2.140511 3.472265 2.796262 12 C 2.522534 3.649141 2.646736 4.538670 4.040063 13 H 2.208238 2.857325 3.095116 3.827810 2.659788 14 H 3.512476 4.532758 3.730962 5.494052 4.758998 15 H 2.792032 3.975237 2.459855 4.715174 4.603467 16 H 1.100371 2.156117 1.761512 2.405268 2.504089 6 7 8 9 10 6 C 0.000000 7 C 1.333087 0.000000 8 H 1.091889 2.092910 0.000000 9 H 2.118414 1.086787 2.436149 0.000000 10 H 2.117957 1.088456 3.076232 1.849369 0.000000 11 C 3.128403 3.851580 3.509831 4.640045 4.044942 12 C 3.851580 4.514565 3.944819 5.074382 4.865231 13 H 3.509831 3.944819 4.145421 4.800460 3.839912 14 H 4.640045 5.074382 4.800460 5.550551 5.311037 15 H 4.044942 4.865231 3.839912 5.311037 5.413918 16 H 3.472265 4.538670 3.827810 5.494052 4.715174 11 12 13 14 15 11 C 0.000000 12 C 1.333087 0.000000 13 H 1.091889 2.092910 0.000000 14 H 2.118414 1.086787 2.436149 0.000000 15 H 2.117957 1.088456 3.076232 1.849369 0.000000 16 H 2.137484 3.193793 2.577919 4.110087 3.497001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252042 -0.731951 1.057892 2 6 0 0.252042 0.731951 1.057892 3 1 0 -1.350065 -0.744672 1.069164 4 1 0 -0.075491 1.200262 1.998224 5 1 0 1.350065 0.744672 1.069164 6 6 0 -0.252042 1.543762 -0.104078 7 6 0 0.512738 2.198278 -0.978060 8 1 0 -1.337366 1.583535 -0.216824 9 1 0 0.086161 2.773938 -1.795221 10 1 0 1.598965 2.184248 -0.909866 11 6 0 0.252042 -1.543762 -0.104078 12 6 0 -0.512738 -2.198278 -0.978060 13 1 0 1.337366 -1.583535 -0.216824 14 1 0 -0.086161 -2.773938 -1.795221 15 1 0 -1.598965 -2.184248 -0.909866 16 1 0 0.075491 -1.200262 1.998224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8199819 2.0878852 1.7272302 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6451128120 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000264 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.610702636 A.U. after 7 cycles NFock= 7 Conv=0.58D-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 0.000012108 0.000006459 0.000017085 2 6 -0.000012108 -0.000006459 0.000017085 3 1 0.000003440 0.000008038 -0.000000369 4 1 0.000008120 0.000011540 0.000002210 5 1 -0.000003440 -0.000008038 -0.000000369 6 6 0.000017259 -0.000008565 -0.000023515 7 6 -0.000001819 0.000000361 0.000007274 8 1 -0.000001328 -0.000008101 -0.000001986 9 1 -0.000003634 0.000004584 0.000002712 10 1 -0.000002565 0.000001292 -0.000003413 11 6 -0.000017259 0.000008565 -0.000023515 12 6 0.000001819 -0.000000361 0.000007274 13 1 0.000001328 0.000008101 -0.000001986 14 1 0.000003634 -0.000004584 0.000002712 15 1 0.000002565 -0.000001292 -0.000003413 16 1 -0.000008120 -0.000011540 0.000002210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023515 RMS 0.000008837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025635 RMS 0.000008305 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.37D-07 DEPred=-2.07D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.30D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00292 0.00470 0.00707 0.01647 0.01701 Eigenvalues --- 0.02971 0.02974 0.02974 0.03043 0.03941 Eigenvalues --- 0.04137 0.05378 0.05386 0.09496 0.09509 Eigenvalues --- 0.12922 0.12954 0.15558 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.20388 0.21960 Eigenvalues --- 0.21986 0.22000 0.27803 0.31914 0.32068 Eigenvalues --- 0.33613 0.33643 0.33875 0.33882 0.34595 Eigenvalues --- 0.34600 0.34993 0.35024 0.35186 0.35199 Eigenvalues --- 0.58788 0.59088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.70224649D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18141 -0.18141 Iteration 1 RMS(Cart)= 0.00088270 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.65D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92579 -0.00001 0.00000 -0.00006 -0.00006 2.92573 R2 2.07521 0.00000 -0.00001 -0.00002 -0.00003 2.07518 R3 2.84296 0.00001 -0.00001 0.00002 0.00001 2.84297 R4 2.07940 0.00000 0.00000 0.00002 0.00002 2.07942 R5 2.07940 0.00000 0.00000 0.00002 0.00002 2.07942 R6 2.07521 0.00000 -0.00001 -0.00002 -0.00003 2.07518 R7 2.84296 0.00001 -0.00001 0.00002 0.00001 2.84297 R8 2.51917 -0.00001 0.00001 -0.00001 0.00000 2.51917 R9 2.06337 0.00000 0.00000 0.00000 0.00000 2.06337 R10 2.05373 0.00000 0.00000 0.00001 0.00000 2.05373 R11 2.05688 0.00000 0.00000 -0.00001 0.00000 2.05688 R12 2.51917 -0.00001 0.00001 -0.00001 0.00000 2.51917 R13 2.06337 0.00000 0.00000 0.00000 0.00000 2.06337 R14 2.05373 0.00000 0.00000 0.00001 0.00000 2.05373 R15 2.05688 0.00000 0.00000 -0.00001 0.00000 2.05688 A1 1.91399 0.00000 0.00002 -0.00005 -0.00002 1.91396 A2 1.98354 -0.00003 -0.00004 -0.00016 -0.00020 1.98334 A3 1.88125 0.00002 0.00001 0.00017 0.00018 1.88143 A4 1.91421 0.00001 0.00002 0.00000 0.00002 1.91423 A5 1.85868 -0.00001 0.00001 -0.00001 0.00000 1.85867 A6 1.90778 0.00001 -0.00002 0.00006 0.00005 1.90782 A7 1.88125 0.00002 0.00001 0.00017 0.00018 1.88143 A8 1.91399 0.00000 0.00002 -0.00005 -0.00002 1.91396 A9 1.98354 -0.00003 -0.00004 -0.00016 -0.00020 1.98334 A10 1.85868 -0.00001 0.00001 -0.00001 0.00000 1.85867 A11 1.90778 0.00001 -0.00002 0.00006 0.00005 1.90782 A12 1.91421 0.00001 0.00002 0.00000 0.00002 1.91423 A13 2.18840 0.00002 0.00003 0.00012 0.00015 2.18855 A14 2.01801 -0.00001 -0.00003 -0.00010 -0.00013 2.01789 A15 2.07677 -0.00001 0.00000 -0.00003 -0.00003 2.07674 A16 2.12685 -0.00001 -0.00003 -0.00006 -0.00009 2.12676 A17 2.12364 0.00001 0.00003 0.00007 0.00010 2.12374 A18 2.03269 0.00000 -0.00001 0.00000 -0.00001 2.03268 A19 2.18840 0.00002 0.00003 0.00012 0.00015 2.18855 A20 2.01801 -0.00001 -0.00003 -0.00010 -0.00013 2.01789 A21 2.07677 -0.00001 0.00000 -0.00003 -0.00003 2.07674 A22 2.12685 -0.00001 -0.00003 -0.00006 -0.00009 2.12676 A23 2.12364 0.00001 0.00003 0.00007 0.00010 2.12374 A24 2.03269 0.00000 -0.00001 0.00000 -0.00001 2.03268 D1 1.10308 0.00000 0.00045 -0.00069 -0.00024 1.10285 D2 3.11979 0.00000 0.00048 -0.00063 -0.00015 3.11964 D3 -1.01405 0.00000 0.00049 -0.00078 -0.00029 -1.01434 D4 -3.03076 0.00000 0.00047 -0.00084 -0.00037 -3.03114 D5 -1.01405 0.00000 0.00049 -0.00078 -0.00029 -1.01434 D6 1.13529 -0.00001 0.00050 -0.00093 -0.00043 1.13486 D7 -0.91363 0.00000 0.00043 -0.00075 -0.00032 -0.91395 D8 1.10308 0.00000 0.00045 -0.00069 -0.00024 1.10285 D9 -3.03076 0.00000 0.00047 -0.00084 -0.00037 -3.03114 D10 -2.16601 0.00000 -0.00024 -0.00096 -0.00121 -2.16722 D11 0.97623 0.00000 -0.00030 -0.00080 -0.00111 0.97512 D12 -0.01680 -0.00001 -0.00023 -0.00114 -0.00137 -0.01816 D13 3.12544 -0.00001 -0.00029 -0.00098 -0.00127 3.12418 D14 2.01492 -0.00001 -0.00022 -0.00111 -0.00133 2.01359 D15 -1.12603 -0.00001 -0.00028 -0.00095 -0.00123 -1.12726 D16 -2.16601 0.00000 -0.00024 -0.00096 -0.00121 -2.16722 D17 0.97623 0.00000 -0.00030 -0.00080 -0.00111 0.97512 D18 2.01492 -0.00001 -0.00022 -0.00111 -0.00133 2.01359 D19 -1.12603 -0.00001 -0.00028 -0.00095 -0.00123 -1.12726 D20 -0.01680 -0.00001 -0.00023 -0.00114 -0.00137 -0.01816 D21 3.12544 -0.00001 -0.00029 -0.00098 -0.00127 3.12418 D22 -3.13497 0.00001 -0.00006 0.00026 0.00020 -3.13478 D23 0.00609 0.00000 -0.00002 0.00012 0.00010 0.00619 D24 0.00595 0.00000 0.00000 0.00009 0.00009 0.00605 D25 -3.13617 0.00000 0.00005 -0.00005 0.00000 -3.13617 D26 -3.13497 0.00001 -0.00006 0.00026 0.00020 -3.13478 D27 0.00609 0.00000 -0.00002 0.00012 0.00010 0.00619 D28 0.00595 0.00000 0.00000 0.00009 0.00009 0.00605 D29 -3.13617 0.00000 0.00005 -0.00005 0.00000 -3.13617 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002953 0.000006 NO RMS Displacement 0.000883 0.000004 NO Predicted change in Energy=-6.144608D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252557 -0.731756 1.057916 2 6 0 0.252557 0.731756 1.057916 3 1 0 -1.350571 -0.743670 1.069267 4 1 0 -0.074703 1.200520 1.998131 5 1 0 1.350571 0.743670 1.069267 6 6 0 -0.250867 1.543609 -0.104319 7 6 0 0.514226 2.198593 -0.977675 8 1 0 -1.336133 1.583043 -0.217757 9 1 0 0.087862 2.774336 -1.794892 10 1 0 1.600420 2.184994 -0.908896 11 6 0 0.250867 -1.543609 -0.104319 12 6 0 -0.514226 -2.198593 -0.977675 13 1 0 1.336133 -1.583043 -0.217757 14 1 0 -0.087862 -2.774336 -1.794892 15 1 0 -1.600420 -2.184994 -0.908896 16 1 0 0.074703 -1.200520 1.998131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548228 0.000000 3 H 1.098137 2.178769 0.000000 4 H 2.156230 1.100383 2.504098 0.000000 5 H 2.178769 1.098137 3.083562 1.761507 0.000000 6 C 2.555011 1.504437 2.796122 2.137531 2.140516 7 C 3.649457 2.522640 4.040341 3.193495 2.646931 8 H 2.856532 2.208159 2.658991 2.578312 3.095053 9 H 4.532889 3.512516 4.759082 4.109787 3.731145 10 H 3.976092 2.792308 4.604189 3.496574 2.460278 11 C 1.504437 2.555011 2.140516 3.472253 2.796122 12 C 2.522640 3.649457 2.646931 4.539006 4.040341 13 H 2.208159 2.856532 3.095053 3.827381 2.658991 14 H 3.512516 4.532889 3.731145 5.494241 4.759082 15 H 2.792308 3.976092 2.460278 4.715965 4.604189 16 H 1.100383 2.156230 1.761507 2.405685 2.504098 6 7 8 9 10 6 C 0.000000 7 C 1.333088 0.000000 8 H 1.091891 2.092894 0.000000 9 H 2.118363 1.086789 2.436040 0.000000 10 H 2.118014 1.088454 3.076257 1.849363 0.000000 11 C 3.127723 3.851777 3.508189 4.639963 4.046124 12 C 3.851777 4.515857 3.943828 5.075468 4.867473 13 H 3.508189 3.943828 4.143079 4.799197 3.840003 14 H 4.639963 5.075468 4.799197 5.551455 5.313214 15 H 4.046124 4.867473 3.840003 5.313214 5.416842 16 H 3.472253 4.539006 3.827381 5.494241 4.715965 11 12 13 14 15 11 C 0.000000 12 C 1.333088 0.000000 13 H 1.091891 2.092894 0.000000 14 H 2.118363 1.086789 2.436040 0.000000 15 H 2.118014 1.088454 3.076257 1.849363 0.000000 16 H 2.137531 3.193495 2.578312 4.109787 3.496574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252013 -0.731944 1.057856 2 6 0 0.252013 0.731944 1.057856 3 1 0 -1.350018 -0.744673 1.069207 4 1 0 -0.075594 1.200464 1.998071 5 1 0 1.350018 0.744673 1.069207 6 6 0 -0.252013 1.543422 -0.104379 7 6 0 0.512593 2.198974 -0.977736 8 1 0 -1.337308 1.582050 -0.217817 9 1 0 0.085801 2.774401 -1.794952 10 1 0 1.598796 2.186183 -0.908956 11 6 0 0.252013 -1.543422 -0.104379 12 6 0 -0.512593 -2.198974 -0.977736 13 1 0 1.337308 -1.582050 -0.217817 14 1 0 -0.085801 -2.774401 -1.794952 15 1 0 -1.598796 -2.186183 -0.908956 16 1 0 0.075594 -1.200464 1.998071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8219051 2.0874036 1.7269795 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6442035204 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000076 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.610702718 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 0.000011460 0.000009516 0.000008273 2 6 -0.000011460 -0.000009516 0.000008273 3 1 -0.000009149 0.000001703 0.000003156 4 1 0.000003806 0.000003257 -0.000004263 5 1 0.000009149 -0.000001703 0.000003156 6 6 0.000007076 0.000004650 -0.000012136 7 6 -0.000006941 0.000002013 0.000008945 8 1 -0.000001776 -0.000001351 -0.000004597 9 1 0.000000372 0.000001011 -0.000000574 10 1 -0.000001616 -0.000002818 0.000001197 11 6 -0.000007076 -0.000004650 -0.000012136 12 6 0.000006941 -0.000002013 0.000008945 13 1 0.000001776 0.000001351 -0.000004597 14 1 -0.000000372 -0.000001011 -0.000000574 15 1 0.000001616 0.000002818 0.000001197 16 1 -0.000003806 -0.000003257 -0.000004263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012136 RMS 0.000005849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010965 RMS 0.000003674 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= -8.15D-08 DEPred=-6.14D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.49D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00253 0.00325 0.00707 0.01647 0.01698 Eigenvalues --- 0.02965 0.02974 0.02974 0.03046 0.03942 Eigenvalues --- 0.04179 0.05386 0.05443 0.09476 0.09508 Eigenvalues --- 0.12901 0.12953 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16421 0.21960 0.21986 Eigenvalues --- 0.22000 0.22603 0.27763 0.31914 0.32127 Eigenvalues --- 0.33643 0.33682 0.33882 0.34499 0.34595 Eigenvalues --- 0.34743 0.34993 0.35041 0.35186 0.35201 Eigenvalues --- 0.58788 0.59445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.54443 -0.57871 0.03428 Iteration 1 RMS(Cart)= 0.00096237 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.07D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92573 0.00000 -0.00003 -0.00001 -0.00004 2.92569 R2 2.07518 0.00001 -0.00002 0.00004 0.00002 2.07520 R3 2.84297 0.00001 0.00001 0.00003 0.00003 2.84301 R4 2.07942 0.00000 0.00001 -0.00002 -0.00001 2.07942 R5 2.07942 0.00000 0.00001 -0.00002 -0.00001 2.07942 R6 2.07518 0.00001 -0.00002 0.00004 0.00002 2.07520 R7 2.84297 0.00001 0.00001 0.00003 0.00003 2.84301 R8 2.51917 -0.00001 0.00000 -0.00002 -0.00002 2.51915 R9 2.06337 0.00000 0.00000 0.00001 0.00001 2.06338 R10 2.05373 0.00000 0.00000 0.00000 0.00000 2.05374 R11 2.05688 0.00000 0.00000 0.00000 0.00000 2.05687 R12 2.51917 -0.00001 0.00000 -0.00002 -0.00002 2.51915 R13 2.06337 0.00000 0.00000 0.00001 0.00001 2.06338 R14 2.05373 0.00000 0.00000 0.00000 0.00000 2.05374 R15 2.05688 0.00000 0.00000 0.00000 0.00000 2.05687 A1 1.91396 0.00000 -0.00002 0.00003 0.00001 1.91398 A2 1.98334 0.00000 -0.00010 0.00006 -0.00004 1.98329 A3 1.88143 0.00000 0.00009 -0.00002 0.00007 1.88150 A4 1.91423 0.00000 0.00001 0.00002 0.00003 1.91425 A5 1.85867 0.00000 0.00000 -0.00004 -0.00004 1.85864 A6 1.90782 0.00000 0.00003 -0.00006 -0.00003 1.90779 A7 1.88143 0.00000 0.00009 -0.00002 0.00007 1.88150 A8 1.91396 0.00000 -0.00002 0.00003 0.00001 1.91398 A9 1.98334 0.00000 -0.00010 0.00006 -0.00004 1.98329 A10 1.85867 0.00000 0.00000 -0.00004 -0.00004 1.85864 A11 1.90782 0.00000 0.00003 -0.00006 -0.00003 1.90779 A12 1.91423 0.00000 0.00001 0.00002 0.00003 1.91425 A13 2.18855 0.00000 0.00008 -0.00004 0.00004 2.18860 A14 2.01789 0.00000 -0.00006 0.00004 -0.00002 2.01787 A15 2.07674 0.00000 -0.00002 -0.00001 -0.00002 2.07672 A16 2.12676 0.00000 -0.00004 0.00002 -0.00002 2.12674 A17 2.12374 0.00000 0.00005 -0.00003 0.00001 2.12376 A18 2.03268 0.00000 0.00000 0.00001 0.00001 2.03269 A19 2.18855 0.00000 0.00008 -0.00004 0.00004 2.18860 A20 2.01789 0.00000 -0.00006 0.00004 -0.00002 2.01787 A21 2.07674 0.00000 -0.00002 -0.00001 -0.00002 2.07672 A22 2.12676 0.00000 -0.00004 0.00002 -0.00002 2.12674 A23 2.12374 0.00000 0.00005 -0.00003 0.00001 2.12376 A24 2.03268 0.00000 0.00000 0.00001 0.00001 2.03269 D1 1.10285 0.00000 -0.00021 -0.00037 -0.00059 1.10226 D2 3.11964 0.00000 -0.00017 -0.00041 -0.00058 3.11906 D3 -1.01434 0.00000 -0.00025 -0.00032 -0.00057 -1.01492 D4 -3.03114 0.00000 -0.00029 -0.00028 -0.00057 -3.03171 D5 -1.01434 0.00000 -0.00025 -0.00032 -0.00057 -1.01492 D6 1.13486 0.00000 -0.00033 -0.00023 -0.00056 1.13430 D7 -0.91395 0.00000 -0.00025 -0.00033 -0.00059 -0.91453 D8 1.10285 0.00000 -0.00021 -0.00037 -0.00059 1.10226 D9 -3.03114 0.00000 -0.00029 -0.00028 -0.00057 -3.03171 D10 -2.16722 0.00000 -0.00061 -0.00049 -0.00110 -2.16832 D11 0.97512 0.00000 -0.00055 -0.00049 -0.00104 0.97408 D12 -0.01816 0.00000 -0.00070 -0.00040 -0.00110 -0.01926 D13 3.12418 0.00000 -0.00064 -0.00040 -0.00103 3.12314 D14 2.01359 -0.00001 -0.00068 -0.00046 -0.00115 2.01244 D15 -1.12726 0.00000 -0.00062 -0.00046 -0.00108 -1.12834 D16 -2.16722 0.00000 -0.00061 -0.00049 -0.00110 -2.16832 D17 0.97512 0.00000 -0.00055 -0.00049 -0.00104 0.97408 D18 2.01359 -0.00001 -0.00068 -0.00046 -0.00115 2.01244 D19 -1.12726 0.00000 -0.00062 -0.00046 -0.00108 -1.12834 D20 -0.01816 0.00000 -0.00070 -0.00040 -0.00110 -0.01926 D21 3.12418 0.00000 -0.00064 -0.00040 -0.00103 3.12314 D22 -3.13478 0.00000 0.00012 -0.00006 0.00005 -3.13472 D23 0.00619 0.00000 0.00006 0.00007 0.00012 0.00632 D24 0.00605 0.00000 0.00005 -0.00006 -0.00001 0.00603 D25 -3.13617 0.00000 -0.00001 0.00007 0.00006 -3.13611 D26 -3.13478 0.00000 0.00012 -0.00006 0.00005 -3.13472 D27 0.00619 0.00000 0.00006 0.00007 0.00012 0.00632 D28 0.00605 0.00000 0.00005 -0.00006 -0.00001 0.00603 D29 -3.13617 0.00000 -0.00001 0.00007 0.00006 -3.13611 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002969 0.000006 NO RMS Displacement 0.000962 0.000004 NO Predicted change in Energy=-2.265860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252573 -0.731739 1.057784 2 6 0 0.252573 0.731739 1.057784 3 1 0 -1.350595 -0.743638 1.069436 4 1 0 -0.074899 1.200669 1.997838 5 1 0 1.350595 0.743638 1.069436 6 6 0 -0.250561 1.543457 -0.104694 7 6 0 0.514664 2.199316 -0.977264 8 1 0 -1.335772 1.582037 -0.218988 9 1 0 0.088439 2.774920 -1.794653 10 1 0 1.600814 2.186566 -0.907684 11 6 0 0.250561 -1.543457 -0.104694 12 6 0 -0.514664 -2.199316 -0.977264 13 1 0 1.335772 -1.582037 -0.218988 14 1 0 -0.088439 -2.774920 -1.794653 15 1 0 -1.600814 -2.186566 -0.907684 16 1 0 0.074899 -1.200669 1.997838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548206 0.000000 3 H 1.098148 2.178766 0.000000 4 H 2.156263 1.100380 2.503929 0.000000 5 H 2.178766 1.098148 3.083572 1.761488 0.000000 6 C 2.554971 1.504455 2.796330 2.137523 2.140559 7 C 3.649816 2.522675 4.040935 3.193135 2.647028 8 H 2.856051 2.208165 2.658764 2.578674 3.095080 9 H 4.533138 3.512538 4.759630 4.109493 3.731240 10 H 3.976759 2.792371 4.604988 3.496007 2.460417 11 C 1.504455 2.554971 2.140559 3.472290 2.796330 12 C 2.522675 3.649816 2.647028 4.539220 4.040935 13 H 2.208165 2.856051 3.095080 3.827240 2.658764 14 H 3.512538 4.533138 3.731240 5.494404 4.759630 15 H 2.792371 3.976759 2.460417 4.716337 4.604988 16 H 1.100380 2.156263 1.761488 2.406005 2.503929 6 7 8 9 10 6 C 0.000000 7 C 1.333078 0.000000 8 H 1.091895 2.092876 0.000000 9 H 2.118344 1.086790 2.435994 0.000000 10 H 2.118011 1.088451 3.076247 1.849366 0.000000 11 C 3.127325 3.852205 3.506884 4.640111 4.047351 12 C 3.852205 4.517464 3.943074 5.076897 4.869912 13 H 3.506884 3.943074 4.141077 4.798087 3.840172 14 H 4.640111 5.076897 4.798087 5.552658 5.315696 15 H 4.047351 4.869912 3.840172 5.315696 5.419843 16 H 3.472290 4.539220 3.827240 5.494404 4.716337 11 12 13 14 15 11 C 0.000000 12 C 1.333078 0.000000 13 H 1.091895 2.092876 0.000000 14 H 2.118344 1.086790 2.435994 0.000000 15 H 2.118011 1.088451 3.076247 1.849366 0.000000 16 H 2.137523 3.193135 2.578674 4.109493 3.496007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251926 -0.731962 1.057744 2 6 0 0.251926 0.731962 1.057744 3 1 0 -1.349937 -0.744833 1.069397 4 1 0 -0.075961 1.200602 1.997799 5 1 0 1.349937 0.744833 1.069397 6 6 0 -0.251926 1.543235 -0.104733 7 6 0 0.512719 2.199770 -0.977303 8 1 0 -1.337171 1.580855 -0.219027 9 1 0 0.085985 2.774997 -1.794692 10 1 0 1.598880 2.187980 -0.907723 11 6 0 0.251926 -1.543235 -0.104733 12 6 0 -0.512719 -2.199770 -0.977303 13 1 0 1.337171 -1.580855 -0.219027 14 1 0 -0.085985 -2.774997 -1.794692 15 1 0 -1.598880 -2.187980 -0.907723 16 1 0 0.075961 -1.200602 1.997799 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8243702 2.0866505 1.7266118 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6403163143 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.610702745 A.U. after 7 cycles NFock= 7 Conv=0.47D-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 0.000007542 0.000007244 0.000000403 2 6 -0.000007542 -0.000007244 0.000000403 3 1 -0.000002913 -0.000000739 -0.000000231 4 1 0.000000224 -0.000001233 0.000001006 5 1 0.000002913 0.000000739 -0.000000231 6 6 -0.000003326 -0.000000963 -0.000001079 7 6 -0.000000684 0.000001339 -0.000001493 8 1 0.000000843 0.000000703 -0.000001241 9 1 0.000001953 0.000001808 0.000000701 10 1 0.000000347 -0.000001707 0.000001934 11 6 0.000003326 0.000000963 -0.000001079 12 6 0.000000684 -0.000001339 -0.000001493 13 1 -0.000000843 -0.000000703 -0.000001241 14 1 -0.000001953 -0.000001808 0.000000701 15 1 -0.000000347 0.000001707 0.000001934 16 1 -0.000000224 0.000001233 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007542 RMS 0.000002549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009747 RMS 0.000003356 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= -2.68D-08 DEPred=-2.27D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.14D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00196 0.00313 0.00707 0.01647 0.01690 Eigenvalues --- 0.02959 0.02974 0.02974 0.03073 0.03943 Eigenvalues --- 0.04230 0.05386 0.05420 0.09501 0.09508 Eigenvalues --- 0.12953 0.13113 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16303 0.21960 0.21988 Eigenvalues --- 0.22000 0.24757 0.27859 0.31914 0.31971 Eigenvalues --- 0.33643 0.33689 0.33882 0.34226 0.34595 Eigenvalues --- 0.34621 0.34993 0.35024 0.35186 0.35200 Eigenvalues --- 0.58788 0.59226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.74673604D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35240 -0.43097 0.02298 0.05559 Iteration 1 RMS(Cart)= 0.00042343 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.84D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92569 -0.00001 -0.00001 -0.00004 -0.00004 2.92564 R2 2.07520 0.00000 0.00001 0.00000 0.00001 2.07521 R3 2.84301 0.00000 0.00001 0.00000 0.00001 2.84302 R4 2.07942 0.00000 -0.00001 0.00001 0.00000 2.07942 R5 2.07942 0.00000 -0.00001 0.00001 0.00000 2.07942 R6 2.07520 0.00000 0.00001 0.00000 0.00001 2.07521 R7 2.84301 0.00000 0.00001 0.00000 0.00001 2.84302 R8 2.51915 0.00000 -0.00001 0.00001 0.00000 2.51915 R9 2.06338 0.00000 0.00000 -0.00001 0.00000 2.06338 R10 2.05374 0.00000 0.00000 0.00000 0.00000 2.05373 R11 2.05687 0.00000 0.00000 0.00000 0.00000 2.05688 R12 2.51915 0.00000 -0.00001 0.00001 0.00000 2.51915 R13 2.06338 0.00000 0.00000 -0.00001 0.00000 2.06338 R14 2.05374 0.00000 0.00000 0.00000 0.00000 2.05373 R15 2.05687 0.00000 0.00000 0.00000 0.00000 2.05688 A1 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A2 1.98329 0.00001 0.00001 0.00003 0.00005 1.98334 A3 1.88150 0.00000 0.00001 -0.00002 -0.00001 1.88149 A4 1.91425 0.00000 0.00000 -0.00003 -0.00003 1.91423 A5 1.85864 0.00000 -0.00001 0.00000 -0.00002 1.85862 A6 1.90779 0.00000 -0.00001 0.00002 0.00001 1.90780 A7 1.88150 0.00000 0.00001 -0.00002 -0.00001 1.88149 A8 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A9 1.98329 0.00001 0.00001 0.00003 0.00005 1.98334 A10 1.85864 0.00000 -0.00001 0.00000 -0.00002 1.85862 A11 1.90779 0.00000 -0.00001 0.00002 0.00001 1.90780 A12 1.91425 0.00000 0.00000 -0.00003 -0.00003 1.91423 A13 2.18860 -0.00001 -0.00001 -0.00003 -0.00004 2.18856 A14 2.01787 0.00001 0.00001 0.00001 0.00003 2.01789 A15 2.07672 0.00000 -0.00001 0.00002 0.00001 2.07673 A16 2.12674 0.00000 0.00001 0.00002 0.00002 2.12677 A17 2.12376 0.00000 -0.00001 -0.00001 -0.00003 2.12373 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 2.18860 -0.00001 -0.00001 -0.00003 -0.00004 2.18856 A20 2.01787 0.00001 0.00001 0.00001 0.00003 2.01789 A21 2.07672 0.00000 -0.00001 0.00002 0.00001 2.07673 A22 2.12674 0.00000 0.00001 0.00002 0.00002 2.12677 A23 2.12376 0.00000 -0.00001 -0.00001 -0.00003 2.12373 A24 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 D1 1.10226 0.00000 -0.00033 0.00004 -0.00029 1.10198 D2 3.11906 0.00000 -0.00034 0.00003 -0.00031 3.11874 D3 -1.01492 0.00000 -0.00033 0.00001 -0.00031 -1.01523 D4 -3.03171 0.00000 -0.00032 0.00003 -0.00029 -3.03200 D5 -1.01492 0.00000 -0.00033 0.00001 -0.00031 -1.01523 D6 1.13430 0.00000 -0.00032 0.00000 -0.00032 1.13398 D7 -0.91453 0.00000 -0.00031 0.00006 -0.00026 -0.91479 D8 1.10226 0.00000 -0.00033 0.00004 -0.00029 1.10198 D9 -3.03171 0.00000 -0.00032 0.00003 -0.00029 -3.03200 D10 -2.16832 0.00000 -0.00022 -0.00015 -0.00037 -2.16869 D11 0.97408 0.00000 -0.00019 -0.00009 -0.00027 0.97381 D12 -0.01926 0.00000 -0.00021 -0.00014 -0.00035 -0.01961 D13 3.12314 0.00000 -0.00018 -0.00008 -0.00026 3.12288 D14 2.01244 0.00000 -0.00023 -0.00015 -0.00038 2.01206 D15 -1.12834 0.00000 -0.00020 -0.00009 -0.00029 -1.12863 D16 -2.16832 0.00000 -0.00022 -0.00015 -0.00037 -2.16869 D17 0.97408 0.00000 -0.00019 -0.00009 -0.00027 0.97381 D18 2.01244 0.00000 -0.00023 -0.00015 -0.00038 2.01206 D19 -1.12834 0.00000 -0.00020 -0.00009 -0.00029 -1.12863 D20 -0.01926 0.00000 -0.00021 -0.00014 -0.00035 -0.01961 D21 3.12314 0.00000 -0.00018 -0.00008 -0.00026 3.12288 D22 -3.13472 0.00000 0.00002 0.00010 0.00012 -3.13461 D23 0.00632 0.00000 0.00004 0.00003 0.00007 0.00639 D24 0.00603 0.00000 -0.00001 0.00003 0.00002 0.00605 D25 -3.13611 0.00000 0.00001 -0.00003 -0.00003 -3.13613 D26 -3.13472 0.00000 0.00002 0.00010 0.00012 -3.13461 D27 0.00632 0.00000 0.00004 0.00003 0.00007 0.00639 D28 0.00603 0.00000 -0.00001 0.00003 0.00002 0.00605 D29 -3.13611 0.00000 0.00001 -0.00003 -0.00003 -3.13613 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001117 0.000006 NO RMS Displacement 0.000423 0.000004 NO Predicted change in Energy=-3.671530D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252505 -0.731750 1.057692 2 6 0 0.252505 0.731750 1.057692 3 1 0 -1.350529 -0.743747 1.069506 4 1 0 -0.075130 1.200677 1.997692 5 1 0 1.350529 0.743747 1.069506 6 6 0 -0.250493 1.543421 -0.104884 7 6 0 0.514862 2.199624 -0.977083 8 1 0 -1.335675 1.581729 -0.219535 9 1 0 0.088793 2.775272 -1.794521 10 1 0 1.600990 2.187147 -0.907093 11 6 0 0.250493 -1.543421 -0.104884 12 6 0 -0.514862 -2.199624 -0.977083 13 1 0 1.335675 -1.581729 -0.219535 14 1 0 -0.088793 -2.775272 -1.794521 15 1 0 -1.600990 -2.187147 -0.907093 16 1 0 0.075130 -1.200677 1.997692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548182 0.000000 3 H 1.098153 2.178750 0.000000 4 H 2.156232 1.100381 2.503788 0.000000 5 H 2.178750 1.098153 3.083562 1.761482 0.000000 6 C 2.554993 1.504460 2.796500 2.137534 2.140547 7 C 3.649947 2.522656 4.041243 3.193004 2.646969 8 H 2.856003 2.208187 2.658888 2.578812 3.095082 9 H 4.533300 3.512535 4.760021 4.109392 3.731183 10 H 3.976907 2.792306 4.605274 3.495752 2.460301 11 C 1.504460 2.554993 2.140547 3.472309 2.796500 12 C 2.522656 3.649947 2.646969 4.539240 4.041243 13 H 2.208187 2.856003 3.095082 3.827303 2.658888 14 H 3.512535 4.533300 3.731183 5.494474 4.760021 15 H 2.792306 3.976907 2.460301 4.716289 4.605274 16 H 1.100381 2.156232 1.761482 2.406050 2.503788 6 7 8 9 10 6 C 0.000000 7 C 1.333079 0.000000 8 H 1.091894 2.092884 0.000000 9 H 2.118359 1.086790 2.436029 0.000000 10 H 2.117997 1.088452 3.076243 1.849367 0.000000 11 C 3.127233 3.852403 3.506514 4.640273 4.047780 12 C 3.852403 4.518154 3.942872 5.077617 4.870882 13 H 3.506514 3.942872 4.140481 4.797787 3.840255 14 H 4.640273 5.077617 4.797787 5.553385 5.316813 15 H 4.047780 4.870882 3.840255 5.316813 5.420990 16 H 3.472309 4.539240 3.827303 5.494474 4.716289 11 12 13 14 15 11 C 0.000000 12 C 1.333079 0.000000 13 H 1.091894 2.092884 0.000000 14 H 2.118359 1.086790 2.436029 0.000000 15 H 2.117997 1.088452 3.076243 1.849367 0.000000 16 H 2.137534 3.193004 2.578812 4.109392 3.495752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251858 -0.731973 1.057674 2 6 0 0.251858 0.731973 1.057674 3 1 0 -1.349871 -0.744941 1.069489 4 1 0 -0.076192 1.200610 1.997675 5 1 0 1.349871 0.744941 1.069489 6 6 0 -0.251858 1.543199 -0.104901 7 6 0 0.512916 2.200078 -0.977100 8 1 0 -1.337074 1.580547 -0.219552 9 1 0 0.086338 2.775350 -1.794538 10 1 0 1.599055 2.188563 -0.907111 11 6 0 0.251858 -1.543199 -0.104901 12 6 0 -0.512916 -2.200078 -0.977100 13 1 0 1.337074 -1.580547 -0.219552 14 1 0 -0.086338 -2.775350 -1.794538 15 1 0 -1.599055 -2.188563 -0.907111 16 1 0 0.076192 -1.200610 1.997675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8255170 2.0862941 1.7264524 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6384399604 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.610702750 A.U. after 6 cycles NFock= 6 Conv=0.99D-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 0.000000683 0.000003463 -0.000001413 2 6 -0.000000683 -0.000003463 -0.000001413 3 1 -0.000000620 -0.000000861 -0.000000231 4 1 -0.000000220 0.000000049 0.000000288 5 1 0.000000620 0.000000861 -0.000000231 6 6 -0.000002861 0.000001873 0.000001889 7 6 0.000000379 0.000001082 0.000000400 8 1 0.000000693 0.000000007 -0.000000935 9 1 0.000000838 -0.000000314 -0.000000362 10 1 0.000000173 -0.000000965 0.000000364 11 6 0.000002861 -0.000001873 0.000001889 12 6 -0.000000379 -0.000001082 0.000000400 13 1 -0.000000693 -0.000000007 -0.000000935 14 1 -0.000000838 0.000000314 -0.000000362 15 1 -0.000000173 0.000000965 0.000000364 16 1 0.000000220 -0.000000049 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003463 RMS 0.000001223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004586 RMS 0.000001462 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= -5.10D-09 DEPred=-3.67D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.46D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00190 0.00308 0.00707 0.01647 0.01737 Eigenvalues --- 0.02941 0.02974 0.02974 0.03163 0.03942 Eigenvalues --- 0.04294 0.05322 0.05386 0.09508 0.09530 Eigenvalues --- 0.12909 0.12953 0.15223 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16036 0.20012 0.21960 Eigenvalues --- 0.21996 0.22000 0.27635 0.31914 0.32010 Eigenvalues --- 0.33643 0.33679 0.33882 0.34124 0.34595 Eigenvalues --- 0.34649 0.34993 0.35034 0.35186 0.35204 Eigenvalues --- 0.58788 0.59437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.54643385D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.25834 -0.18223 -0.19514 0.12985 -0.01081 Iteration 1 RMS(Cart)= 0.00009947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.26D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92564 0.00000 -0.00001 0.00000 -0.00001 2.92563 R2 2.07521 0.00000 0.00001 0.00000 0.00000 2.07521 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R5 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R6 2.07521 0.00000 0.00001 0.00000 0.00000 2.07521 R7 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R8 2.51915 0.00000 0.00000 0.00000 0.00000 2.51916 R9 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R10 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R11 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R12 2.51915 0.00000 0.00000 0.00000 0.00000 2.51916 R13 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R14 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R15 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A1 1.91398 0.00000 0.00001 0.00000 0.00000 1.91398 A2 1.98334 0.00000 0.00003 0.00000 0.00003 1.98337 A3 1.88149 0.00000 -0.00002 0.00001 -0.00001 1.88148 A4 1.91423 0.00000 -0.00001 -0.00001 -0.00002 1.91421 A5 1.85862 0.00000 -0.00001 0.00000 -0.00001 1.85861 A6 1.90780 0.00000 -0.00001 0.00000 0.00000 1.90780 A7 1.88149 0.00000 -0.00002 0.00001 -0.00001 1.88148 A8 1.91398 0.00000 0.00001 0.00000 0.00000 1.91398 A9 1.98334 0.00000 0.00003 0.00000 0.00003 1.98337 A10 1.85862 0.00000 -0.00001 0.00000 -0.00001 1.85861 A11 1.90780 0.00000 -0.00001 0.00000 0.00000 1.90780 A12 1.91423 0.00000 -0.00001 -0.00001 -0.00002 1.91421 A13 2.18856 0.00000 -0.00002 -0.00001 -0.00003 2.18853 A14 2.01789 0.00000 0.00002 0.00000 0.00002 2.01792 A15 2.07673 0.00000 0.00000 0.00000 0.00001 2.07674 A16 2.12677 0.00000 0.00001 0.00000 0.00001 2.12678 A17 2.12373 0.00000 -0.00002 0.00000 -0.00002 2.12372 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 2.18856 0.00000 -0.00002 -0.00001 -0.00003 2.18853 A20 2.01789 0.00000 0.00002 0.00000 0.00002 2.01792 A21 2.07673 0.00000 0.00000 0.00000 0.00001 2.07674 A22 2.12677 0.00000 0.00001 0.00000 0.00001 2.12678 A23 2.12373 0.00000 -0.00002 0.00000 -0.00002 2.12372 A24 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 D1 1.10198 0.00000 -0.00006 -0.00001 -0.00007 1.10191 D2 3.11874 0.00000 -0.00008 0.00000 -0.00008 3.11866 D3 -1.01523 0.00000 -0.00006 -0.00002 -0.00008 -1.01531 D4 -3.03200 0.00000 -0.00005 -0.00002 -0.00007 -3.03206 D5 -1.01523 0.00000 -0.00006 -0.00002 -0.00008 -1.01531 D6 1.13398 0.00000 -0.00004 -0.00003 -0.00008 1.13391 D7 -0.91479 0.00000 -0.00005 -0.00001 -0.00006 -0.91485 D8 1.10198 0.00000 -0.00006 -0.00001 -0.00007 1.10191 D9 -3.03200 0.00000 -0.00005 -0.00002 -0.00007 -3.03206 D10 -2.16869 0.00000 -0.00005 0.00001 -0.00004 -2.16873 D11 0.97381 0.00000 -0.00004 -0.00001 -0.00005 0.97376 D12 -0.01961 0.00000 -0.00003 0.00000 -0.00002 -0.01964 D13 3.12288 0.00000 -0.00001 -0.00002 -0.00003 3.12285 D14 2.01206 0.00000 -0.00004 0.00000 -0.00004 2.01202 D15 -1.12863 0.00000 -0.00003 -0.00003 -0.00005 -1.12869 D16 -2.16869 0.00000 -0.00005 0.00001 -0.00004 -2.16873 D17 0.97381 0.00000 -0.00004 -0.00001 -0.00005 0.97376 D18 2.01206 0.00000 -0.00004 0.00000 -0.00004 2.01202 D19 -1.12863 0.00000 -0.00003 -0.00003 -0.00005 -1.12869 D20 -0.01961 0.00000 -0.00003 0.00000 -0.00002 -0.01964 D21 3.12288 0.00000 -0.00001 -0.00002 -0.00003 3.12285 D22 -3.13461 0.00000 0.00001 -0.00002 -0.00001 -3.13462 D23 0.00639 0.00000 0.00001 0.00000 0.00001 0.00640 D24 0.00605 0.00000 -0.00001 0.00001 0.00000 0.00606 D25 -3.13613 0.00000 0.00000 0.00003 0.00003 -3.13611 D26 -3.13461 0.00000 0.00001 -0.00002 -0.00001 -3.13462 D27 0.00639 0.00000 0.00001 0.00000 0.00001 0.00640 D28 0.00605 0.00000 -0.00001 0.00001 0.00000 0.00606 D29 -3.13613 0.00000 0.00000 0.00003 0.00003 -3.13611 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-5.315649D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252470 -0.731759 1.057667 2 6 0 0.252470 0.731759 1.057667 3 1 0 -1.350494 -0.743811 1.069524 4 1 0 -0.075219 1.200669 1.997658 5 1 0 1.350494 0.743811 1.069524 6 6 0 -0.250500 1.543432 -0.104921 7 6 0 0.514907 2.199688 -0.977035 8 1 0 -1.335673 1.581683 -0.219668 9 1 0 0.088904 2.775335 -1.794507 10 1 0 1.601029 2.187233 -0.906943 11 6 0 0.250500 -1.543432 -0.104921 12 6 0 -0.514907 -2.199688 -0.977035 13 1 0 1.335673 -1.581683 -0.219668 14 1 0 -0.088904 -2.775335 -1.794507 15 1 0 -1.601029 -2.187233 -0.906943 16 1 0 0.075219 -1.200669 1.997658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548176 0.000000 3 H 1.098154 2.178748 0.000000 4 H 2.156219 1.100382 2.503750 0.000000 5 H 2.178748 1.098154 3.083562 1.761480 0.000000 6 C 2.555016 1.504461 2.796567 2.137534 2.140536 7 C 3.649967 2.522638 4.041326 3.192975 2.646920 8 H 2.856033 2.208201 2.658977 2.578846 3.095082 9 H 4.533337 3.512529 4.760140 4.109383 3.731136 10 H 3.976891 2.792259 4.605315 3.495687 2.460214 11 C 1.504461 2.555016 2.140536 3.472322 2.796567 12 C 2.522638 3.649967 2.646920 4.539224 4.041326 13 H 2.208201 2.856033 3.095082 3.827354 2.658977 14 H 3.512529 4.533337 3.731136 5.494481 4.760140 15 H 2.792259 3.976891 2.460214 4.716215 4.605315 16 H 1.100382 2.156219 1.761480 2.406047 2.503750 6 7 8 9 10 6 C 0.000000 7 C 1.333080 0.000000 8 H 1.091893 2.092889 0.000000 9 H 2.118368 1.086789 2.436051 0.000000 10 H 2.117989 1.088453 3.076241 1.849367 0.000000 11 C 3.127255 3.852458 3.506487 4.640319 4.047842 12 C 3.852458 4.518299 3.942845 5.077766 4.871055 13 H 3.506487 3.942845 4.140408 4.797725 3.840246 14 H 4.640319 5.077766 4.797725 5.553518 5.317022 15 H 4.047842 4.871055 3.840246 5.317022 5.421174 16 H 3.472322 4.539224 3.827354 5.494481 4.716215 11 12 13 14 15 11 C 0.000000 12 C 1.333080 0.000000 13 H 1.091893 2.092889 0.000000 14 H 2.118368 1.086789 2.436051 0.000000 15 H 2.117989 1.088453 3.076241 1.849367 0.000000 16 H 2.137534 3.192975 2.578846 4.109383 3.495687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251836 -0.731977 1.057653 2 6 0 0.251836 0.731977 1.057653 3 1 0 -1.349849 -0.744981 1.069509 4 1 0 -0.076259 1.200604 1.997644 5 1 0 1.349849 0.744981 1.069509 6 6 0 -0.251836 1.543214 -0.104936 7 6 0 0.513002 2.200133 -0.977049 8 1 0 -1.337042 1.580526 -0.219682 9 1 0 0.086500 2.775411 -1.794522 10 1 0 1.599135 2.188618 -0.906957 11 6 0 0.251836 -1.543214 -0.104936 12 6 0 -0.513002 -2.200133 -0.977049 13 1 0 1.337042 -1.580526 -0.219682 14 1 0 -0.086500 -2.775411 -1.794522 15 1 0 -1.599135 -2.188618 -0.906957 16 1 0 0.076259 -1.200604 1.997644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257801 2.0862076 1.7264178 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6379436296 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.610702750 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 -0.000000783 0.000000483 0.000000083 2 6 0.000000783 -0.000000483 0.000000083 3 1 -0.000000066 -0.000000151 0.000000043 4 1 0.000000086 -0.000000150 0.000000084 5 1 0.000000066 0.000000151 0.000000043 6 6 -0.000000726 -0.000000222 -0.000000291 7 6 0.000000259 -0.000000479 -0.000000029 8 1 0.000000150 0.000000361 -0.000000033 9 1 0.000000101 0.000000130 0.000000045 10 1 0.000000054 0.000000157 0.000000098 11 6 0.000000726 0.000000222 -0.000000291 12 6 -0.000000259 0.000000479 -0.000000029 13 1 -0.000000150 -0.000000361 -0.000000033 14 1 -0.000000101 -0.000000130 0.000000045 15 1 -0.000000054 -0.000000157 0.000000098 16 1 -0.000000086 0.000000150 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000783 RMS 0.000000296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000170 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= -6.66D-10 DEPred=-5.32D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.77D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00330 0.00707 0.01647 0.01763 Eigenvalues --- 0.02969 0.02974 0.02974 0.03244 0.03942 Eigenvalues --- 0.04325 0.05261 0.05386 0.09508 0.09567 Eigenvalues --- 0.11694 0.12953 0.14695 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16048 0.18172 0.21960 Eigenvalues --- 0.22000 0.22158 0.27607 0.31914 0.32017 Eigenvalues --- 0.33643 0.33678 0.33882 0.34229 0.34595 Eigenvalues --- 0.34660 0.34993 0.35034 0.35186 0.35203 Eigenvalues --- 0.58788 0.59474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.96027881D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.86673 0.18654 -0.05942 -0.00714 0.01329 Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.22D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R2 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R5 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R8 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R9 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R10 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R11 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R12 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R13 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R14 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R15 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A1 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A2 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A3 1.88148 0.00000 0.00000 0.00000 0.00000 1.88147 A4 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A5 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A6 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A7 1.88148 0.00000 0.00000 0.00000 0.00000 1.88147 A8 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A9 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A10 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A11 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A12 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A13 2.18853 0.00000 0.00000 0.00000 0.00000 2.18852 A14 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A15 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A16 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A17 2.12372 0.00000 0.00000 0.00000 0.00000 2.12371 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 2.18853 0.00000 0.00000 0.00000 0.00000 2.18852 A20 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A21 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A22 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A23 2.12372 0.00000 0.00000 0.00000 0.00000 2.12371 A24 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 D1 1.10191 0.00000 0.00000 0.00001 0.00001 1.10192 D2 3.11866 0.00000 0.00000 0.00001 0.00001 3.11867 D3 -1.01531 0.00000 0.00000 0.00001 0.00001 -1.01530 D4 -3.03206 0.00000 0.00000 0.00001 0.00001 -3.03205 D5 -1.01531 0.00000 0.00000 0.00001 0.00001 -1.01530 D6 1.13391 0.00000 0.00000 0.00001 0.00001 1.13392 D7 -0.91485 0.00000 0.00000 0.00001 0.00001 -0.91484 D8 1.10191 0.00000 0.00000 0.00001 0.00001 1.10192 D9 -3.03206 0.00000 0.00000 0.00001 0.00001 -3.03205 D10 -2.16873 0.00000 0.00001 -0.00001 0.00000 -2.16872 D11 0.97376 0.00000 0.00001 -0.00001 0.00001 0.97376 D12 -0.01964 0.00000 0.00001 0.00000 0.00001 -0.01963 D13 3.12285 0.00000 0.00001 0.00000 0.00001 3.12286 D14 2.01202 0.00000 0.00001 -0.00001 0.00000 2.01202 D15 -1.12869 0.00000 0.00001 0.00000 0.00001 -1.12868 D16 -2.16873 0.00000 0.00001 -0.00001 0.00000 -2.16872 D17 0.97376 0.00000 0.00001 -0.00001 0.00001 0.97376 D18 2.01202 0.00000 0.00001 -0.00001 0.00000 2.01202 D19 -1.12869 0.00000 0.00001 0.00000 0.00001 -1.12868 D20 -0.01964 0.00000 0.00001 0.00000 0.00001 -0.01963 D21 3.12285 0.00000 0.00001 0.00000 0.00001 3.12286 D22 -3.13462 0.00000 0.00001 0.00000 0.00001 -3.13461 D23 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13611 0.00000 -0.00001 0.00000 -0.00001 -3.13612 D26 -3.13462 0.00000 0.00001 0.00000 0.00001 -3.13461 D27 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D28 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D29 -3.13611 0.00000 -0.00001 0.00000 -0.00001 -3.13612 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.335824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252472 -0.731758 1.057664 2 6 0 0.252472 0.731758 1.057664 3 1 0 -1.350496 -0.743809 1.069515 4 1 0 -0.075211 1.200666 1.997659 5 1 0 1.350496 0.743809 1.069515 6 6 0 -0.250503 1.543435 -0.104919 7 6 0 0.514903 2.199688 -0.977036 8 1 0 -1.335677 1.581699 -0.219656 9 1 0 0.088898 2.775344 -1.794502 10 1 0 1.601025 2.187228 -0.906949 11 6 0 0.250503 -1.543435 -0.104919 12 6 0 -0.514903 -2.199688 -0.977036 13 1 0 1.335677 -1.581699 -0.219656 14 1 0 -0.088898 -2.775344 -1.794502 15 1 0 -1.601025 -2.187228 -0.906949 16 1 0 0.075211 -1.200666 1.997659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548176 0.000000 3 H 1.098154 2.178749 0.000000 4 H 2.156217 1.100382 2.503755 0.000000 5 H 2.178749 1.098154 3.083564 1.761479 0.000000 6 C 2.555016 1.504461 2.796563 2.137534 2.140537 7 C 3.649965 2.522636 4.041319 3.192975 2.646918 8 H 2.856039 2.208203 2.658979 2.578845 3.095084 9 H 4.533338 3.512528 4.760135 4.109383 3.731134 10 H 3.976888 2.792256 4.605309 3.495686 2.460210 11 C 1.504461 2.555016 2.140537 3.472321 2.796563 12 C 2.522636 3.649965 2.646918 4.539223 4.041319 13 H 2.208203 2.856039 3.095084 3.827354 2.658979 14 H 3.512528 4.533338 3.731134 5.494481 4.760135 15 H 2.792256 3.976888 2.460210 4.716215 4.605309 16 H 1.100382 2.156217 1.761479 2.406038 2.503755 6 7 8 9 10 6 C 0.000000 7 C 1.333080 0.000000 8 H 1.091893 2.092888 0.000000 9 H 2.118368 1.086789 2.436051 0.000000 10 H 2.117989 1.088453 3.076241 1.849367 0.000000 11 C 3.127263 3.852462 3.506507 4.640330 4.047840 12 C 3.852462 4.518297 3.942864 5.077772 4.871046 13 H 3.506507 3.942864 4.140436 4.797751 3.840259 14 H 4.640330 5.077772 4.797751 5.553534 5.317020 15 H 4.047840 4.871046 3.840259 5.317020 5.421161 16 H 3.472321 4.539223 3.827354 5.494481 4.716215 11 12 13 14 15 11 C 0.000000 12 C 1.333080 0.000000 13 H 1.091893 2.092888 0.000000 14 H 2.118368 1.086789 2.436051 0.000000 15 H 2.117989 1.088453 3.076241 1.849367 0.000000 16 H 2.137534 3.192975 2.578845 4.109383 3.495686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251839 -0.731976 1.057650 2 6 0 0.251839 0.731976 1.057650 3 1 0 -1.349852 -0.744978 1.069501 4 1 0 -0.076250 1.200600 1.997645 5 1 0 1.349852 0.744978 1.069501 6 6 0 -0.251839 1.543218 -0.104933 7 6 0 0.512999 2.200133 -0.977050 8 1 0 -1.337045 1.580542 -0.219669 9 1 0 0.086496 2.775420 -1.794516 10 1 0 1.599131 2.188612 -0.906963 11 6 0 0.251839 -1.543218 -0.104933 12 6 0 -0.512999 -2.200133 -0.977050 13 1 0 1.337045 -1.580542 -0.219669 14 1 0 -0.086496 -2.775420 -1.794516 15 1 0 -1.599131 -2.188612 -0.906963 16 1 0 0.076250 -1.200600 1.997645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257843 2.0862049 1.7264173 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6379129100 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.610702750 A.U. after 3 cycles NFock= 3 Conv=0.76D-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 -0.000000127 0.000000224 0.000000117 2 6 0.000000127 -0.000000224 0.000000117 3 1 0.000000053 0.000000017 -0.000000051 4 1 0.000000060 0.000000056 0.000000021 5 1 -0.000000053 -0.000000017 -0.000000051 6 6 -0.000000186 0.000000029 0.000000033 7 6 0.000000243 0.000000069 -0.000000022 8 1 0.000000092 0.000000018 -0.000000028 9 1 0.000000101 -0.000000028 -0.000000024 10 1 0.000000068 -0.000000051 -0.000000045 11 6 0.000000186 -0.000000029 0.000000033 12 6 -0.000000243 -0.000000069 -0.000000022 13 1 -0.000000092 -0.000000018 -0.000000028 14 1 -0.000000101 0.000000028 -0.000000024 15 1 -0.000000068 0.000000051 -0.000000045 16 1 -0.000000060 -0.000000056 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000243 RMS 0.000000097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000051 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.38D-11 DEPred=-1.34D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.93D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00207 0.00323 0.00707 0.01647 0.01849 Eigenvalues --- 0.02962 0.02974 0.02974 0.03681 0.03942 Eigenvalues --- 0.04459 0.05298 0.05386 0.09502 0.09508 Eigenvalues --- 0.11705 0.12953 0.14745 0.15846 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.17963 0.21571 Eigenvalues --- 0.21960 0.22000 0.27603 0.31598 0.31914 Eigenvalues --- 0.33643 0.33681 0.33882 0.34281 0.34595 Eigenvalues --- 0.34628 0.34993 0.35020 0.35186 0.35194 Eigenvalues --- 0.58788 0.59731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.71206595D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.98493 0.02927 -0.01947 0.00820 -0.00293 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.92D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R2 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R5 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R8 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R9 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R10 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R11 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R12 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R13 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R14 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R15 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A1 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A2 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A3 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A4 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A5 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A6 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A7 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A8 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A9 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A10 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A11 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A12 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A13 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A14 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A15 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A16 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A17 2.12371 0.00000 0.00000 0.00000 0.00000 2.12372 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A20 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A21 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A22 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A23 2.12371 0.00000 0.00000 0.00000 0.00000 2.12372 A24 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 D1 1.10192 0.00000 0.00000 0.00000 0.00000 1.10192 D2 3.11867 0.00000 0.00000 0.00000 0.00000 3.11867 D3 -1.01530 0.00000 0.00000 0.00000 0.00000 -1.01530 D4 -3.03205 0.00000 0.00000 0.00000 0.00000 -3.03205 D5 -1.01530 0.00000 0.00000 0.00000 0.00000 -1.01530 D6 1.13392 0.00000 0.00000 0.00000 0.00000 1.13392 D7 -0.91484 0.00000 0.00000 0.00000 0.00000 -0.91484 D8 1.10192 0.00000 0.00000 0.00000 0.00000 1.10192 D9 -3.03205 0.00000 0.00000 0.00000 0.00000 -3.03205 D10 -2.16872 0.00000 0.00000 0.00000 0.00000 -2.16873 D11 0.97376 0.00000 0.00000 0.00000 0.00000 0.97376 D12 -0.01963 0.00000 0.00000 0.00000 0.00000 -0.01963 D13 3.12286 0.00000 0.00000 0.00000 0.00000 3.12285 D14 2.01202 0.00000 0.00000 0.00000 0.00000 2.01202 D15 -1.12868 0.00000 0.00000 0.00000 0.00000 -1.12868 D16 -2.16872 0.00000 0.00000 0.00000 0.00000 -2.16873 D17 0.97376 0.00000 0.00000 0.00000 0.00000 0.97376 D18 2.01202 0.00000 0.00000 0.00000 0.00000 2.01202 D19 -1.12868 0.00000 0.00000 0.00000 0.00000 -1.12868 D20 -0.01963 0.00000 0.00000 0.00000 0.00000 -0.01963 D21 3.12286 0.00000 0.00000 0.00000 0.00000 3.12285 D22 -3.13461 0.00000 0.00000 0.00000 0.00000 -3.13462 D23 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D26 -3.13461 0.00000 0.00000 0.00000 0.00000 -3.13462 D27 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D28 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D29 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.792560D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252472 -0.731758 1.057664 2 6 0 0.252472 0.731758 1.057664 3 1 0 -1.350496 -0.743809 1.069515 4 1 0 -0.075211 1.200666 1.997659 5 1 0 1.350496 0.743809 1.069515 6 6 0 -0.250503 1.543434 -0.104920 7 6 0 0.514904 2.199689 -0.977035 8 1 0 -1.335676 1.581695 -0.219659 9 1 0 0.088900 2.775343 -1.794503 10 1 0 1.601026 2.187230 -0.906946 11 6 0 0.250503 -1.543434 -0.104920 12 6 0 -0.514904 -2.199689 -0.977035 13 1 0 1.335676 -1.581695 -0.219659 14 1 0 -0.088900 -2.775343 -1.794503 15 1 0 -1.601026 -2.187230 -0.906946 16 1 0 0.075211 -1.200666 1.997659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548175 0.000000 3 H 1.098154 2.178749 0.000000 4 H 2.156218 1.100382 2.503755 0.000000 5 H 2.178749 1.098154 3.083564 1.761479 0.000000 6 C 2.555016 1.504461 2.796564 2.137534 2.140536 7 C 3.649965 2.522636 4.041320 3.192975 2.646917 8 H 2.856038 2.208204 2.658978 2.578847 3.095084 9 H 4.533338 3.512528 4.760136 4.109383 3.731133 10 H 3.976889 2.792256 4.605310 3.495685 2.460209 11 C 1.504461 2.555016 2.140536 3.472321 2.796564 12 C 2.522636 3.649965 2.646917 4.539224 4.041320 13 H 2.208204 2.856038 3.095084 3.827354 2.658978 14 H 3.512528 4.533338 3.731133 5.494482 4.760136 15 H 2.792256 3.976889 2.460209 4.716215 4.605310 16 H 1.100382 2.156218 1.761479 2.406039 2.503755 6 7 8 9 10 6 C 0.000000 7 C 1.333080 0.000000 8 H 1.091893 2.092888 0.000000 9 H 2.118368 1.086789 2.436051 0.000000 10 H 2.117989 1.088453 3.076241 1.849367 0.000000 11 C 3.127262 3.852462 3.506503 4.640328 4.047841 12 C 3.852462 4.518299 3.942861 5.077772 4.871050 13 H 3.506503 3.942861 4.140430 4.797746 3.840257 14 H 4.640328 5.077772 4.797746 5.553533 5.317024 15 H 4.047841 4.871050 3.840257 5.317024 5.421166 16 H 3.472321 4.539224 3.827354 5.494482 4.716215 11 12 13 14 15 11 C 0.000000 12 C 1.333080 0.000000 13 H 1.091893 2.092888 0.000000 14 H 2.118368 1.086789 2.436051 0.000000 15 H 2.117989 1.088453 3.076241 1.849367 0.000000 16 H 2.137534 3.192975 2.578847 4.109383 3.495685 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251839 -0.731976 1.057650 2 6 0 0.251839 0.731976 1.057650 3 1 0 -1.349852 -0.744978 1.069501 4 1 0 -0.076250 1.200601 1.997645 5 1 0 1.349852 0.744978 1.069501 6 6 0 -0.251839 1.543217 -0.104934 7 6 0 0.513000 2.200133 -0.977049 8 1 0 -1.337045 1.580539 -0.219673 9 1 0 0.086497 2.775419 -1.794517 10 1 0 1.599132 2.188615 -0.906960 11 6 0 0.251839 -1.543217 -0.104934 12 6 0 -0.513000 -2.200133 -0.977049 13 1 0 1.337045 -1.580539 -0.219673 14 1 0 -0.086497 -2.775419 -1.794517 15 1 0 -1.599132 -2.188615 -0.906960 16 1 0 0.076250 -1.200601 1.997645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257867 2.0862044 1.7264171 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6379110480 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.610702750 A.U. after 3 cycles NFock= 3 Conv=0.89D-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 -0.000000042 0.000000034 0.000000002 2 6 0.000000042 -0.000000034 0.000000002 3 1 -0.000000012 0.000000042 -0.000000006 4 1 0.000000050 0.000000016 -0.000000011 5 1 0.000000012 -0.000000042 -0.000000006 6 6 0.000000020 0.000000013 0.000000001 7 6 0.000000071 -0.000000054 0.000000053 8 1 0.000000084 0.000000057 -0.000000004 9 1 0.000000093 0.000000011 -0.000000017 10 1 0.000000086 -0.000000056 -0.000000016 11 6 -0.000000020 -0.000000013 0.000000001 12 6 -0.000000071 0.000000054 0.000000053 13 1 -0.000000084 -0.000000057 -0.000000004 14 1 -0.000000093 -0.000000011 -0.000000017 15 1 -0.000000086 0.000000056 -0.000000016 16 1 -0.000000050 -0.000000016 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000093 RMS 0.000000045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000012 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00314 0.00707 0.01647 0.01842 Eigenvalues --- 0.02974 0.02974 0.02981 0.03735 0.03942 Eigenvalues --- 0.04506 0.05314 0.05386 0.09401 0.09508 Eigenvalues --- 0.12057 0.12953 0.14697 0.15673 0.16000 Eigenvalues --- 0.16000 0.16000 0.16054 0.17926 0.21352 Eigenvalues --- 0.21960 0.22000 0.27544 0.31582 0.31914 Eigenvalues --- 0.33643 0.33685 0.33882 0.34223 0.34592 Eigenvalues --- 0.34595 0.34993 0.35023 0.35186 0.35186 Eigenvalues --- 0.58788 0.59520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.44474894D-14. DidBck=F Rises=F RFO-DIIS coefs: 0.91381 0.12834 -0.03836 -0.00965 0.00586 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.61D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R2 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R5 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R8 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R9 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R10 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R11 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R12 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R13 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R14 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R15 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A1 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A2 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A3 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A4 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A5 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A6 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A7 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A8 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A9 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A10 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A11 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A12 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A13 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A14 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A15 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A16 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A17 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A20 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A21 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A22 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A23 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A24 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 D1 1.10192 0.00000 0.00000 0.00000 0.00000 1.10192 D2 3.11867 0.00000 0.00000 0.00000 0.00000 3.11868 D3 -1.01530 0.00000 0.00000 0.00000 0.00000 -1.01529 D4 -3.03205 0.00000 0.00000 0.00000 0.00000 -3.03205 D5 -1.01530 0.00000 0.00000 0.00000 0.00000 -1.01529 D6 1.13392 0.00000 0.00000 0.00000 0.00000 1.13392 D7 -0.91484 0.00000 0.00000 0.00000 0.00000 -0.91483 D8 1.10192 0.00000 0.00000 0.00000 0.00000 1.10192 D9 -3.03205 0.00000 0.00000 0.00000 0.00000 -3.03205 D10 -2.16873 0.00000 0.00000 0.00000 0.00000 -2.16872 D11 0.97376 0.00000 0.00000 0.00000 0.00000 0.97376 D12 -0.01963 0.00000 0.00000 0.00000 0.00000 -0.01963 D13 3.12285 0.00000 0.00000 0.00000 0.00000 3.12286 D14 2.01202 0.00000 0.00000 0.00000 0.00000 2.01202 D15 -1.12868 0.00000 0.00000 0.00000 0.00000 -1.12868 D16 -2.16873 0.00000 0.00000 0.00000 0.00000 -2.16872 D17 0.97376 0.00000 0.00000 0.00000 0.00000 0.97376 D18 2.01202 0.00000 0.00000 0.00000 0.00000 2.01202 D19 -1.12868 0.00000 0.00000 0.00000 0.00000 -1.12868 D20 -0.01963 0.00000 0.00000 0.00000 0.00000 -0.01963 D21 3.12285 0.00000 0.00000 0.00000 0.00000 3.12286 D22 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D23 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D26 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D27 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D28 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D29 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.973870D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252473 -0.731758 1.057665 2 6 0 0.252473 0.731758 1.057665 3 1 0 -1.350497 -0.743809 1.069514 4 1 0 -0.075209 1.200666 1.997660 5 1 0 1.350497 0.743809 1.069514 6 6 0 -0.250504 1.543435 -0.104918 7 6 0 0.514902 2.199687 -0.977036 8 1 0 -1.335677 1.581698 -0.219655 9 1 0 0.088897 2.775342 -1.794503 10 1 0 1.601025 2.187226 -0.906951 11 6 0 0.250504 -1.543435 -0.104918 12 6 0 -0.514902 -2.199687 -0.977036 13 1 0 1.335677 -1.581698 -0.219655 14 1 0 -0.088897 -2.775342 -1.794503 15 1 0 -1.601025 -2.187226 -0.906951 16 1 0 0.075209 -1.200666 1.997660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548175 0.000000 3 H 1.098154 2.178749 0.000000 4 H 2.156218 1.100382 2.503756 0.000000 5 H 2.178749 1.098154 3.083564 1.761479 0.000000 6 C 2.555016 1.504461 2.796562 2.137534 2.140536 7 C 3.649964 2.522636 4.041318 3.192975 2.646917 8 H 2.856039 2.208204 2.658977 2.578846 3.095084 9 H 4.533337 3.512528 4.760133 4.109384 3.731133 10 H 3.976887 2.792256 4.605307 3.495686 2.460209 11 C 1.504461 2.555016 2.140536 3.472321 2.796562 12 C 2.522636 3.649964 2.646917 4.539223 4.041318 13 H 2.208204 2.856039 3.095084 3.827354 2.658977 14 H 3.512528 4.533337 3.731133 5.494481 4.760133 15 H 2.792256 3.976887 2.460209 4.716216 4.605307 16 H 1.100382 2.156218 1.761479 2.406039 2.503756 6 7 8 9 10 6 C 0.000000 7 C 1.333080 0.000000 8 H 1.091893 2.092888 0.000000 9 H 2.118368 1.086789 2.436051 0.000000 10 H 2.117990 1.088453 3.076241 1.849367 0.000000 11 C 3.127263 3.852461 3.506507 4.640328 4.047838 12 C 3.852461 4.518295 3.942864 5.077769 4.871044 13 H 3.506507 3.942864 4.140436 4.797750 3.840257 14 H 4.640328 5.077769 4.797750 5.553531 5.317017 15 H 4.047838 4.871044 3.840257 5.317017 5.421158 16 H 3.472321 4.539223 3.827354 5.494481 4.716216 11 12 13 14 15 11 C 0.000000 12 C 1.333080 0.000000 13 H 1.091893 2.092888 0.000000 14 H 2.118368 1.086789 2.436051 0.000000 15 H 2.117990 1.088453 3.076241 1.849367 0.000000 16 H 2.137534 3.192975 2.578846 4.109384 3.495686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251839 -0.731976 1.057651 2 6 0 0.251839 0.731976 1.057651 3 1 0 -1.349852 -0.744977 1.069500 4 1 0 -0.076248 1.200601 1.997646 5 1 0 1.349852 0.744977 1.069500 6 6 0 -0.251839 1.543218 -0.104932 7 6 0 0.512999 2.200132 -0.977051 8 1 0 -1.337045 1.580542 -0.219669 9 1 0 0.086495 2.775418 -1.794517 10 1 0 1.599131 2.188611 -0.906965 11 6 0 0.251839 -1.543218 -0.104932 12 6 0 -0.512999 -2.200132 -0.977051 13 1 0 1.337045 -1.580542 -0.219669 14 1 0 -0.086495 -2.775418 -1.794517 15 1 0 -1.599131 -2.188611 -0.906965 16 1 0 0.076248 -1.200601 1.997646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257808 2.0862062 1.7264180 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6379212788 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.610702750 A.U. after 2 cycles NFock= 2 Conv=0.71D-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 -0.000000011 0.000000013 -0.000000006 2 6 0.000000011 -0.000000013 -0.000000006 3 1 -0.000000026 0.000000044 0.000000000 4 1 0.000000050 0.000000005 -0.000000019 5 1 0.000000026 -0.000000044 0.000000000 6 6 0.000000040 -0.000000014 0.000000035 7 6 0.000000063 -0.000000030 0.000000021 8 1 0.000000074 0.000000049 -0.000000009 9 1 0.000000099 0.000000007 -0.000000020 10 1 0.000000097 -0.000000048 -0.000000004 11 6 -0.000000040 0.000000014 0.000000035 12 6 -0.000000063 0.000000030 0.000000021 13 1 -0.000000074 -0.000000049 -0.000000009 14 1 -0.000000099 -0.000000007 -0.000000020 15 1 -0.000000097 0.000000048 -0.000000004 16 1 -0.000000050 -0.000000005 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000099 RMS 0.000000043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000010 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00207 0.00308 0.00707 0.01647 0.01842 Eigenvalues --- 0.02973 0.02974 0.02974 0.03704 0.03942 Eigenvalues --- 0.04517 0.05304 0.05386 0.09337 0.09508 Eigenvalues --- 0.11869 0.12953 0.14699 0.15541 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.17925 0.21202 Eigenvalues --- 0.21960 0.22000 0.27544 0.31639 0.31914 Eigenvalues --- 0.33643 0.33692 0.33882 0.34191 0.34573 Eigenvalues --- 0.34595 0.34993 0.35033 0.35184 0.35186 Eigenvalues --- 0.58788 0.59586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.92542869D-14. DidBck=T Rises=F RFO-DIIS coefs: 0.63256 0.41168 -0.03933 -0.00476 -0.00015 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R2 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R5 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R8 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R9 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R10 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R11 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R12 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R13 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R14 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R15 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A1 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A2 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A3 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A4 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A5 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A6 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A7 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A8 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A9 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A10 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A11 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A12 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A13 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A14 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A15 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A16 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A17 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A20 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A21 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A22 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A23 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A24 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 D1 1.10192 0.00000 0.00000 0.00000 0.00000 1.10192 D2 3.11868 0.00000 0.00000 0.00000 0.00000 3.11867 D3 -1.01529 0.00000 0.00000 0.00000 0.00000 -1.01530 D4 -3.03205 0.00000 0.00000 0.00000 0.00000 -3.03205 D5 -1.01529 0.00000 0.00000 0.00000 0.00000 -1.01530 D6 1.13392 0.00000 0.00000 0.00000 0.00000 1.13392 D7 -0.91483 0.00000 0.00000 0.00000 0.00000 -0.91484 D8 1.10192 0.00000 0.00000 0.00000 0.00000 1.10192 D9 -3.03205 0.00000 0.00000 0.00000 0.00000 -3.03205 D10 -2.16872 0.00000 0.00000 0.00000 0.00000 -2.16872 D11 0.97376 0.00000 0.00000 0.00000 0.00000 0.97376 D12 -0.01963 0.00000 0.00000 0.00000 0.00000 -0.01963 D13 3.12286 0.00000 0.00000 0.00000 0.00000 3.12286 D14 2.01202 0.00000 0.00000 0.00000 0.00000 2.01202 D15 -1.12868 0.00000 0.00000 0.00000 0.00000 -1.12868 D16 -2.16872 0.00000 0.00000 0.00000 0.00000 -2.16872 D17 0.97376 0.00000 0.00000 0.00000 0.00000 0.97376 D18 2.01202 0.00000 0.00000 0.00000 0.00000 2.01202 D19 -1.12868 0.00000 0.00000 0.00000 0.00000 -1.12868 D20 -0.01963 0.00000 0.00000 0.00000 0.00000 -0.01963 D21 3.12286 0.00000 0.00000 0.00000 0.00000 3.12286 D22 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D23 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D26 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D27 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D28 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D29 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.434635D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5045 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1004 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1004 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,6) 1.5045 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3331 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0919 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0868 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3331 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0919 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6632 -DE/DX = 0.0 ! ! A2 A(2,1,11) 113.6388 -DE/DX = 0.0 ! ! A3 A(2,1,16) 107.8006 -DE/DX = 0.0 ! ! A4 A(3,1,11) 109.676 -DE/DX = 0.0 ! ! A5 A(3,1,16) 106.4907 -DE/DX = 0.0 ! ! A6 A(11,1,16) 109.3089 -DE/DX = 0.0 ! ! A7 A(1,2,4) 107.8006 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.6632 -DE/DX = 0.0 ! ! A9 A(1,2,6) 113.6388 -DE/DX = 0.0 ! ! A10 A(4,2,5) 106.4907 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.3089 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.676 -DE/DX = 0.0 ! ! A13 A(2,6,7) 125.3932 -DE/DX = 0.0 ! ! A14 A(2,6,8) 115.6183 -DE/DX = 0.0 ! ! A15 A(7,6,8) 118.9885 -DE/DX = 0.0 ! ! A16 A(6,7,9) 121.8556 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.6799 -DE/DX = 0.0 ! ! A18 A(9,7,10) 116.4645 -DE/DX = 0.0 ! ! A19 A(1,11,12) 125.3932 -DE/DX = 0.0 ! ! A20 A(1,11,13) 115.6183 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.9885 -DE/DX = 0.0 ! ! A22 A(11,12,14) 121.8556 -DE/DX = 0.0 ! ! A23 A(11,12,15) 121.6799 -DE/DX = 0.0 ! ! A24 A(14,12,15) 116.4645 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 63.1354 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 178.6869 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -58.1721 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -173.7236 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -58.1721 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 64.9689 -DE/DX = 0.0 ! ! D7 D(16,1,2,4) -52.4161 -DE/DX = 0.0 ! ! D8 D(16,1,2,5) 63.1354 -DE/DX = 0.0 ! ! D9 D(16,1,2,6) -173.7236 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -124.2587 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 55.7925 -DE/DX = 0.0 ! ! D12 D(3,1,11,12) -1.1247 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) 178.9265 -DE/DX = 0.0 ! ! D14 D(16,1,11,12) 115.2804 -DE/DX = 0.0 ! ! D15 D(16,1,11,13) -64.6684 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -124.2587 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 55.7925 -DE/DX = 0.0 ! ! D18 D(4,2,6,7) 115.2804 -DE/DX = 0.0 ! ! D19 D(4,2,6,8) -64.6684 -DE/DX = 0.0 ! ! D20 D(5,2,6,7) -1.1247 -DE/DX = 0.0 ! ! D21 D(5,2,6,8) 178.9265 -DE/DX = 0.0 ! ! D22 D(2,6,7,9) -179.6003 -DE/DX = 0.0 ! ! D23 D(2,6,7,10) 0.3666 -DE/DX = 0.0 ! ! D24 D(8,6,7,9) 0.3469 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) -179.6862 -DE/DX = 0.0 ! ! D26 D(1,11,12,14) -179.6003 -DE/DX = 0.0 ! ! D27 D(1,11,12,15) 0.3666 -DE/DX = 0.0 ! ! D28 D(13,11,12,14) 0.3469 -DE/DX = 0.0 ! ! D29 D(13,11,12,15) -179.6862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252473 -0.731758 1.057665 2 6 0 0.252473 0.731758 1.057665 3 1 0 -1.350497 -0.743809 1.069514 4 1 0 -0.075209 1.200666 1.997660 5 1 0 1.350497 0.743809 1.069514 6 6 0 -0.250504 1.543435 -0.104918 7 6 0 0.514902 2.199687 -0.977036 8 1 0 -1.335677 1.581698 -0.219655 9 1 0 0.088897 2.775342 -1.794503 10 1 0 1.601025 2.187226 -0.906951 11 6 0 0.250504 -1.543435 -0.104918 12 6 0 -0.514902 -2.199687 -0.977036 13 1 0 1.335677 -1.581698 -0.219655 14 1 0 -0.088897 -2.775342 -1.794503 15 1 0 -1.601025 -2.187226 -0.906951 16 1 0 0.075209 -1.200666 1.997660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548175 0.000000 3 H 1.098154 2.178749 0.000000 4 H 2.156218 1.100382 2.503756 0.000000 5 H 2.178749 1.098154 3.083564 1.761479 0.000000 6 C 2.555016 1.504461 2.796562 2.137534 2.140536 7 C 3.649964 2.522636 4.041318 3.192975 2.646917 8 H 2.856039 2.208204 2.658977 2.578846 3.095084 9 H 4.533337 3.512528 4.760133 4.109384 3.731133 10 H 3.976887 2.792256 4.605307 3.495686 2.460209 11 C 1.504461 2.555016 2.140536 3.472321 2.796562 12 C 2.522636 3.649964 2.646917 4.539223 4.041318 13 H 2.208204 2.856039 3.095084 3.827354 2.658977 14 H 3.512528 4.533337 3.731133 5.494481 4.760133 15 H 2.792256 3.976887 2.460209 4.716216 4.605307 16 H 1.100382 2.156218 1.761479 2.406039 2.503756 6 7 8 9 10 6 C 0.000000 7 C 1.333080 0.000000 8 H 1.091893 2.092888 0.000000 9 H 2.118368 1.086789 2.436051 0.000000 10 H 2.117990 1.088453 3.076241 1.849367 0.000000 11 C 3.127263 3.852461 3.506507 4.640328 4.047838 12 C 3.852461 4.518295 3.942864 5.077769 4.871044 13 H 3.506507 3.942864 4.140436 4.797750 3.840257 14 H 4.640328 5.077769 4.797750 5.553531 5.317017 15 H 4.047838 4.871044 3.840257 5.317017 5.421158 16 H 3.472321 4.539223 3.827354 5.494481 4.716216 11 12 13 14 15 11 C 0.000000 12 C 1.333080 0.000000 13 H 1.091893 2.092888 0.000000 14 H 2.118368 1.086789 2.436051 0.000000 15 H 2.117990 1.088453 3.076241 1.849367 0.000000 16 H 2.137534 3.192975 2.578846 4.109384 3.495686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251839 -0.731976 1.057651 2 6 0 0.251839 0.731976 1.057651 3 1 0 -1.349852 -0.744977 1.069500 4 1 0 -0.076248 1.200601 1.997646 5 1 0 1.349852 0.744977 1.069500 6 6 0 -0.251839 1.543218 -0.104932 7 6 0 0.512999 2.200132 -0.977051 8 1 0 -1.337045 1.580542 -0.219669 9 1 0 0.086495 2.775418 -1.794517 10 1 0 1.599131 2.188611 -0.906965 11 6 0 0.251839 -1.543218 -0.104932 12 6 0 -0.512999 -2.200132 -0.977051 13 1 0 1.337045 -1.580542 -0.219669 14 1 0 -0.086495 -2.775418 -1.794517 15 1 0 -1.599131 -2.188611 -0.906965 16 1 0 0.076248 -1.200601 1.997646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257808 2.0862062 1.7264180 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18451 -10.18450 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76347 -0.70967 -0.62942 Alpha occ. eigenvalues -- -0.55324 -0.54874 -0.46608 -0.45443 -0.42902 Alpha occ. eigenvalues -- -0.42860 -0.39370 -0.36681 -0.35615 -0.33407 Alpha occ. eigenvalues -- -0.32992 -0.25125 -0.24811 Alpha virt. eigenvalues -- 0.02488 0.02687 0.11237 0.11333 0.12985 Alpha virt. eigenvalues -- 0.14317 0.15284 0.17490 0.17980 0.18980 Alpha virt. eigenvalues -- 0.19558 0.19994 0.23966 0.29273 0.31376 Alpha virt. eigenvalues -- 0.36531 0.38772 0.48947 0.49549 0.51485 Alpha virt. eigenvalues -- 0.53734 0.53895 0.58333 0.62160 0.63042 Alpha virt. eigenvalues -- 0.65141 0.66094 0.68130 0.68242 0.71041 Alpha virt. eigenvalues -- 0.75280 0.77500 0.80875 0.85474 0.85724 Alpha virt. eigenvalues -- 0.85975 0.87873 0.89509 0.91410 0.92695 Alpha virt. eigenvalues -- 0.93918 0.95241 0.98145 0.98451 1.10936 Alpha virt. eigenvalues -- 1.12512 1.16422 1.24001 1.33582 1.34258 Alpha virt. eigenvalues -- 1.38521 1.48502 1.49229 1.61328 1.62607 Alpha virt. eigenvalues -- 1.66848 1.71054 1.75788 1.86738 1.88737 Alpha virt. eigenvalues -- 1.89326 1.95109 1.98670 1.98685 2.02344 Alpha virt. eigenvalues -- 2.12202 2.16631 2.20094 2.22305 2.25633 Alpha virt. eigenvalues -- 2.32550 2.36191 2.44871 2.46312 2.50952 Alpha virt. eigenvalues -- 2.59540 2.60954 2.76738 2.80209 2.87484 Alpha virt. eigenvalues -- 2.89971 4.08546 4.14662 4.18872 4.35808 Alpha virt. eigenvalues -- 4.38745 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065672 0.338093 0.367778 -0.037182 -0.037227 -0.046716 2 C 0.338093 5.065672 -0.037227 0.361447 0.367778 0.398226 3 H 0.367778 -0.037227 0.598436 -0.002651 0.005248 -0.005608 4 H -0.037182 0.361447 -0.002651 0.603560 -0.034719 -0.035533 5 H -0.037227 0.367778 0.005248 -0.034719 0.598436 -0.039809 6 C -0.046716 0.398226 -0.005608 -0.035533 -0.039809 4.751779 7 C -0.000634 -0.032957 0.000155 0.000281 -0.006552 0.686438 8 H -0.001752 -0.059287 0.004000 -0.001345 0.005467 0.367089 9 H -0.000135 0.005052 0.000004 -0.000210 0.000050 -0.023789 10 H 0.000213 -0.012901 0.000015 0.000180 0.007158 -0.035086 11 C 0.398226 -0.046716 -0.039809 0.004962 -0.005608 0.002750 12 C -0.032957 -0.000634 -0.006552 -0.000106 0.000155 0.001435 13 H -0.059287 -0.001752 0.005467 -0.000054 0.004000 -0.000465 14 H 0.005052 -0.000135 0.000050 0.000003 0.000004 -0.000024 15 H -0.012901 0.000213 0.007158 -0.000007 0.000015 -0.000008 16 H 0.361447 -0.037182 -0.034719 -0.003262 -0.002651 0.004962 7 8 9 10 11 12 1 C -0.000634 -0.001752 -0.000135 0.000213 0.398226 -0.032957 2 C -0.032957 -0.059287 0.005052 -0.012901 -0.046716 -0.000634 3 H 0.000155 0.004000 0.000004 0.000015 -0.039809 -0.006552 4 H 0.000281 -0.001345 -0.000210 0.000180 0.004962 -0.000106 5 H -0.006552 0.005467 0.000050 0.007158 -0.005608 0.000155 6 C 0.686438 0.367089 -0.023789 -0.035086 0.002750 0.001435 7 C 5.006085 -0.046709 0.364659 0.368448 0.001435 -0.000159 8 H -0.046709 0.613469 -0.008364 0.006194 -0.000465 0.000219 9 H 0.364659 -0.008364 0.569669 -0.044171 -0.000024 0.000010 10 H 0.368448 0.006194 -0.044171 0.577615 -0.000008 0.000006 11 C 0.001435 -0.000465 -0.000024 -0.000008 4.751779 0.686438 12 C -0.000159 0.000219 0.000010 0.000006 0.686438 5.006085 13 H 0.000219 0.000040 0.000001 0.000017 0.367089 -0.046709 14 H 0.000010 0.000001 0.000000 0.000000 -0.023789 0.364659 15 H 0.000006 0.000017 0.000000 0.000000 -0.035086 0.368448 16 H -0.000106 -0.000054 0.000003 -0.000007 -0.035533 0.000281 13 14 15 16 1 C -0.059287 0.005052 -0.012901 0.361447 2 C -0.001752 -0.000135 0.000213 -0.037182 3 H 0.005467 0.000050 0.007158 -0.034719 4 H -0.000054 0.000003 -0.000007 -0.003262 5 H 0.004000 0.000004 0.000015 -0.002651 6 C -0.000465 -0.000024 -0.000008 0.004962 7 C 0.000219 0.000010 0.000006 -0.000106 8 H 0.000040 0.000001 0.000017 -0.000054 9 H 0.000001 0.000000 0.000000 0.000003 10 H 0.000017 0.000000 0.000000 -0.000007 11 C 0.367089 -0.023789 -0.035086 -0.035533 12 C -0.046709 0.364659 0.368448 0.000281 13 H 0.613469 -0.008364 0.006194 -0.001345 14 H -0.008364 0.569669 -0.044171 -0.000210 15 H 0.006194 -0.044171 0.577615 0.000180 16 H -0.001345 -0.000210 0.000180 0.603560 Mulliken charges: 1 1 C -0.307690 2 C -0.307690 3 H 0.138257 4 H 0.144637 5 H 0.138257 6 C -0.025643 7 C -0.340618 8 H 0.121481 9 H 0.137245 10 H 0.132330 11 C -0.025643 12 C -0.340618 13 H 0.121481 14 H 0.137245 15 H 0.132330 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024795 2 C -0.024795 6 C 0.095838 7 C -0.071043 11 C 0.095838 12 C -0.071043 Electronic spatial extent (au): = 754.5046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4394 Tot= 0.4394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8756 YY= -40.4206 ZZ= -37.5882 XY= -0.3052 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0858 YY= -2.4591 ZZ= 0.3732 XY= -0.3052 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6965 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6137 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9712 XYZ= -0.3864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6865 YYYY= -712.9065 ZZZZ= -247.2314 XXXY= -37.0600 XXXZ= 0.0000 YYYX= -44.0845 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.0455 XXZZ= -62.2937 YYZZ= -139.1640 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.4452 N-N= 2.166379212788D+02 E-N=-9.753061516749D+02 KE= 2.322192542300D+02 Symmetry A KE= 1.172015440518D+02 Symmetry B KE= 1.150177101782D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H10|KWL11|12-Mar -2014|0||# freq b3lyp/6-31g(d) geom=connectivity opt=vtight, int=ultra fine||Frequency Analysis of hexadiene (Gauch 4)||0,1|C,-0.2524725222,- 0.7317577495,1.0576646171|C,0.2524725222,0.7317577495,1.0576646171|H,- 1.3504965327,-0.7438086897,1.0695140353|H,-0.0752089634,1.2006662022,1 .9976596733|H,1.3504965327,0.7438086897,1.0695140353|C,-0.2505035222,1 .5434349853,-0.1049184289|C,0.5149024984,2.1996869029,-0.9770364668|H, -1.335677075,1.5816984257,-0.2196548794|H,0.088897366,2.7753420456,-1. 7945030248|H,1.6010247997,2.1872261291,-0.9069505258|C,0.2505035222,-1 .5434349853,-0.1049184289|C,-0.5149024984,-2.1996869029,-0.9770364668| H,1.335677075,-1.5816984257,-0.2196548794|H,-0.088897366,-2.7753420456 ,-1.7945030248|H,-1.6010247997,-2.1872261291,-0.9069505258|H,0.0752089 634,-1.2006662022,1.9976596733||Version=EM64W-G09RevD.01|State=1-A|HF= -234.6107028|RMSD=7.097e-009|RMSF=4.288e-008|Dipole=0.,0.,0.1728555|Qu adrupole=1.5503805,-1.8278706,0.2774901,-0.2298615,0.,0.|PG=C02 [X(C6H 10)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 22:21:18 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4).chk" ----------------------------------------- Frequency Analysis of hexadiene (Gauch 4) ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2524725222,-0.7317577495,1.0576646171 C,0,0.2524725222,0.7317577495,1.0576646171 H,0,-1.3504965327,-0.7438086897,1.0695140353 H,0,-0.0752089634,1.2006662022,1.9976596733 H,0,1.3504965327,0.7438086897,1.0695140353 C,0,-0.2505035222,1.5434349853,-0.1049184289 C,0,0.5149024984,2.1996869029,-0.9770364668 H,0,-1.335677075,1.5816984257,-0.2196548794 H,0,0.088897366,2.7753420456,-1.7945030248 H,0,1.6010247997,2.1872261291,-0.9069505258 C,0,0.2505035222,-1.5434349853,-0.1049184289 C,0,-0.5149024984,-2.1996869029,-0.9770364668 H,0,1.335677075,-1.5816984257,-0.2196548794 H,0,-0.088897366,-2.7753420456,-1.7945030248 H,0,-1.6010247997,-2.1872261291,-0.9069505258 H,0,0.0752089634,-1.2006662022,1.9976596733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5045 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1004 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1004 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.5045 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3331 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3331 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.6632 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 113.6388 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 107.8006 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 109.676 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 106.4907 calculate D2E/DX2 analytically ! ! A6 A(11,1,16) 109.3089 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 107.8006 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.6632 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 113.6388 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 106.4907 calculate D2E/DX2 analytically ! ! A11 A(4,2,6) 109.3089 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 109.676 calculate D2E/DX2 analytically ! ! A13 A(2,6,7) 125.3932 calculate D2E/DX2 analytically ! ! A14 A(2,6,8) 115.6183 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 118.9885 calculate D2E/DX2 analytically ! ! A16 A(6,7,9) 121.8556 calculate D2E/DX2 analytically ! ! A17 A(6,7,10) 121.6799 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 116.4645 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 125.3932 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 115.6183 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 118.9885 calculate D2E/DX2 analytically ! ! A22 A(11,12,14) 121.8556 calculate D2E/DX2 analytically ! ! A23 A(11,12,15) 121.6799 calculate D2E/DX2 analytically ! ! A24 A(14,12,15) 116.4645 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 63.1354 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 178.6869 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,6) -58.1721 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,4) -173.7236 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) -58.1721 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) 64.9689 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,4) -52.4161 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,5) 63.1354 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,6) -173.7236 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -124.2587 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 55.7925 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,12) -1.1247 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,13) 178.9265 calculate D2E/DX2 analytically ! ! D14 D(16,1,11,12) 115.2804 calculate D2E/DX2 analytically ! ! D15 D(16,1,11,13) -64.6684 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -124.2587 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 55.7925 calculate D2E/DX2 analytically ! ! D18 D(4,2,6,7) 115.2804 calculate D2E/DX2 analytically ! ! D19 D(4,2,6,8) -64.6684 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,7) -1.1247 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,8) 178.9265 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,9) -179.6003 calculate D2E/DX2 analytically ! ! D23 D(2,6,7,10) 0.3666 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,9) 0.3469 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,10) -179.6862 calculate D2E/DX2 analytically ! ! D26 D(1,11,12,14) -179.6003 calculate D2E/DX2 analytically ! ! D27 D(1,11,12,15) 0.3666 calculate D2E/DX2 analytically ! ! D28 D(13,11,12,14) 0.3469 calculate D2E/DX2 analytically ! ! D29 D(13,11,12,15) -179.6862 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252473 -0.731758 1.057665 2 6 0 0.252473 0.731758 1.057665 3 1 0 -1.350497 -0.743809 1.069514 4 1 0 -0.075209 1.200666 1.997660 5 1 0 1.350497 0.743809 1.069514 6 6 0 -0.250504 1.543435 -0.104918 7 6 0 0.514902 2.199687 -0.977036 8 1 0 -1.335677 1.581698 -0.219655 9 1 0 0.088897 2.775342 -1.794503 10 1 0 1.601025 2.187226 -0.906951 11 6 0 0.250504 -1.543435 -0.104918 12 6 0 -0.514902 -2.199687 -0.977036 13 1 0 1.335677 -1.581698 -0.219655 14 1 0 -0.088897 -2.775342 -1.794503 15 1 0 -1.601025 -2.187226 -0.906951 16 1 0 0.075209 -1.200666 1.997660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548175 0.000000 3 H 1.098154 2.178749 0.000000 4 H 2.156218 1.100382 2.503756 0.000000 5 H 2.178749 1.098154 3.083564 1.761479 0.000000 6 C 2.555016 1.504461 2.796562 2.137534 2.140536 7 C 3.649964 2.522636 4.041318 3.192975 2.646917 8 H 2.856039 2.208204 2.658977 2.578846 3.095084 9 H 4.533337 3.512528 4.760133 4.109384 3.731133 10 H 3.976887 2.792256 4.605307 3.495686 2.460209 11 C 1.504461 2.555016 2.140536 3.472321 2.796562 12 C 2.522636 3.649964 2.646917 4.539223 4.041318 13 H 2.208204 2.856039 3.095084 3.827354 2.658977 14 H 3.512528 4.533337 3.731133 5.494481 4.760133 15 H 2.792256 3.976887 2.460209 4.716216 4.605307 16 H 1.100382 2.156218 1.761479 2.406039 2.503756 6 7 8 9 10 6 C 0.000000 7 C 1.333080 0.000000 8 H 1.091893 2.092888 0.000000 9 H 2.118368 1.086789 2.436051 0.000000 10 H 2.117990 1.088453 3.076241 1.849367 0.000000 11 C 3.127263 3.852461 3.506507 4.640328 4.047838 12 C 3.852461 4.518295 3.942864 5.077769 4.871044 13 H 3.506507 3.942864 4.140436 4.797750 3.840257 14 H 4.640328 5.077769 4.797750 5.553531 5.317017 15 H 4.047838 4.871044 3.840257 5.317017 5.421158 16 H 3.472321 4.539223 3.827354 5.494481 4.716216 11 12 13 14 15 11 C 0.000000 12 C 1.333080 0.000000 13 H 1.091893 2.092888 0.000000 14 H 2.118368 1.086789 2.436051 0.000000 15 H 2.117990 1.088453 3.076241 1.849367 0.000000 16 H 2.137534 3.192975 2.578846 4.109384 3.495686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251839 -0.731976 1.057651 2 6 0 0.251839 0.731976 1.057651 3 1 0 -1.349852 -0.744977 1.069500 4 1 0 -0.076248 1.200601 1.997646 5 1 0 1.349852 0.744977 1.069500 6 6 0 -0.251839 1.543218 -0.104932 7 6 0 0.512999 2.200132 -0.977051 8 1 0 -1.337045 1.580542 -0.219669 9 1 0 0.086495 2.775418 -1.794517 10 1 0 1.599131 2.188611 -0.906965 11 6 0 0.251839 -1.543218 -0.104932 12 6 0 -0.512999 -2.200132 -0.977051 13 1 0 1.337045 -1.580542 -0.219669 14 1 0 -0.086495 -2.775418 -1.794517 15 1 0 -1.599131 -2.188611 -0.906965 16 1 0 0.076248 -1.200601 1.997646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257808 2.0862062 1.7264180 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6379212788 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Frequency\Frequency analysis of hexadiene (Gauch 4).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -234.610702750 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27979634. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 5.38D+01 4.12D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 8.41D+00 8.68D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.22D-01 7.17D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.39D-03 6.69D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.84D-06 3.01D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.53D-09 8.41D-06. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 5.28D-12 2.92D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 5.80D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 163 with 27 vectors. Isotropic polarizability for W= 0.000000 61.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18451 -10.18450 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76347 -0.70967 -0.62942 Alpha occ. eigenvalues -- -0.55324 -0.54874 -0.46608 -0.45443 -0.42902 Alpha occ. eigenvalues -- -0.42860 -0.39370 -0.36681 -0.35615 -0.33407 Alpha occ. eigenvalues -- -0.32992 -0.25125 -0.24811 Alpha virt. eigenvalues -- 0.02488 0.02687 0.11237 0.11333 0.12985 Alpha virt. eigenvalues -- 0.14317 0.15284 0.17490 0.17980 0.18980 Alpha virt. eigenvalues -- 0.19558 0.19994 0.23966 0.29273 0.31376 Alpha virt. eigenvalues -- 0.36531 0.38772 0.48947 0.49549 0.51485 Alpha virt. eigenvalues -- 0.53734 0.53895 0.58333 0.62160 0.63042 Alpha virt. eigenvalues -- 0.65141 0.66094 0.68130 0.68242 0.71041 Alpha virt. eigenvalues -- 0.75280 0.77500 0.80875 0.85474 0.85724 Alpha virt. eigenvalues -- 0.85975 0.87873 0.89509 0.91410 0.92695 Alpha virt. eigenvalues -- 0.93918 0.95241 0.98145 0.98451 1.10936 Alpha virt. eigenvalues -- 1.12512 1.16422 1.24001 1.33582 1.34258 Alpha virt. eigenvalues -- 1.38521 1.48502 1.49229 1.61328 1.62607 Alpha virt. eigenvalues -- 1.66848 1.71054 1.75788 1.86738 1.88737 Alpha virt. eigenvalues -- 1.89326 1.95109 1.98670 1.98685 2.02344 Alpha virt. eigenvalues -- 2.12202 2.16631 2.20093 2.22305 2.25633 Alpha virt. eigenvalues -- 2.32550 2.36191 2.44871 2.46312 2.50952 Alpha virt. eigenvalues -- 2.59540 2.60954 2.76738 2.80209 2.87484 Alpha virt. eigenvalues -- 2.89971 4.08546 4.14662 4.18872 4.35808 Alpha virt. eigenvalues -- 4.38745 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065673 0.338093 0.367778 -0.037182 -0.037227 -0.046716 2 C 0.338093 5.065673 -0.037227 0.361447 0.367778 0.398226 3 H 0.367778 -0.037227 0.598436 -0.002651 0.005248 -0.005608 4 H -0.037182 0.361447 -0.002651 0.603560 -0.034719 -0.035533 5 H -0.037227 0.367778 0.005248 -0.034719 0.598436 -0.039809 6 C -0.046716 0.398226 -0.005608 -0.035533 -0.039809 4.751781 7 C -0.000634 -0.032957 0.000154 0.000281 -0.006552 0.686438 8 H -0.001752 -0.059287 0.004000 -0.001345 0.005467 0.367089 9 H -0.000135 0.005052 0.000004 -0.000210 0.000050 -0.023789 10 H 0.000213 -0.012901 0.000015 0.000180 0.007158 -0.035086 11 C 0.398226 -0.046716 -0.039809 0.004962 -0.005608 0.002750 12 C -0.032957 -0.000634 -0.006552 -0.000106 0.000154 0.001435 13 H -0.059287 -0.001752 0.005467 -0.000054 0.004000 -0.000465 14 H 0.005052 -0.000135 0.000050 0.000003 0.000004 -0.000024 15 H -0.012901 0.000213 0.007158 -0.000007 0.000015 -0.000008 16 H 0.361447 -0.037182 -0.034719 -0.003262 -0.002651 0.004962 7 8 9 10 11 12 1 C -0.000634 -0.001752 -0.000135 0.000213 0.398226 -0.032957 2 C -0.032957 -0.059287 0.005052 -0.012901 -0.046716 -0.000634 3 H 0.000154 0.004000 0.000004 0.000015 -0.039809 -0.006552 4 H 0.000281 -0.001345 -0.000210 0.000180 0.004962 -0.000106 5 H -0.006552 0.005467 0.000050 0.007158 -0.005608 0.000154 6 C 0.686438 0.367089 -0.023789 -0.035086 0.002750 0.001435 7 C 5.006083 -0.046709 0.364660 0.368448 0.001435 -0.000159 8 H -0.046709 0.613469 -0.008364 0.006194 -0.000465 0.000219 9 H 0.364660 -0.008364 0.569669 -0.044171 -0.000024 0.000010 10 H 0.368448 0.006194 -0.044171 0.577615 -0.000008 0.000006 11 C 0.001435 -0.000465 -0.000024 -0.000008 4.751781 0.686438 12 C -0.000159 0.000219 0.000010 0.000006 0.686438 5.006083 13 H 0.000219 0.000040 0.000001 0.000017 0.367089 -0.046709 14 H 0.000010 0.000001 0.000000 0.000000 -0.023789 0.364660 15 H 0.000006 0.000017 0.000000 0.000000 -0.035086 0.368448 16 H -0.000106 -0.000054 0.000003 -0.000007 -0.035533 0.000281 13 14 15 16 1 C -0.059287 0.005052 -0.012901 0.361447 2 C -0.001752 -0.000135 0.000213 -0.037182 3 H 0.005467 0.000050 0.007158 -0.034719 4 H -0.000054 0.000003 -0.000007 -0.003262 5 H 0.004000 0.000004 0.000015 -0.002651 6 C -0.000465 -0.000024 -0.000008 0.004962 7 C 0.000219 0.000010 0.000006 -0.000106 8 H 0.000040 0.000001 0.000017 -0.000054 9 H 0.000001 0.000000 0.000000 0.000003 10 H 0.000017 0.000000 0.000000 -0.000007 11 C 0.367089 -0.023789 -0.035086 -0.035533 12 C -0.046709 0.364660 0.368448 0.000281 13 H 0.613469 -0.008364 0.006194 -0.001345 14 H -0.008364 0.569669 -0.044171 -0.000210 15 H 0.006194 -0.044171 0.577615 0.000180 16 H -0.001345 -0.000210 0.000180 0.603560 Mulliken charges: 1 1 C -0.307690 2 C -0.307690 3 H 0.138257 4 H 0.144638 5 H 0.138257 6 C -0.025644 7 C -0.340617 8 H 0.121481 9 H 0.137245 10 H 0.132329 11 C -0.025644 12 C -0.340617 13 H 0.121481 14 H 0.137245 15 H 0.132329 16 H 0.144638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024795 2 C -0.024795 6 C 0.095837 7 C -0.071042 11 C 0.095837 12 C -0.071042 APT charges: 1 1 C 0.129593 2 C 0.129593 3 H -0.041191 4 H -0.067284 5 H -0.041191 6 C 0.048642 7 C -0.093370 8 H -0.010885 9 H 0.017712 10 H 0.016782 11 C 0.048642 12 C -0.093370 13 H -0.010885 14 H 0.017712 15 H 0.016782 16 H -0.067284 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021118 2 C 0.021118 6 C 0.037757 7 C -0.058875 11 C 0.037757 12 C -0.058875 Electronic spatial extent (au): = 754.5046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4393 Tot= 0.4393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8756 YY= -40.4205 ZZ= -37.5882 XY= -0.3052 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0858 YY= -2.4591 ZZ= 0.3732 XY= -0.3052 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6965 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6137 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9713 XYZ= -0.3865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6864 YYYY= -712.9063 ZZZZ= -247.2314 XXXY= -37.0600 XXXZ= 0.0000 YYYX= -44.0844 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.0455 XXZZ= -62.2937 YYZZ= -139.1639 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.4452 N-N= 2.166379212788D+02 E-N=-9.753061574800D+02 KE= 2.322192549540D+02 Symmetry A KE= 1.172015444608D+02 Symmetry B KE= 1.150177104932D+02 Exact polarizability: 60.269 8.147 60.291 0.000 0.000 63.750 Approx polarizability: 91.740 13.984 73.773 0.000 0.000 92.244 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8305 -0.0010 -0.0006 -0.0003 3.9521 5.0823 Low frequencies --- 65.6750 101.7133 108.1475 Diagonal vibrational polarizability: 0.6122487 3.4484652 1.9319091 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 65.6744 101.7096 108.1475 Red. masses -- 2.6797 2.2049 2.0293 Frc consts -- 0.0068 0.0134 0.0140 IR Inten -- 0.0204 0.0304 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 0.03 -0.03 0.07 -0.09 0.03 -0.07 2 6 -0.01 0.00 -0.05 0.03 -0.03 -0.07 0.09 -0.03 -0.07 3 1 0.02 -0.03 0.00 0.03 -0.01 0.07 -0.10 0.17 -0.22 4 1 -0.07 0.00 -0.07 0.03 0.05 -0.10 0.28 -0.04 0.01 5 1 -0.02 0.03 0.00 0.03 -0.01 -0.07 0.10 -0.17 -0.22 6 6 0.03 0.00 -0.07 0.01 -0.12 -0.12 0.01 0.12 0.07 7 6 0.06 0.22 0.12 -0.03 0.13 0.03 -0.06 0.10 -0.01 8 1 0.04 -0.17 -0.24 0.01 -0.38 -0.28 0.00 0.28 0.27 9 1 0.09 0.23 0.11 -0.06 0.08 0.01 -0.13 0.22 0.12 10 1 0.05 0.40 0.29 -0.04 0.40 0.19 -0.05 -0.05 -0.21 11 6 -0.03 0.00 -0.07 0.01 -0.12 0.12 -0.01 -0.12 0.07 12 6 -0.06 -0.22 0.12 -0.03 0.13 -0.03 0.06 -0.10 -0.01 13 1 -0.04 0.17 -0.24 0.01 -0.38 0.28 0.00 -0.28 0.27 14 1 -0.09 -0.23 0.11 -0.06 0.08 -0.01 0.13 -0.22 0.12 15 1 -0.05 -0.40 0.29 -0.04 0.40 -0.19 0.05 0.05 -0.21 16 1 0.07 0.00 -0.07 0.03 0.05 0.10 -0.28 0.04 0.01 4 5 6 A B A Frequencies -- 264.2920 345.7941 422.8915 Red. masses -- 2.1301 1.7068 2.1038 Frc consts -- 0.0877 0.1202 0.2217 IR Inten -- 0.1309 1.9538 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.03 0.02 0.07 -0.13 0.03 -0.04 0.10 2 6 0.13 -0.05 0.03 0.02 0.07 0.13 -0.03 0.04 0.10 3 1 -0.13 0.23 -0.07 0.02 0.17 -0.33 0.04 -0.11 0.37 4 1 0.28 0.06 0.03 -0.22 -0.04 0.10 -0.29 0.02 0.02 5 1 0.13 -0.23 -0.07 0.02 0.17 0.33 -0.04 0.11 0.37 6 6 0.08 -0.14 0.00 0.06 -0.03 0.06 0.12 0.06 0.01 7 6 -0.06 0.00 -0.02 -0.05 -0.02 -0.02 -0.01 0.08 -0.11 8 1 0.08 -0.38 -0.04 0.06 -0.28 -0.05 0.12 0.06 0.02 9 1 -0.21 -0.14 -0.04 -0.16 -0.28 -0.14 -0.23 -0.02 -0.07 10 1 -0.06 0.27 -0.03 -0.05 0.25 0.02 0.00 0.22 -0.31 11 6 -0.08 0.14 0.00 0.06 -0.03 -0.06 -0.12 -0.06 0.01 12 6 0.06 0.00 -0.02 -0.05 -0.02 0.02 0.01 -0.08 -0.11 13 1 -0.08 0.38 -0.04 0.06 -0.28 0.05 -0.12 -0.06 0.02 14 1 0.21 0.14 -0.04 -0.16 -0.28 0.14 0.23 0.02 -0.07 15 1 0.06 -0.27 -0.03 -0.05 0.25 -0.02 0.00 -0.22 -0.31 16 1 -0.28 -0.06 0.03 -0.22 -0.04 -0.10 0.29 -0.02 0.02 7 8 9 B A B Frequencies -- 437.8608 623.9334 663.5671 Red. masses -- 1.9869 1.4741 1.4003 Frc consts -- 0.2244 0.3381 0.3633 IR Inten -- 0.0639 5.8603 9.0017 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 0.01 0.02 0.04 -0.01 -0.05 -0.06 0.00 2 6 0.06 0.11 -0.01 -0.02 -0.04 -0.01 -0.05 -0.06 0.00 3 1 0.07 0.14 0.23 0.02 -0.01 0.13 -0.04 -0.28 0.22 4 1 0.23 0.07 0.06 -0.15 0.07 -0.11 0.25 -0.08 0.12 5 1 0.07 0.14 -0.23 -0.02 0.01 0.13 -0.04 -0.28 -0.22 6 6 -0.11 -0.01 0.02 0.03 -0.12 -0.05 0.01 0.09 0.04 7 6 0.02 -0.08 0.09 -0.01 0.00 0.03 0.02 0.01 -0.04 8 1 -0.10 -0.18 -0.10 0.01 0.16 0.18 0.03 -0.09 -0.18 9 1 0.23 -0.20 -0.10 -0.07 0.38 0.33 -0.03 -0.30 -0.24 10 1 0.00 -0.06 0.39 0.00 -0.25 -0.21 0.01 0.27 0.06 11 6 -0.11 -0.01 -0.02 -0.03 0.12 -0.05 0.01 0.09 -0.04 12 6 0.02 -0.08 -0.09 0.01 0.00 0.03 0.02 0.01 0.04 13 1 -0.10 -0.18 0.10 -0.01 -0.16 0.18 0.03 -0.09 0.18 14 1 0.23 -0.20 0.10 0.07 -0.38 0.33 -0.03 -0.30 0.24 15 1 0.00 -0.06 -0.39 0.00 0.25 -0.21 0.01 0.27 -0.06 16 1 0.23 0.07 -0.06 0.15 -0.07 -0.11 0.25 -0.08 -0.12 10 11 12 A B B Frequencies -- 834.0128 878.8198 936.6517 Red. masses -- 2.2810 1.7598 1.3426 Frc consts -- 0.9348 0.8008 0.6940 IR Inten -- 0.0853 1.0576 52.4260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.17 0.08 -0.10 0.00 0.00 0.00 0.02 2 6 0.03 0.09 0.17 0.08 -0.10 0.00 0.00 0.00 -0.02 3 1 -0.04 0.01 -0.16 0.07 0.18 -0.25 0.00 0.01 0.00 4 1 0.36 0.35 0.15 -0.25 -0.28 -0.02 -0.02 0.03 -0.03 5 1 0.04 -0.01 -0.16 0.07 0.18 0.25 0.00 0.01 0.00 6 6 -0.06 0.00 -0.10 -0.07 0.08 -0.03 0.01 -0.03 -0.01 7 6 0.01 0.05 -0.06 -0.02 0.04 -0.06 0.00 0.09 0.08 8 1 -0.07 0.11 -0.06 -0.08 -0.04 0.01 0.00 0.01 0.01 9 1 0.20 0.25 -0.02 0.31 0.01 -0.25 -0.01 -0.42 -0.28 10 1 0.00 -0.13 0.03 -0.03 -0.11 0.22 0.02 -0.37 -0.29 11 6 0.06 0.00 -0.10 -0.07 0.08 0.03 0.01 -0.03 0.01 12 6 -0.01 -0.05 -0.06 -0.02 0.04 0.06 0.00 0.09 -0.08 13 1 0.07 -0.11 -0.06 -0.08 -0.04 -0.01 0.00 0.01 -0.01 14 1 -0.20 -0.25 -0.02 0.31 0.01 0.25 -0.01 -0.42 0.28 15 1 0.00 0.13 0.03 -0.03 -0.11 -0.22 0.02 -0.37 0.29 16 1 -0.36 -0.35 0.15 -0.25 -0.28 0.02 -0.02 0.03 0.03 13 14 15 A A B Frequencies -- 938.0052 949.8428 992.8657 Red. masses -- 1.3514 1.2885 1.8936 Frc consts -- 0.7006 0.6849 1.0998 IR Inten -- 21.4446 3.7933 1.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.09 0.00 0.01 0.01 -0.03 0.17 2 6 -0.01 0.00 0.00 -0.09 0.00 0.01 0.01 -0.03 -0.17 3 1 0.01 0.00 -0.03 0.09 0.00 -0.32 0.00 0.26 -0.06 4 1 0.02 -0.01 0.02 0.20 0.03 0.10 -0.29 0.06 -0.30 5 1 -0.01 0.00 -0.03 -0.09 0.00 -0.32 0.00 0.26 0.06 6 6 0.00 0.03 0.02 0.00 -0.02 0.00 0.02 0.04 0.07 7 6 0.01 -0.10 -0.07 0.04 -0.01 0.04 0.02 -0.05 0.04 8 1 0.01 0.00 -0.03 0.03 0.16 -0.23 0.02 0.10 0.06 9 1 -0.05 0.39 0.31 -0.30 -0.14 0.13 -0.21 -0.26 0.02 10 1 -0.01 0.41 0.25 0.07 0.15 -0.31 0.02 0.29 0.04 11 6 0.00 -0.03 0.02 0.00 0.02 0.00 0.02 0.04 -0.07 12 6 -0.01 0.10 -0.07 -0.04 0.01 0.04 0.02 -0.05 -0.04 13 1 -0.01 0.00 -0.03 -0.03 -0.16 -0.23 0.02 0.10 -0.06 14 1 0.05 -0.39 0.31 0.30 0.14 0.13 -0.21 -0.26 -0.02 15 1 0.01 -0.41 0.25 -0.07 -0.15 -0.31 0.02 0.29 -0.04 16 1 -0.02 0.01 0.02 -0.20 -0.03 0.10 -0.29 0.06 0.30 16 17 18 A B A Frequencies -- 1033.0500 1033.2985 1043.4512 Red. masses -- 1.4756 1.1256 1.6498 Frc consts -- 0.9278 0.7081 1.0583 IR Inten -- 5.0336 9.0326 0.6876 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.04 0.01 -0.01 0.01 0.06 0.14 0.05 2 6 -0.04 -0.11 0.04 0.01 -0.01 -0.01 -0.06 -0.14 0.05 3 1 0.04 0.16 0.05 0.00 0.17 0.04 0.05 0.26 0.03 4 1 0.04 -0.21 0.12 -0.02 -0.10 0.03 0.01 -0.18 0.09 5 1 -0.04 -0.16 0.05 0.00 0.17 -0.04 -0.05 -0.26 0.03 6 6 -0.02 0.05 0.02 -0.02 0.05 0.03 -0.01 -0.03 -0.05 7 6 0.00 0.02 -0.03 0.02 -0.02 0.01 -0.01 0.03 -0.03 8 1 0.00 -0.37 -0.33 0.01 -0.34 -0.41 -0.03 0.41 0.21 9 1 0.09 0.21 0.05 -0.12 0.13 0.18 0.10 -0.11 -0.19 10 1 0.00 -0.26 -0.14 0.04 -0.16 -0.28 -0.02 0.21 0.20 11 6 0.02 -0.05 0.02 -0.02 0.05 -0.03 0.01 0.03 -0.05 12 6 0.00 -0.02 -0.03 0.02 -0.02 -0.01 0.01 -0.03 -0.03 13 1 0.00 0.37 -0.33 0.01 -0.34 0.41 0.03 -0.41 0.21 14 1 -0.09 -0.21 0.05 -0.12 0.13 -0.18 -0.10 0.11 -0.19 15 1 0.00 0.26 -0.14 0.04 -0.16 0.28 0.02 -0.21 0.20 16 1 -0.04 0.21 0.12 -0.02 -0.10 -0.03 -0.01 0.18 0.09 19 20 21 B A A Frequencies -- 1062.2341 1203.8326 1252.1366 Red. masses -- 1.3206 2.1102 1.1765 Frc consts -- 0.8779 1.8018 1.0868 IR Inten -- 12.3471 0.0330 0.0066 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 0.14 -0.04 -0.03 0.03 0.07 0.00 2 6 0.02 -0.02 0.05 -0.14 0.04 -0.03 -0.03 -0.07 0.00 3 1 0.02 0.26 0.11 0.14 -0.02 -0.36 0.03 0.17 0.07 4 1 0.03 -0.24 0.16 0.14 0.11 0.03 -0.03 0.59 -0.32 5 1 0.02 0.26 -0.11 -0.14 0.02 -0.36 -0.03 -0.17 0.07 6 6 -0.06 -0.02 -0.06 0.13 -0.04 0.07 -0.01 0.05 0.02 7 6 0.04 0.00 0.02 -0.05 0.03 -0.04 0.00 -0.01 0.01 8 1 -0.04 0.41 -0.12 0.10 -0.19 0.26 0.00 -0.03 -0.05 9 1 -0.18 -0.12 0.05 0.22 0.10 -0.13 -0.03 -0.06 -0.01 10 1 0.06 0.24 -0.15 -0.06 -0.16 0.22 -0.01 0.02 0.03 11 6 -0.06 -0.02 0.06 -0.13 0.04 0.07 0.01 -0.05 0.02 12 6 0.04 0.00 -0.02 0.05 -0.03 -0.04 0.00 0.01 0.01 13 1 -0.04 0.41 0.12 -0.10 0.19 0.26 0.00 0.03 -0.05 14 1 -0.18 -0.12 -0.05 -0.22 -0.10 -0.13 0.03 0.06 -0.01 15 1 0.06 0.24 0.15 0.06 0.16 0.22 0.01 -0.02 0.03 16 1 0.03 -0.24 -0.16 -0.14 -0.11 0.03 0.03 -0.59 -0.32 22 23 24 B B A Frequencies -- 1261.0550 1335.5440 1335.9188 Red. masses -- 1.3918 1.2064 1.2618 Frc consts -- 1.3040 1.2678 1.3268 IR Inten -- 2.5802 2.9970 0.1866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.01 0.02 -0.02 -0.02 0.02 0.00 0.00 2 6 -0.06 -0.01 -0.01 0.02 -0.02 0.02 -0.02 0.00 0.00 3 1 -0.06 0.49 0.37 0.03 -0.03 -0.08 0.02 0.06 0.00 4 1 0.03 -0.14 0.09 0.03 0.19 -0.09 0.02 0.01 0.02 5 1 -0.06 0.49 -0.37 0.03 -0.03 0.08 -0.02 -0.06 0.00 6 6 0.08 -0.04 0.05 0.05 0.01 0.01 -0.06 0.01 -0.01 7 6 -0.03 0.02 -0.03 -0.07 -0.01 0.02 0.08 0.01 -0.01 8 1 0.08 0.00 0.04 0.11 0.34 -0.48 -0.14 -0.36 0.49 9 1 0.16 0.08 -0.10 -0.02 -0.01 0.00 0.01 0.00 0.01 10 1 -0.04 -0.08 0.12 -0.09 -0.15 0.21 0.10 0.17 -0.24 11 6 0.08 -0.04 -0.05 0.05 0.01 -0.01 0.06 -0.01 -0.01 12 6 -0.03 0.02 0.03 -0.07 -0.01 -0.02 -0.08 -0.01 -0.01 13 1 0.08 0.00 -0.04 0.11 0.34 0.48 0.14 0.36 0.49 14 1 0.16 0.08 0.10 -0.02 -0.01 0.00 -0.01 0.00 0.01 15 1 -0.04 -0.08 -0.12 -0.09 -0.15 -0.21 -0.10 -0.17 -0.24 16 1 0.03 -0.14 -0.09 0.03 0.19 0.09 -0.02 -0.01 0.02 25 26 27 A B A Frequencies -- 1367.4093 1381.1892 1473.8402 Red. masses -- 1.3102 1.3719 1.1713 Frc consts -- 1.4433 1.5420 1.4990 IR Inten -- 1.2646 6.7516 0.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 -0.02 0.00 -0.08 -0.08 -0.01 -0.03 0.00 2 6 -0.03 0.10 -0.02 0.00 -0.08 0.08 0.01 0.03 0.00 3 1 0.03 0.63 0.18 0.00 0.22 0.09 -0.01 0.20 -0.11 4 1 0.01 -0.07 0.07 0.06 0.56 -0.22 -0.19 0.01 -0.07 5 1 -0.03 -0.63 0.18 0.00 0.22 -0.09 0.01 -0.20 -0.11 6 6 0.01 0.01 -0.03 -0.04 0.01 0.02 -0.02 -0.04 0.06 7 6 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 -0.01 0.01 8 1 0.01 -0.01 -0.01 -0.06 -0.06 0.06 0.01 0.09 -0.15 9 1 -0.13 -0.03 0.08 0.10 0.02 -0.05 0.42 0.12 -0.14 10 1 -0.02 -0.09 0.08 0.04 0.13 -0.15 0.02 0.23 -0.33 11 6 -0.01 -0.01 -0.03 -0.04 0.01 -0.02 0.02 0.04 0.06 12 6 0.01 0.01 0.02 0.02 0.01 0.01 0.02 0.01 0.01 13 1 -0.01 0.01 -0.01 -0.06 -0.06 -0.06 -0.01 -0.09 -0.15 14 1 0.13 0.03 0.08 0.10 0.02 0.05 -0.42 -0.12 -0.14 15 1 0.02 0.09 0.08 0.04 0.13 0.15 -0.02 -0.23 -0.33 16 1 -0.01 0.07 0.07 0.06 0.56 0.22 0.19 -0.01 -0.07 28 29 30 B B A Frequencies -- 1478.6348 1505.4214 1515.7630 Red. masses -- 1.2021 1.0975 1.1227 Frc consts -- 1.5485 1.4654 1.5198 IR Inten -- 1.7603 10.2744 0.1695 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.04 0.01 -0.05 0.04 0.00 -0.06 2 6 0.01 0.03 -0.02 0.04 0.01 0.05 -0.04 0.00 -0.06 3 1 0.01 -0.14 0.00 0.03 -0.20 0.46 0.03 -0.12 0.46 4 1 -0.11 -0.07 -0.02 -0.47 -0.02 -0.13 0.45 0.05 0.10 5 1 0.01 -0.14 0.00 0.03 -0.20 -0.46 -0.03 0.12 0.46 6 6 -0.02 -0.04 0.06 0.00 0.01 -0.01 0.00 -0.02 0.02 7 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 8 1 0.01 0.11 -0.17 0.00 -0.02 -0.01 0.01 0.05 -0.04 9 1 0.44 0.13 -0.15 -0.07 -0.02 0.03 0.15 0.04 -0.05 10 1 0.01 0.24 -0.34 0.00 -0.05 0.05 0.00 0.09 -0.11 11 6 -0.02 -0.04 -0.06 0.00 0.01 0.01 0.00 0.02 0.02 12 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.01 0.11 0.17 0.00 -0.02 0.01 -0.01 -0.05 -0.04 14 1 0.44 0.13 0.15 -0.07 -0.02 -0.03 -0.15 -0.04 -0.05 15 1 0.01 0.24 0.34 0.00 -0.05 -0.05 0.00 -0.09 -0.11 16 1 -0.11 -0.07 0.02 -0.47 -0.02 0.13 -0.45 -0.05 0.10 31 32 33 A B B Frequencies -- 1734.4481 1734.4834 3013.4733 Red. masses -- 4.5270 4.4774 1.0638 Frc consts -- 8.0239 7.9362 5.6919 IR Inten -- 7.1114 6.7162 14.9210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.03 0.03 -0.01 -0.02 0.04 2 6 0.01 0.02 -0.04 0.01 0.03 -0.03 -0.01 -0.02 -0.04 3 1 0.00 0.07 0.11 0.01 -0.10 -0.08 0.28 0.00 0.01 4 1 0.00 0.06 -0.06 -0.04 0.05 -0.05 -0.20 0.27 0.55 5 1 0.00 -0.07 0.11 0.01 -0.10 0.08 0.28 0.00 -0.01 6 6 -0.13 -0.16 0.22 -0.13 -0.16 0.21 0.00 0.00 0.00 7 6 0.14 0.13 -0.18 0.14 0.13 -0.18 0.00 0.00 0.00 8 1 -0.10 0.15 -0.22 -0.10 0.16 -0.23 0.00 0.00 0.00 9 1 -0.32 0.02 -0.05 -0.32 0.02 -0.05 0.00 0.00 0.00 10 1 0.14 -0.19 0.27 0.14 -0.19 0.27 -0.01 0.00 0.00 11 6 0.13 0.16 0.22 -0.13 -0.16 -0.21 0.00 0.00 0.00 12 6 -0.14 -0.13 -0.18 0.14 0.13 0.18 0.00 0.00 0.00 13 1 0.10 -0.15 -0.22 -0.10 0.16 0.23 0.00 0.00 0.00 14 1 0.32 -0.02 -0.05 -0.32 0.02 0.05 0.00 0.00 0.00 15 1 -0.14 0.19 0.27 0.14 -0.19 -0.27 -0.01 0.00 0.00 16 1 0.00 -0.06 -0.06 -0.04 0.05 0.05 -0.20 0.27 -0.55 34 35 36 A A B Frequencies -- 3024.8472 3058.0397 3073.1182 Red. masses -- 1.0630 1.0993 1.0977 Frc consts -- 5.7307 6.0572 6.1076 IR Inten -- 62.1924 5.4836 36.4452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.06 0.01 -0.02 -0.06 0.01 -0.02 2 6 -0.01 -0.02 -0.04 0.06 -0.01 -0.02 -0.06 0.01 0.02 3 1 -0.34 0.00 -0.01 0.62 0.00 -0.01 0.64 0.01 0.00 4 1 -0.19 0.26 0.52 -0.09 0.14 0.29 0.07 -0.12 -0.23 5 1 0.34 0.00 -0.01 -0.62 0.00 -0.01 0.64 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.05 0.00 0.01 -0.10 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.05 0.00 0.01 -0.10 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.19 -0.26 0.52 0.09 -0.14 0.29 0.07 -0.12 0.23 37 38 39 A B B Frequencies -- 3134.0717 3135.4662 3155.1214 Red. masses -- 1.0833 1.0839 1.0659 Frc consts -- 6.2694 6.2785 6.2515 IR Inten -- 0.0944 52.4459 8.8940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.00 0.00 -0.01 5 1 0.04 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 7 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.04 0.02 -0.03 8 1 0.67 -0.02 0.07 0.67 -0.02 0.07 0.15 0.00 0.01 9 1 -0.07 0.09 -0.12 -0.07 0.08 -0.12 0.17 -0.21 0.30 10 1 0.10 0.00 0.01 0.08 0.00 0.01 -0.55 0.01 -0.04 11 6 0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 12 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.04 0.02 0.03 13 1 -0.67 0.02 0.07 0.67 -0.02 -0.07 0.15 0.00 -0.01 14 1 0.07 -0.09 -0.12 -0.07 0.08 0.12 0.17 -0.21 -0.30 15 1 -0.10 0.00 0.01 0.08 0.00 -0.01 -0.55 0.01 0.04 16 1 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.00 0.00 0.01 40 41 42 A A B Frequencies -- 3155.4071 3233.2001 3233.4213 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2558 6.8703 6.8713 IR Inten -- 4.0757 10.3478 32.4794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.04 -0.02 0.03 -0.05 0.03 -0.04 0.05 -0.03 0.04 8 1 -0.16 0.00 -0.02 0.07 0.00 0.01 -0.08 0.00 -0.01 9 1 -0.17 0.21 -0.30 0.22 -0.30 0.42 -0.22 0.29 -0.42 10 1 0.55 -0.01 0.04 0.42 0.00 0.02 -0.43 0.00 -0.02 11 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.02 0.03 0.05 -0.03 -0.04 0.05 -0.03 -0.04 13 1 0.16 0.00 -0.02 -0.07 0.00 0.01 -0.08 0.00 0.01 14 1 0.17 -0.21 -0.30 -0.22 0.30 0.42 -0.22 0.29 0.42 15 1 -0.55 0.01 0.04 -0.42 0.00 0.02 -0.43 0.00 0.02 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 309.78529 865.082851045.36745 X 0.13377 0.00000 0.99101 Y 0.99101 0.00000 -0.13377 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27959 0.10012 0.08285 Rotational constants (GHZ): 5.82578 2.08621 1.72642 Zero-point vibrational energy 374024.1 (Joules/Mol) 89.39390 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.49 146.34 155.60 380.26 497.52 (Kelvin) 608.45 629.98 897.70 954.72 1199.96 1264.42 1347.63 1349.58 1366.61 1428.51 1486.33 1486.68 1501.29 1528.32 1732.04 1801.54 1814.37 1921.55 1922.09 1967.39 1987.22 2120.52 2127.42 2165.96 2180.84 2495.48 2495.53 4335.71 4352.07 4399.83 4421.53 4509.22 4511.23 4539.51 4539.92 4651.85 4652.17 Zero-point correction= 0.142458 (Hartree/Particle) Thermal correction to Energy= 0.149746 Thermal correction to Enthalpy= 0.150690 Thermal correction to Gibbs Free Energy= 0.111477 Sum of electronic and zero-point Energies= -234.468244 Sum of electronic and thermal Energies= -234.460957 Sum of electronic and thermal Enthalpies= -234.460013 Sum of electronic and thermal Free Energies= -234.499226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.967 25.425 82.530 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.752 Vibrational 92.189 19.463 17.649 Vibration 1 0.597 1.971 4.279 Vibration 2 0.604 1.948 3.421 Vibration 3 0.606 1.943 3.302 Vibration 4 0.671 1.738 1.633 Vibration 5 0.724 1.584 1.185 Vibration 6 0.785 1.420 0.882 Vibration 7 0.798 1.388 0.833 Q Log10(Q) Ln(Q) Total Bot 0.529832D-51 -51.275862 -118.067035 Total V=0 0.177929D+15 14.250246 32.812403 Vib (Bot) 0.191351D-63 -63.718169 -146.716506 Vib (Bot) 1 0.314217D+01 0.497230 1.144914 Vib (Bot) 2 0.201711D+01 0.304730 0.701666 Vib (Bot) 3 0.189456D+01 0.277508 0.638986 Vib (Bot) 4 0.733352D+00 -0.134688 -0.310130 Vib (Bot) 5 0.535004D+00 -0.271643 -0.625482 Vib (Bot) 6 0.414292D+00 -0.382693 -0.881184 Vib (Bot) 7 0.395480D+00 -0.402876 -0.927656 Vib (V=0) 0.642596D+02 1.807938 4.162932 Vib (V=0) 1 0.368171D+01 0.566049 1.303376 Vib (V=0) 2 0.257816D+01 0.411309 0.947074 Vib (V=0) 3 0.245943D+01 0.390834 0.899928 Vib (V=0) 4 0.138758D+01 0.142259 0.327564 Vib (V=0) 5 0.123228D+01 0.090708 0.208863 Vib (V=0) 6 0.114934D+01 0.060447 0.139185 Vib (V=0) 7 0.113750D+01 0.055951 0.128832 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.947349D+05 4.976510 11.458838 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000037 0.000000033 0.000000056 2 6 0.000000037 -0.000000033 0.000000056 3 1 -0.000000040 0.000000051 -0.000000003 4 1 0.000000038 0.000000009 0.000000009 5 1 0.000000040 -0.000000051 -0.000000003 6 6 0.000000073 0.000000069 -0.000000085 7 6 0.000000096 -0.000000003 -0.000000020 8 1 0.000000027 0.000000036 0.000000012 9 1 0.000000107 -0.000000024 0.000000027 10 1 0.000000054 -0.000000060 0.000000005 11 6 -0.000000073 -0.000000069 -0.000000085 12 6 -0.000000096 0.000000003 -0.000000020 13 1 -0.000000027 -0.000000036 0.000000012 14 1 -0.000000107 0.000000024 0.000000027 15 1 -0.000000054 0.000000060 0.000000005 16 1 -0.000000038 -0.000000009 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000107 RMS 0.000000050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000073 RMS 0.000000017 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00188 0.00233 0.00307 0.01843 0.01881 Eigenvalues --- 0.03123 0.03191 0.03854 0.03909 0.04022 Eigenvalues --- 0.04321 0.04458 0.04525 0.07772 0.08304 Eigenvalues --- 0.10573 0.10807 0.10938 0.11297 0.11519 Eigenvalues --- 0.11859 0.13282 0.13749 0.16092 0.16918 Eigenvalues --- 0.18846 0.20367 0.26973 0.30995 0.31029 Eigenvalues --- 0.32659 0.32699 0.33553 0.33948 0.34951 Eigenvalues --- 0.34957 0.35853 0.35859 0.36357 0.36364 Eigenvalues --- 0.64306 0.64402 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.81D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R2 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R5 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R8 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R9 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R10 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R11 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R12 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R13 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R14 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R15 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A1 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A2 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A3 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A4 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A5 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A6 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A7 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A8 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A9 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A10 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A11 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A12 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A13 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A14 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A15 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A16 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A17 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A20 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A21 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A22 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A23 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A24 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 D1 1.10192 0.00000 0.00000 0.00000 0.00000 1.10192 D2 3.11868 0.00000 0.00000 0.00000 0.00000 3.11867 D3 -1.01529 0.00000 0.00000 0.00000 0.00000 -1.01529 D4 -3.03205 0.00000 0.00000 0.00000 0.00000 -3.03205 D5 -1.01529 0.00000 0.00000 0.00000 0.00000 -1.01529 D6 1.13392 0.00000 0.00000 0.00000 0.00000 1.13392 D7 -0.91483 0.00000 0.00000 0.00000 0.00000 -0.91484 D8 1.10192 0.00000 0.00000 0.00000 0.00000 1.10192 D9 -3.03205 0.00000 0.00000 0.00000 0.00000 -3.03205 D10 -2.16872 0.00000 0.00000 0.00000 0.00000 -2.16872 D11 0.97376 0.00000 0.00000 0.00000 0.00000 0.97376 D12 -0.01963 0.00000 0.00000 0.00000 0.00000 -0.01963 D13 3.12286 0.00000 0.00000 0.00000 0.00000 3.12286 D14 2.01202 0.00000 0.00000 0.00000 0.00000 2.01202 D15 -1.12868 0.00000 0.00000 0.00000 0.00000 -1.12868 D16 -2.16872 0.00000 0.00000 0.00000 0.00000 -2.16872 D17 0.97376 0.00000 0.00000 0.00000 0.00000 0.97376 D18 2.01202 0.00000 0.00000 0.00000 0.00000 2.01202 D19 -1.12868 0.00000 0.00000 0.00000 0.00000 -1.12868 D20 -0.01963 0.00000 0.00000 0.00000 0.00000 -0.01963 D21 3.12286 0.00000 0.00000 0.00000 0.00000 3.12286 D22 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D23 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D26 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D27 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D28 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D29 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.162293D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5045 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1004 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1004 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,6) 1.5045 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3331 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0919 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0868 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3331 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0919 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6632 -DE/DX = 0.0 ! ! A2 A(2,1,11) 113.6388 -DE/DX = 0.0 ! ! A3 A(2,1,16) 107.8006 -DE/DX = 0.0 ! ! A4 A(3,1,11) 109.676 -DE/DX = 0.0 ! ! A5 A(3,1,16) 106.4907 -DE/DX = 0.0 ! ! A6 A(11,1,16) 109.3089 -DE/DX = 0.0 ! ! A7 A(1,2,4) 107.8006 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.6632 -DE/DX = 0.0 ! ! A9 A(1,2,6) 113.6388 -DE/DX = 0.0 ! ! A10 A(4,2,5) 106.4907 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.3089 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.676 -DE/DX = 0.0 ! ! A13 A(2,6,7) 125.3932 -DE/DX = 0.0 ! ! A14 A(2,6,8) 115.6183 -DE/DX = 0.0 ! ! A15 A(7,6,8) 118.9885 -DE/DX = 0.0 ! ! A16 A(6,7,9) 121.8556 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.6799 -DE/DX = 0.0 ! ! A18 A(9,7,10) 116.4645 -DE/DX = 0.0 ! ! A19 A(1,11,12) 125.3932 -DE/DX = 0.0 ! ! A20 A(1,11,13) 115.6183 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.9885 -DE/DX = 0.0 ! ! A22 A(11,12,14) 121.8556 -DE/DX = 0.0 ! ! A23 A(11,12,15) 121.6799 -DE/DX = 0.0 ! ! A24 A(14,12,15) 116.4645 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 63.1354 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 178.6869 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -58.1721 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -173.7236 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -58.1721 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 64.9689 -DE/DX = 0.0 ! ! D7 D(16,1,2,4) -52.4161 -DE/DX = 0.0 ! ! D8 D(16,1,2,5) 63.1354 -DE/DX = 0.0 ! ! D9 D(16,1,2,6) -173.7236 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -124.2587 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 55.7925 -DE/DX = 0.0 ! ! D12 D(3,1,11,12) -1.1247 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) 178.9265 -DE/DX = 0.0 ! ! D14 D(16,1,11,12) 115.2804 -DE/DX = 0.0 ! ! D15 D(16,1,11,13) -64.6684 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -124.2587 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 55.7925 -DE/DX = 0.0 ! ! D18 D(4,2,6,7) 115.2804 -DE/DX = 0.0 ! ! D19 D(4,2,6,8) -64.6684 -DE/DX = 0.0 ! ! D20 D(5,2,6,7) -1.1247 -DE/DX = 0.0 ! ! D21 D(5,2,6,8) 178.9265 -DE/DX = 0.0 ! ! D22 D(2,6,7,9) -179.6003 -DE/DX = 0.0 ! ! D23 D(2,6,7,10) 0.3666 -DE/DX = 0.0 ! ! D24 D(8,6,7,9) 0.3469 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) -179.6862 -DE/DX = 0.0 ! ! D26 D(1,11,12,14) -179.6003 -DE/DX = 0.0 ! ! D27 D(1,11,12,15) 0.3666 -DE/DX = 0.0 ! ! D28 D(13,11,12,14) 0.3469 -DE/DX = 0.0 ! ! D29 D(13,11,12,15) -179.6862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C6H10|KWL11|12-Mar -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Frequency Analysis of hexadiene (Gauch 4)||0,1|C,-0.252472522 2,-0.7317577495,1.0576646171|C,0.2524725222,0.7317577495,1.0576646171| H,-1.3504965327,-0.7438086897,1.0695140353|H,-0.0752089634,1.200666202 2,1.9976596733|H,1.3504965327,0.7438086897,1.0695140353|C,-0.250503522 2,1.5434349853,-0.1049184289|C,0.5149024984,2.1996869029,-0.9770364668 |H,-1.335677075,1.5816984257,-0.2196548794|H,0.088897366,2.7753420456, -1.7945030248|H,1.6010247997,2.1872261291,-0.9069505258|C,0.2505035222 ,-1.5434349853,-0.1049184289|C,-0.5149024984,-2.1996869029,-0.97703646 68|H,1.335677075,-1.5816984257,-0.2196548794|H,-0.088897366,-2.7753420 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 22:23:07 2014.