Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gau-890.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 914. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=app3_15hexadiene_opt.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- APP 1,5 HEXADIENE- OPTIMIZATION ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.9568 0.21827 0.14685 H -2.97615 1.29271 0.1563 H -3.87347 -0.27633 0.40614 C -0.54414 0.17177 -0.52636 H -0.64967 1.24906 -0.59714 H -0.21086 -0.19172 -1.49352 C 0.54414 -0.17177 0.52636 H 0.64967 -1.24906 0.59714 H 0.21086 0.19172 1.49352 C -1.87016 -0.45354 -0.16957 H -1.88987 -1.5303 -0.16902 C 1.87016 0.45354 0.16957 C 2.9568 -0.21827 -0.14685 H 3.87347 0.27633 -0.40614 H 2.97615 -1.29271 -0.1563 H 1.88987 1.5303 0.16902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,10) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0848 estimate D2E/DX2 ! ! R5 R(4,6) 1.0856 estimate D2E/DX2 ! ! R6 R(4,7) 1.5526 estimate D2E/DX2 ! ! R7 R(4,10) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0848 estimate D2E/DX2 ! ! R9 R(7,9) 1.0856 estimate D2E/DX2 ! ! R10 R(7,12) 1.5089 estimate D2E/DX2 ! ! R11 R(10,11) 1.0769 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,16) 1.0769 estimate D2E/DX2 ! ! R14 R(13,14) 1.0734 estimate D2E/DX2 ! ! R15 R(13,15) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3088 estimate D2E/DX2 ! ! A2 A(2,1,10) 121.824 estimate D2E/DX2 ! ! A3 A(3,1,10) 121.8668 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.713 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4008 estimate D2E/DX2 ! ! A6 A(5,4,10) 109.9685 estimate D2E/DX2 ! ! A7 A(6,4,7) 108.3476 estimate D2E/DX2 ! ! A8 A(6,4,10) 109.9803 estimate D2E/DX2 ! ! A9 A(7,4,10) 111.3439 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4008 estimate D2E/DX2 ! ! A11 A(4,7,9) 108.3476 estimate D2E/DX2 ! ! A12 A(4,7,12) 111.3439 estimate D2E/DX2 ! ! A13 A(8,7,9) 107.713 estimate D2E/DX2 ! ! A14 A(8,7,12) 109.9685 estimate D2E/DX2 ! ! A15 A(9,7,12) 109.9803 estimate D2E/DX2 ! ! A16 A(1,10,4) 124.8122 estimate D2E/DX2 ! ! A17 A(1,10,11) 119.6779 estimate D2E/DX2 ! ! A18 A(4,10,11) 115.5031 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8122 estimate D2E/DX2 ! ! A20 A(7,12,16) 115.5031 estimate D2E/DX2 ! ! A21 A(13,12,16) 119.6779 estimate D2E/DX2 ! ! A22 A(12,13,14) 121.8668 estimate D2E/DX2 ! ! A23 A(12,13,15) 121.824 estimate D2E/DX2 ! ! A24 A(14,13,15) 116.3088 estimate D2E/DX2 ! ! D1 D(2,1,10,4) 1.073 estimate D2E/DX2 ! ! D2 D(2,1,10,11) -179.9243 estimate D2E/DX2 ! ! D3 D(3,1,10,4) -179.1582 estimate D2E/DX2 ! ! D4 D(3,1,10,11) -0.1555 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 62.8298 estimate D2E/DX2 ! ! D7 D(5,4,7,12) -58.2414 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -62.8298 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,12) 58.9288 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 58.2414 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -58.9288 estimate D2E/DX2 ! ! D13 D(10,4,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) -6.6207 estimate D2E/DX2 ! ! D15 D(5,4,10,11) 174.3394 estimate D2E/DX2 ! ! D16 D(6,4,10,1) -125.0809 estimate D2E/DX2 ! ! D17 D(6,4,10,11) 55.8791 estimate D2E/DX2 ! ! D18 D(7,4,10,1) 114.8077 estimate D2E/DX2 ! ! D19 D(7,4,10,11) -64.2323 estimate D2E/DX2 ! ! D20 D(4,7,12,13) -114.8077 estimate D2E/DX2 ! ! D21 D(4,7,12,16) 64.2323 estimate D2E/DX2 ! ! D22 D(8,7,12,13) 6.6207 estimate D2E/DX2 ! ! D23 D(8,7,12,16) -174.3394 estimate D2E/DX2 ! ! D24 D(9,7,12,13) 125.0809 estimate D2E/DX2 ! ! D25 D(9,7,12,16) -55.8791 estimate D2E/DX2 ! ! D26 D(7,12,13,14) 179.1582 estimate D2E/DX2 ! ! D27 D(7,12,13,15) -1.073 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.1555 estimate D2E/DX2 ! ! D29 D(16,12,13,15) 179.9243 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.956804 0.218273 0.146854 2 1 0 -2.976147 1.292710 0.156298 3 1 0 -3.873466 -0.276335 0.406143 4 6 0 -0.544138 0.171770 -0.526364 5 1 0 -0.649671 1.249060 -0.597143 6 1 0 -0.210861 -0.191715 -1.493518 7 6 0 0.544138 -0.171770 0.526364 8 1 0 0.649671 -1.249060 0.597143 9 1 0 0.210861 0.191715 1.493518 10 6 0 -1.870164 -0.453542 -0.169566 11 1 0 -1.889873 -1.530300 -0.169020 12 6 0 1.870164 0.453542 0.169566 13 6 0 2.956804 -0.218273 -0.146854 14 1 0 3.873466 0.276335 -0.406143 15 1 0 2.976147 -1.292710 -0.156298 16 1 0 1.889873 1.530300 0.169020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074653 0.000000 3 H 1.073376 1.824693 0.000000 4 C 2.505263 2.763549 3.486372 0.000000 5 H 2.634182 2.445827 3.704897 1.084758 0.000000 6 H 3.224766 3.545732 4.126808 1.085625 1.752677 7 C 3.542987 3.830673 4.420476 1.552610 2.169378 8 H 3.919501 4.449887 4.630491 2.169378 3.058628 9 H 3.442137 3.627309 4.252432 2.156466 2.495867 10 C 1.316147 2.092554 2.091904 1.508862 2.138054 11 H 2.072589 3.042237 2.416171 2.199031 3.073472 12 C 4.832751 4.918446 5.794650 2.528353 2.751410 13 C 5.936968 6.129835 6.852865 3.542987 3.919501 14 H 6.852865 6.947414 7.808982 4.420476 4.630491 15 H 6.129835 6.497070 6.947414 3.830673 4.449887 16 H 5.021173 4.871833 6.044521 2.872903 2.667468 6 7 8 9 10 6 H 0.000000 7 C 2.156466 0.000000 8 H 2.495867 1.084758 0.000000 9 H 3.040930 1.085625 1.752677 0.000000 10 C 2.138852 2.528353 2.751410 2.740962 0.000000 11 H 2.522932 2.872903 2.667468 3.184721 1.076938 12 C 2.740962 1.508862 2.138054 2.138852 3.863659 13 C 3.442137 2.505263 2.634182 3.224766 4.832751 14 H 4.252432 3.486372 3.704897 4.126808 5.794650 15 H 3.627309 2.763549 2.445827 3.545732 4.918446 16 H 3.184721 2.199031 3.073472 2.522932 4.264756 11 12 13 14 15 11 H 0.000000 12 C 4.264756 0.000000 13 C 5.021173 1.316147 0.000000 14 H 6.044521 2.091904 1.073376 0.000000 15 H 4.871833 2.092554 1.074653 1.824693 0.000000 16 H 4.875246 1.076938 2.072589 2.416171 3.042237 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956804 0.218273 0.146854 2 1 0 -2.976147 1.292710 0.156298 3 1 0 -3.873466 -0.276335 0.406143 4 6 0 -0.544138 0.171770 -0.526364 5 1 0 -0.649671 1.249060 -0.597143 6 1 0 -0.210861 -0.191715 -1.493518 7 6 0 0.544138 -0.171770 0.526364 8 1 0 0.649671 -1.249060 0.597143 9 1 0 0.210861 0.191715 1.493518 10 6 0 -1.870164 -0.453542 -0.169566 11 1 0 -1.889873 -1.530300 -0.169020 12 6 0 1.870164 0.453542 0.169566 13 6 0 2.956804 -0.218273 -0.146854 14 1 0 3.873466 0.276335 -0.406143 15 1 0 2.976147 -1.292710 -0.156298 16 1 0 1.889873 1.530300 0.169020 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9204158 1.3636305 1.3463225 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951883778 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.692535052 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16816 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09913 -1.05402 -0.97647 -0.86626 Alpha occ. eigenvalues -- -0.76236 -0.75260 -0.65912 -0.63808 -0.61331 Alpha occ. eigenvalues -- -0.56623 -0.56544 -0.52798 -0.49667 -0.48255 Alpha occ. eigenvalues -- -0.46365 -0.37253 -0.35299 Alpha virt. eigenvalues -- 0.18379 0.19652 0.28206 0.28619 0.30477 Alpha virt. eigenvalues -- 0.32313 0.33422 0.34206 0.37391 0.37416 Alpha virt. eigenvalues -- 0.37829 0.39233 0.43789 0.51323 0.53023 Alpha virt. eigenvalues -- 0.60388 0.60435 0.85546 0.90357 0.92879 Alpha virt. eigenvalues -- 0.94078 0.98686 1.00005 1.01566 1.01835 Alpha virt. eigenvalues -- 1.09462 1.10515 1.11895 1.12370 1.12465 Alpha virt. eigenvalues -- 1.19323 1.21502 1.27300 1.30306 1.33135 Alpha virt. eigenvalues -- 1.36151 1.36843 1.39496 1.39601 1.42258 Alpha virt. eigenvalues -- 1.43036 1.46179 1.62114 1.66285 1.72139 Alpha virt. eigenvalues -- 1.76259 1.81089 1.98571 2.16338 2.22776 Alpha virt. eigenvalues -- 2.52964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195489 0.399801 0.396010 -0.080062 0.001788 0.000936 2 H 0.399801 0.469527 -0.021669 -0.001949 0.002263 0.000058 3 H 0.396010 -0.021669 0.466158 0.002628 0.000055 -0.000059 4 C -0.080062 -0.001949 0.002628 5.463163 0.391664 0.382670 5 H 0.001788 0.002263 0.000055 0.391664 0.499300 -0.022568 6 H 0.000936 0.000058 -0.000059 0.382670 -0.022568 0.500957 7 C 0.000773 0.000056 -0.000070 0.234466 -0.043540 -0.049141 8 H 0.000182 0.000003 0.000000 -0.043540 0.002817 -0.001046 9 H 0.000911 0.000061 -0.000010 -0.049141 -0.001046 0.003368 10 C 0.544634 -0.054802 -0.051146 0.273825 -0.049641 -0.045501 11 H -0.040973 0.002310 -0.002116 -0.040160 0.002211 -0.000544 12 C -0.000055 -0.000001 0.000001 -0.082213 -0.000109 0.000961 13 C 0.000000 0.000000 0.000000 0.000773 0.000182 0.000911 14 H 0.000000 0.000000 0.000000 -0.000070 0.000000 -0.000010 15 H 0.000000 0.000000 0.000000 0.000056 0.000003 0.000061 16 H 0.000002 0.000000 0.000000 -0.000147 0.001407 0.000210 7 8 9 10 11 12 1 C 0.000773 0.000182 0.000911 0.544634 -0.040973 -0.000055 2 H 0.000056 0.000003 0.000061 -0.054802 0.002310 -0.000001 3 H -0.000070 0.000000 -0.000010 -0.051146 -0.002116 0.000001 4 C 0.234466 -0.043540 -0.049141 0.273825 -0.040160 -0.082213 5 H -0.043540 0.002817 -0.001046 -0.049641 0.002211 -0.000109 6 H -0.049141 -0.001046 0.003368 -0.045501 -0.000544 0.000961 7 C 5.463163 0.391664 0.382670 -0.082213 -0.000147 0.273825 8 H 0.391664 0.499300 -0.022568 -0.000109 0.001407 -0.049641 9 H 0.382670 -0.022568 0.500957 0.000961 0.000210 -0.045501 10 C -0.082213 -0.000109 0.000961 5.268790 0.398228 0.004464 11 H -0.000147 0.001407 0.000210 0.398228 0.459312 -0.000032 12 C 0.273825 -0.049641 -0.045501 0.004464 -0.000032 5.268790 13 C -0.080062 0.001788 0.000936 -0.000055 0.000002 0.544634 14 H 0.002628 0.000055 -0.000059 0.000001 0.000000 -0.051146 15 H -0.001949 0.002263 0.000058 -0.000001 0.000000 -0.054802 16 H -0.040160 0.002211 -0.000544 -0.000032 0.000000 0.398228 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000002 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000773 -0.000070 0.000056 -0.000147 5 H 0.000182 0.000000 0.000003 0.001407 6 H 0.000911 -0.000010 0.000061 0.000210 7 C -0.080062 0.002628 -0.001949 -0.040160 8 H 0.001788 0.000055 0.002263 0.002211 9 H 0.000936 -0.000059 0.000058 -0.000544 10 C -0.000055 0.000001 -0.000001 -0.000032 11 H 0.000002 0.000000 0.000000 0.000000 12 C 0.544634 -0.051146 -0.054802 0.398228 13 C 5.195489 0.396010 0.399801 -0.040973 14 H 0.396010 0.466158 -0.021669 -0.002116 15 H 0.399801 -0.021669 0.469527 0.002310 16 H -0.040973 -0.002116 0.002310 0.459312 Mulliken charges: 1 1 C -0.419437 2 H 0.204343 3 H 0.210216 4 C -0.451963 5 H 0.215213 6 H 0.228738 7 C -0.451963 8 H 0.215213 9 H 0.228738 10 C -0.207402 11 H 0.220292 12 C -0.207402 13 C -0.419437 14 H 0.210216 15 H 0.204343 16 H 0.220292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004878 4 C -0.008012 7 C -0.008012 10 C 0.012890 12 C 0.012890 13 C -0.004878 Electronic spatial extent (au): = 910.3953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8951 YY= -36.1969 ZZ= -42.0926 XY= -0.0340 XZ= -1.6186 YZ= 0.2522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1665 YY= 2.8646 ZZ= -3.0311 XY= -0.0340 XZ= -1.6186 YZ= 0.2522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2529 YYYY= -93.2307 ZZZZ= -87.7051 XXXY= 3.9816 XXXZ= -36.0932 YYYX= -1.7147 YYYZ= 0.1780 ZZZX= -1.0067 ZZZY= 1.3263 XXYY= -183.2303 XXZZ= -217.9579 YYZZ= -33.4070 XXYZ= -1.1502 YYXZ= -0.6131 ZZXY= -0.2014 N-N= 2.130951883778D+02 E-N=-9.643656297813D+02 KE= 2.312832918694D+02 Symmetry AG KE= 1.171606795245D+02 Symmetry AU KE= 1.141226123449D+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 -0.000007826 -0.000002524 -0.000021916 2 1 0.000008429 -0.000000193 0.000027481 3 1 0.000005387 -0.000000270 0.000020573 4 6 -0.000062013 0.000026483 -0.000042643 5 1 -0.000011297 0.000004866 -0.000013866 6 1 -0.000025407 0.000000092 0.000040150 7 6 0.000062013 -0.000026483 0.000042643 8 1 0.000011297 -0.000004866 0.000013866 9 1 0.000025407 -0.000000092 -0.000040150 10 6 -0.000053906 -0.000002840 -0.000131339 11 1 0.000010315 0.000000177 0.000045299 12 6 0.000053906 0.000002840 0.000131339 13 6 0.000007826 0.000002524 0.000021916 14 1 -0.000005387 0.000000270 -0.000020573 15 1 -0.000008429 0.000000193 -0.000027481 16 1 -0.000010315 -0.000000177 -0.000045299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131339 RMS 0.000037146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152963 RMS 0.000026432 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27430 0.31465 0.31465 Eigenvalues --- 0.35323 0.35323 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62901 0.62901 RFO step: Lambda=-6.62215853D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061121 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R4 2.04990 0.00001 0.00000 0.00002 0.00002 2.04992 R5 2.05153 -0.00004 0.00000 -0.00012 -0.00012 2.05141 R6 2.93401 0.00015 0.00000 0.00056 0.00056 2.93457 R7 2.85134 0.00002 0.00000 0.00007 0.00007 2.85140 R8 2.04990 0.00001 0.00000 0.00002 0.00002 2.04992 R9 2.05153 -0.00004 0.00000 -0.00012 -0.00012 2.05141 R10 2.85134 0.00002 0.00000 0.00007 0.00007 2.85140 R11 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R12 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R13 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 A1 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A2 2.12623 0.00000 0.00000 0.00000 0.00000 2.12623 A3 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A4 1.87995 0.00001 0.00000 -0.00002 -0.00002 1.87992 A5 1.90940 0.00000 0.00000 0.00014 0.00014 1.90954 A6 1.91931 -0.00002 0.00000 -0.00004 -0.00004 1.91928 A7 1.89102 -0.00001 0.00000 -0.00006 -0.00006 1.89096 A8 1.91952 -0.00003 0.00000 -0.00027 -0.00027 1.91925 A9 1.94332 0.00005 0.00000 0.00025 0.00025 1.94357 A10 1.90940 0.00000 0.00000 0.00014 0.00014 1.90954 A11 1.89102 -0.00001 0.00000 -0.00006 -0.00006 1.89096 A12 1.94332 0.00005 0.00000 0.00025 0.00025 1.94357 A13 1.87995 0.00001 0.00000 -0.00002 -0.00002 1.87992 A14 1.91931 -0.00002 0.00000 -0.00004 -0.00004 1.91928 A15 1.91952 -0.00003 0.00000 -0.00027 -0.00027 1.91925 A16 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A17 2.08877 0.00000 0.00000 -0.00003 -0.00003 2.08874 A18 2.01591 0.00000 0.00000 0.00000 0.00000 2.01591 A19 2.17838 0.00000 0.00000 0.00000 0.00000 2.17838 A20 2.01591 0.00000 0.00000 0.00000 0.00000 2.01591 A21 2.08877 0.00000 0.00000 -0.00003 -0.00003 2.08874 A22 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A23 2.12623 0.00000 0.00000 0.00000 0.00000 2.12623 A24 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 D1 0.01873 -0.00001 0.00000 0.00027 0.00027 0.01900 D2 -3.14027 -0.00004 0.00000 -0.00182 -0.00182 3.14109 D3 -3.12690 0.00004 0.00000 0.00162 0.00162 -3.12528 D4 -0.00271 0.00000 0.00000 -0.00047 -0.00047 -0.00319 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.09659 0.00000 0.00000 -0.00001 -0.00001 1.09657 D7 -1.01650 0.00001 0.00000 0.00021 0.00021 -1.01629 D8 -1.09659 0.00000 0.00000 0.00001 0.00001 -1.09657 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.02850 0.00001 0.00000 0.00022 0.00022 1.02872 D11 1.01650 -0.00001 0.00000 -0.00021 -0.00021 1.01629 D12 -1.02850 -0.00001 0.00000 -0.00022 -0.00022 -1.02872 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.11555 -0.00003 0.00000 -0.00172 -0.00172 -0.11727 D15 3.04280 0.00000 0.00000 0.00029 0.00029 3.04309 D16 -2.18307 -0.00001 0.00000 -0.00150 -0.00150 -2.18457 D17 0.97527 0.00002 0.00000 0.00051 0.00051 0.97578 D18 2.00377 -0.00002 0.00000 -0.00141 -0.00141 2.00237 D19 -1.12106 0.00002 0.00000 0.00060 0.00060 -1.12046 D20 -2.00377 0.00002 0.00000 0.00141 0.00141 -2.00237 D21 1.12106 -0.00002 0.00000 -0.00060 -0.00060 1.12046 D22 0.11555 0.00003 0.00000 0.00172 0.00172 0.11727 D23 -3.04280 0.00000 0.00000 -0.00029 -0.00029 -3.04309 D24 2.18307 0.00001 0.00000 0.00150 0.00150 2.18457 D25 -0.97527 -0.00002 0.00000 -0.00051 -0.00051 -0.97578 D26 3.12690 -0.00004 0.00000 -0.00162 -0.00162 3.12528 D27 -0.01873 0.00001 0.00000 -0.00027 -0.00027 -0.01900 D28 0.00271 0.00000 0.00000 0.00047 0.00047 0.00319 D29 3.14027 0.00004 0.00000 0.00182 0.00182 -3.14109 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001948 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-3.311076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956740 0.218248 0.146600 2 1 0 -2.975763 1.292681 0.157040 3 1 0 -3.873173 -0.276336 0.406743 4 6 0 -0.544062 0.171668 -0.526693 5 1 0 -0.649635 1.248934 -0.597929 6 1 0 -0.210454 -0.192128 -1.493542 7 6 0 0.544062 -0.171668 0.526693 8 1 0 0.649635 -1.248934 0.597929 9 1 0 0.210454 0.192128 1.493542 10 6 0 -1.870342 -0.453592 -0.170597 11 1 0 -1.889928 -1.530351 -0.169400 12 6 0 1.870342 0.453592 0.170597 13 6 0 2.956740 -0.218248 -0.146600 14 1 0 3.873173 0.276336 -0.406743 15 1 0 2.975763 -1.292681 -0.157040 16 1 0 1.889928 1.530351 0.169400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073377 1.824695 0.000000 4 C 2.505296 2.763572 3.486401 0.000000 5 H 2.634268 2.445969 3.704998 1.084769 0.000000 6 H 3.224991 3.546268 4.127189 1.085560 1.752617 7 C 3.542897 3.830161 4.420104 1.552905 2.169746 8 H 3.919472 4.449461 4.630151 2.169746 3.059007 9 H 3.441809 3.626215 4.251659 2.156632 2.496166 10 C 1.316147 2.092551 2.091907 1.508897 2.138067 11 H 2.072569 3.042222 2.416145 2.199063 3.073497 12 C 4.832875 4.918231 5.794526 2.528842 2.751997 13 C 5.936812 6.129413 6.852538 3.542897 3.919472 14 H 6.852538 6.946851 7.808527 4.420104 4.630151 15 H 6.129413 6.496416 6.946851 3.830161 4.449461 16 H 5.021187 4.871508 6.044318 2.873129 2.667840 6 7 8 9 10 6 H 0.000000 7 C 2.156632 0.000000 8 H 2.496166 1.084769 0.000000 9 H 3.040969 1.085560 1.752617 0.000000 10 C 2.138639 2.528842 2.751997 2.741537 0.000000 11 H 2.522860 2.873129 2.667840 3.184951 1.076938 12 C 2.741537 1.508897 2.138067 2.138639 3.864209 13 C 3.441809 2.505296 2.634268 3.224991 4.832875 14 H 4.251659 3.486401 3.704998 4.127189 5.794526 15 H 3.626215 2.763572 2.445969 3.546268 4.918231 16 H 3.184951 2.199063 3.073497 2.522860 4.265121 11 12 13 14 15 11 H 0.000000 12 C 4.265121 0.000000 13 C 5.021187 1.316147 0.000000 14 H 6.044318 2.091907 1.073377 0.000000 15 H 4.871508 2.092551 1.074652 1.824695 0.000000 16 H 4.875447 1.076938 2.072569 2.416145 3.042222 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956740 0.218248 0.146600 2 1 0 -2.975763 1.292681 0.157040 3 1 0 -3.873173 -0.276336 0.406743 4 6 0 -0.544062 0.171668 -0.526693 5 1 0 -0.649635 1.248934 -0.597929 6 1 0 -0.210454 -0.192128 -1.493542 7 6 0 0.544062 -0.171668 0.526693 8 1 0 0.649635 -1.248934 0.597929 9 1 0 0.210454 0.192128 1.493542 10 6 0 -1.870342 -0.453592 -0.170597 11 1 0 -1.889928 -1.530351 -0.169400 12 6 0 1.870342 0.453592 0.170597 13 6 0 2.956740 -0.218248 -0.146600 14 1 0 3.873173 0.276336 -0.406743 15 1 0 2.975763 -1.292681 -0.157040 16 1 0 1.889928 1.530351 0.169400 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9115300 1.3635812 1.3463316 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0876201454 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app3_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000066 -0.000003 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.692535181 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0018 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 0.000013733 0.000003676 0.000043587 2 1 -0.000006300 0.000000870 -0.000021192 3 1 -0.000006521 -0.000000015 -0.000025655 4 6 -0.000001342 0.000006624 -0.000055155 5 1 0.000007816 -0.000003529 0.000005776 6 1 0.000020791 0.000001139 -0.000000325 7 6 0.000001342 -0.000006624 0.000055155 8 1 -0.000007816 0.000003529 -0.000005776 9 1 -0.000020791 -0.000001139 0.000000325 10 6 0.000032169 -0.000009055 0.000088065 11 1 -0.000009169 0.000000186 -0.000033995 12 6 -0.000032169 0.000009055 -0.000088065 13 6 -0.000013733 -0.000003676 -0.000043587 14 1 0.000006521 0.000000015 0.000025655 15 1 0.000006300 -0.000000870 0.000021192 16 1 0.000009169 -0.000000186 0.000033995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088065 RMS 0.000026640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046684 RMS 0.000015253 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= -1.29D-07 DEPred=-3.31D-07 R= 3.90D-01 Trust test= 3.90D-01 RLast= 5.39D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00612 0.00649 0.01716 0.02054 Eigenvalues --- 0.03185 0.03198 0.03198 0.03914 0.04205 Eigenvalues --- 0.04433 0.05449 0.05475 0.09094 0.09447 Eigenvalues --- 0.12677 0.12684 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21994 Eigenvalues --- 0.22000 0.23220 0.27570 0.31465 0.31492 Eigenvalues --- 0.35228 0.35323 0.35425 0.35441 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62901 0.62901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.87745471D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.62116 0.37884 Iteration 1 RMS(Cart)= 0.00019191 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R4 2.04992 0.00000 -0.00001 0.00000 -0.00001 2.04991 R5 2.05141 0.00001 0.00005 -0.00004 0.00000 2.05142 R6 2.93457 -0.00004 -0.00021 0.00016 -0.00005 2.93451 R7 2.85140 -0.00001 -0.00003 0.00002 -0.00001 2.85139 R8 2.04992 0.00000 -0.00001 0.00000 -0.00001 2.04991 R9 2.05141 0.00001 0.00005 -0.00004 0.00000 2.05142 R10 2.85140 -0.00001 -0.00003 0.00002 -0.00001 2.85139 R11 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R12 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R13 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 A1 2.02997 0.00000 0.00000 0.00000 0.00000 2.02998 A2 2.12623 0.00000 0.00000 0.00000 0.00000 2.12623 A3 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A4 1.87992 0.00000 0.00001 0.00002 0.00003 1.87995 A5 1.90954 0.00000 -0.00005 0.00000 -0.00005 1.90949 A6 1.91928 0.00002 0.00001 0.00002 0.00003 1.91931 A7 1.89096 0.00000 0.00002 -0.00004 -0.00002 1.89095 A8 1.91925 0.00003 0.00010 0.00003 0.00013 1.91938 A9 1.94357 -0.00005 -0.00009 -0.00004 -0.00013 1.94344 A10 1.90954 0.00000 -0.00005 0.00000 -0.00005 1.90949 A11 1.89096 0.00000 0.00002 -0.00004 -0.00002 1.89095 A12 1.94357 -0.00005 -0.00009 -0.00004 -0.00013 1.94344 A13 1.87992 0.00000 0.00001 0.00002 0.00003 1.87995 A14 1.91928 0.00002 0.00001 0.00002 0.00003 1.91931 A15 1.91925 0.00003 0.00010 0.00003 0.00013 1.91938 A16 2.17838 -0.00001 0.00000 -0.00001 -0.00001 2.17837 A17 2.08874 0.00000 0.00001 0.00000 0.00001 2.08875 A18 2.01591 0.00000 0.00000 0.00001 0.00001 2.01592 A19 2.17838 -0.00001 0.00000 -0.00001 -0.00001 2.17837 A20 2.01591 0.00000 0.00000 0.00001 0.00001 2.01592 A21 2.08874 0.00000 0.00001 0.00000 0.00001 2.08875 A22 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A23 2.12623 0.00000 0.00000 0.00000 0.00000 2.12623 A24 2.02997 0.00000 0.00000 0.00000 0.00000 2.02998 D1 0.01900 0.00001 -0.00010 0.00006 -0.00004 0.01896 D2 3.14109 0.00003 0.00069 0.00000 0.00069 -3.14140 D3 -3.12528 -0.00003 -0.00061 -0.00016 -0.00078 -3.12606 D4 -0.00319 -0.00001 0.00018 -0.00022 -0.00004 -0.00323 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.09657 0.00000 0.00000 -0.00001 0.00000 1.09657 D7 -1.01629 -0.00001 -0.00008 0.00000 -0.00008 -1.01637 D8 -1.09657 0.00000 0.00000 0.00001 0.00000 -1.09657 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.02872 -0.00001 -0.00008 0.00001 -0.00007 1.02865 D11 1.01629 0.00001 0.00008 0.00000 0.00008 1.01637 D12 -1.02872 0.00001 0.00008 -0.00001 0.00007 -1.02865 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.11727 0.00002 0.00065 -0.00056 0.00009 -0.11718 D15 3.04309 0.00000 -0.00011 -0.00051 -0.00062 3.04247 D16 -2.18457 0.00000 0.00057 -0.00062 -0.00005 -2.18462 D17 0.97578 -0.00002 -0.00019 -0.00056 -0.00076 0.97503 D18 2.00237 0.00001 0.00053 -0.00057 -0.00003 2.00233 D19 -1.12046 -0.00002 -0.00023 -0.00051 -0.00074 -1.12120 D20 -2.00237 -0.00001 -0.00053 0.00057 0.00003 -2.00233 D21 1.12046 0.00002 0.00023 0.00051 0.00074 1.12120 D22 0.11727 -0.00002 -0.00065 0.00056 -0.00009 0.11718 D23 -3.04309 0.00000 0.00011 0.00051 0.00062 -3.04247 D24 2.18457 0.00000 -0.00057 0.00062 0.00005 2.18462 D25 -0.97578 0.00002 0.00019 0.00056 0.00076 -0.97503 D26 3.12528 0.00003 0.00061 0.00016 0.00078 3.12606 D27 -0.01900 -0.00001 0.00010 -0.00006 0.00004 -0.01896 D28 0.00319 0.00001 -0.00018 0.00022 0.00004 0.00323 D29 -3.14109 -0.00003 -0.00069 0.00000 -0.00069 3.14140 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-9.523000D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5529 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0848 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0769 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,16) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.309 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8238 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8671 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.7116 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.4086 -DE/DX = 0.0 ! ! A6 A(5,4,10) 109.9664 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.3442 -DE/DX = 0.0 ! ! A8 A(6,4,10) 109.9648 -DE/DX = 0.0 ! ! A9 A(7,4,10) 111.3582 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.4086 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.3442 -DE/DX = 0.0 ! ! A12 A(4,7,12) 111.3582 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.7116 -DE/DX = 0.0 ! ! A14 A(8,7,12) 109.9664 -DE/DX = 0.0 ! ! A15 A(9,7,12) 109.9648 -DE/DX = 0.0 ! ! A16 A(1,10,4) 124.8122 -DE/DX = 0.0 ! ! A17 A(1,10,11) 119.676 -DE/DX = 0.0 ! ! A18 A(4,10,11) 115.5031 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8122 -DE/DX = 0.0 ! ! A20 A(7,12,16) 115.5031 -DE/DX = 0.0 ! ! A21 A(13,12,16) 119.676 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.8671 -DE/DX = 0.0 ! ! A23 A(12,13,15) 121.8238 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.309 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) 1.0884 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) -180.0285 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) -179.0656 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) -0.1825 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 180.0 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 62.8291 -DE/DX = 0.0 ! ! D7 D(5,4,7,12) -58.2294 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -62.8291 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(6,4,7,12) 58.9415 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) 58.2294 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -58.9415 -DE/DX = 0.0 ! ! D13 D(10,4,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) -6.7191 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) 174.3561 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) -125.1669 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) 55.9083 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) 114.7272 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) -64.1977 -DE/DX = 0.0 ! ! D20 D(4,7,12,13) -114.7272 -DE/DX = 0.0 ! ! D21 D(4,7,12,16) 64.1977 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 6.7191 -DE/DX = 0.0 ! ! D23 D(8,7,12,16) -174.3561 -DE/DX = 0.0 ! ! D24 D(9,7,12,13) 125.1669 -DE/DX = 0.0 ! ! D25 D(9,7,12,16) -55.9083 -DE/DX = 0.0 ! ! D26 D(7,12,13,14) 179.0656 -DE/DX = 0.0 ! ! D27 D(7,12,13,15) -1.0884 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) 0.1825 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) 180.0285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956740 0.218248 0.146600 2 1 0 -2.975763 1.292681 0.157040 3 1 0 -3.873173 -0.276336 0.406743 4 6 0 -0.544062 0.171668 -0.526693 5 1 0 -0.649635 1.248934 -0.597929 6 1 0 -0.210454 -0.192128 -1.493542 7 6 0 0.544062 -0.171668 0.526693 8 1 0 0.649635 -1.248934 0.597929 9 1 0 0.210454 0.192128 1.493542 10 6 0 -1.870342 -0.453592 -0.170597 11 1 0 -1.889928 -1.530351 -0.169400 12 6 0 1.870342 0.453592 0.170597 13 6 0 2.956740 -0.218248 -0.146600 14 1 0 3.873173 0.276336 -0.406743 15 1 0 2.975763 -1.292681 -0.157040 16 1 0 1.889928 1.530351 0.169400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073377 1.824695 0.000000 4 C 2.505296 2.763572 3.486401 0.000000 5 H 2.634268 2.445969 3.704998 1.084769 0.000000 6 H 3.224991 3.546268 4.127189 1.085560 1.752617 7 C 3.542897 3.830161 4.420104 1.552905 2.169746 8 H 3.919472 4.449461 4.630151 2.169746 3.059007 9 H 3.441809 3.626215 4.251659 2.156632 2.496166 10 C 1.316147 2.092551 2.091907 1.508897 2.138067 11 H 2.072569 3.042222 2.416145 2.199063 3.073497 12 C 4.832875 4.918231 5.794526 2.528842 2.751997 13 C 5.936812 6.129413 6.852538 3.542897 3.919472 14 H 6.852538 6.946851 7.808527 4.420104 4.630151 15 H 6.129413 6.496416 6.946851 3.830161 4.449461 16 H 5.021187 4.871508 6.044318 2.873129 2.667840 6 7 8 9 10 6 H 0.000000 7 C 2.156632 0.000000 8 H 2.496166 1.084769 0.000000 9 H 3.040969 1.085560 1.752617 0.000000 10 C 2.138639 2.528842 2.751997 2.741537 0.000000 11 H 2.522860 2.873129 2.667840 3.184951 1.076938 12 C 2.741537 1.508897 2.138067 2.138639 3.864209 13 C 3.441809 2.505296 2.634268 3.224991 4.832875 14 H 4.251659 3.486401 3.704998 4.127189 5.794526 15 H 3.626215 2.763572 2.445969 3.546268 4.918231 16 H 3.184951 2.199063 3.073497 2.522860 4.265121 11 12 13 14 15 11 H 0.000000 12 C 4.265121 0.000000 13 C 5.021187 1.316147 0.000000 14 H 6.044318 2.091907 1.073377 0.000000 15 H 4.871508 2.092551 1.074652 1.824695 0.000000 16 H 4.875447 1.076938 2.072569 2.416145 3.042222 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956740 0.218248 0.146600 2 1 0 -2.975763 1.292681 0.157040 3 1 0 -3.873173 -0.276336 0.406743 4 6 0 -0.544062 0.171668 -0.526693 5 1 0 -0.649635 1.248934 -0.597929 6 1 0 -0.210454 -0.192128 -1.493542 7 6 0 0.544062 -0.171668 0.526693 8 1 0 0.649635 -1.248934 0.597929 9 1 0 0.210454 0.192128 1.493542 10 6 0 -1.870342 -0.453592 -0.170597 11 1 0 -1.889928 -1.530351 -0.169400 12 6 0 1.870342 0.453592 0.170597 13 6 0 2.956740 -0.218248 -0.146600 14 1 0 3.873173 0.276336 -0.406743 15 1 0 2.975763 -1.292681 -0.157040 16 1 0 1.889928 1.530351 0.169400 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9115300 1.3635812 1.3463316 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17277 -11.17256 -11.16819 -11.16799 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05403 -0.97644 -0.86631 Alpha occ. eigenvalues -- -0.76234 -0.75261 -0.65911 -0.63808 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56541 -0.52796 -0.49667 -0.48258 Alpha occ. eigenvalues -- -0.46367 -0.37254 -0.35299 Alpha virt. eigenvalues -- 0.18372 0.19658 0.28206 0.28620 0.30477 Alpha virt. eigenvalues -- 0.32313 0.33424 0.34209 0.37388 0.37412 Alpha virt. eigenvalues -- 0.37826 0.39231 0.43788 0.51319 0.53015 Alpha virt. eigenvalues -- 0.60386 0.60433 0.85540 0.90355 0.92873 Alpha virt. eigenvalues -- 0.94070 0.98693 0.99998 1.01560 1.01843 Alpha virt. eigenvalues -- 1.09464 1.10509 1.11893 1.12369 1.12452 Alpha virt. eigenvalues -- 1.19321 1.21488 1.27306 1.30315 1.33136 Alpha virt. eigenvalues -- 1.36152 1.36845 1.39496 1.39602 1.42244 Alpha virt. eigenvalues -- 1.43027 1.46181 1.62117 1.66281 1.72132 Alpha virt. eigenvalues -- 1.76256 1.81087 1.98569 2.16343 2.22769 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195530 0.399798 0.396009 -0.080074 0.001785 0.000947 2 H 0.399798 0.469529 -0.021668 -0.001949 0.002263 0.000058 3 H 0.396009 -0.021668 0.466148 0.002628 0.000055 -0.000059 4 C -0.080074 -0.001949 0.002628 5.462809 0.391647 0.382635 5 H 0.001785 0.002263 0.000055 0.391647 0.499287 -0.022584 6 H 0.000947 0.000058 -0.000059 0.382635 -0.022584 0.501029 7 C 0.000763 0.000056 -0.000070 0.234659 -0.043486 -0.049123 8 H 0.000182 0.000003 0.000000 -0.043486 0.002812 -0.001046 9 H 0.000915 0.000061 -0.000010 -0.049123 -0.001046 0.003367 10 C 0.544599 -0.054802 -0.051141 0.273851 -0.049634 -0.045540 11 H -0.040986 0.002310 -0.002116 -0.040157 0.002212 -0.000550 12 C -0.000055 -0.000001 0.000001 -0.082106 -0.000106 0.000961 13 C 0.000000 0.000000 0.000000 0.000763 0.000182 0.000915 14 H 0.000000 0.000000 0.000000 -0.000070 0.000000 -0.000010 15 H 0.000000 0.000000 0.000000 0.000056 0.000003 0.000061 16 H 0.000002 0.000000 0.000000 -0.000141 0.001406 0.000209 7 8 9 10 11 12 1 C 0.000763 0.000182 0.000915 0.544599 -0.040986 -0.000055 2 H 0.000056 0.000003 0.000061 -0.054802 0.002310 -0.000001 3 H -0.000070 0.000000 -0.000010 -0.051141 -0.002116 0.000001 4 C 0.234659 -0.043486 -0.049123 0.273851 -0.040157 -0.082106 5 H -0.043486 0.002812 -0.001046 -0.049634 0.002212 -0.000106 6 H -0.049123 -0.001046 0.003367 -0.045540 -0.000550 0.000961 7 C 5.462809 0.391647 0.382635 -0.082106 -0.000141 0.273851 8 H 0.391647 0.499287 -0.022584 -0.000106 0.001406 -0.049634 9 H 0.382635 -0.022584 0.501029 0.000961 0.000209 -0.045540 10 C -0.082106 -0.000106 0.000961 5.268738 0.398235 0.004453 11 H -0.000141 0.001406 0.000209 0.398235 0.459331 -0.000032 12 C 0.273851 -0.049634 -0.045540 0.004453 -0.000032 5.268738 13 C -0.080074 0.001785 0.000947 -0.000055 0.000002 0.544599 14 H 0.002628 0.000055 -0.000059 0.000001 0.000000 -0.051141 15 H -0.001949 0.002263 0.000058 -0.000001 0.000000 -0.054802 16 H -0.040157 0.002212 -0.000550 -0.000032 0.000000 0.398235 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000002 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000763 -0.000070 0.000056 -0.000141 5 H 0.000182 0.000000 0.000003 0.001406 6 H 0.000915 -0.000010 0.000061 0.000209 7 C -0.080074 0.002628 -0.001949 -0.040157 8 H 0.001785 0.000055 0.002263 0.002212 9 H 0.000947 -0.000059 0.000058 -0.000550 10 C -0.000055 0.000001 -0.000001 -0.000032 11 H 0.000002 0.000000 0.000000 0.000000 12 C 0.544599 -0.051141 -0.054802 0.398235 13 C 5.195530 0.396009 0.399798 -0.040986 14 H 0.396009 0.466148 -0.021668 -0.002116 15 H 0.399798 -0.021668 0.469529 0.002310 16 H -0.040986 -0.002116 0.002310 0.459331 Mulliken charges: 1 1 C -0.419415 2 H 0.204343 3 H 0.210223 4 C -0.451941 5 H 0.215204 6 H 0.228729 7 C -0.451941 8 H 0.215204 9 H 0.228729 10 C -0.207420 11 H 0.220278 12 C -0.207420 13 C -0.419415 14 H 0.210223 15 H 0.204343 16 H 0.220278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004850 4 C -0.008008 7 C -0.008008 10 C 0.012858 12 C 0.012858 13 C -0.004850 Electronic spatial extent (au): = 910.4143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9008 YY= -36.1968 ZZ= -42.0915 XY= -0.0340 XZ= -1.6315 YZ= 0.2528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1622 YY= 2.8662 ZZ= -3.0284 XY= -0.0340 XZ= -1.6315 YZ= 0.2528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.4016 YYYY= -93.2299 ZZZZ= -87.7652 XXXY= 3.9810 XXXZ= -36.3245 YYYX= -1.7278 YYYZ= 0.1596 ZZZX= -1.1073 ZZZY= 1.3078 XXYY= -183.2361 XXZZ= -217.9424 YYZZ= -33.4132 XXYZ= -1.1452 YYXZ= -0.6529 ZZXY= -0.2096 N-N= 2.130876201454D+02 E-N=-9.643497946034D+02 KE= 2.312826605402D+02 Symmetry AG KE= 1.171598985660D+02 Symmetry AU KE= 1.141227619742D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\03-Feb-2014\0\\# op t rhf/3-21g geom=connectivity\\APP 1,5 HEXADIENE- OPTIMIZATION\\0,1\C, -2.956740022,0.2182481526,0.146600263\H,-2.975763314,1.2926814813,0.15 7040083\H,-3.8731734547,-0.2763356521,0.4067429879\C,-0.5440623349,0.1 716676232,-0.5266926646\H,-0.6496352333,1.2489339305,-0.5979288136\H,- 0.2104537954,-0.1921284487,-1.4935424091\C,0.5440623349,-0.1716676232, 0.5266926646\H,0.6496352333,-1.2489339305,0.5979288136\H,0.2104537954, 0.1921284487,1.4935424091\C,-1.8703421819,-0.4535915718,-0.1705971528\ H,-1.889927612,-1.5303508002,-0.1693997733\C,1.8703421819,0.4535915718 ,0.1705971528\C,2.956740022,-0.2182481526,-0.146600263\H,3.8731734547, 0.2763356521,-0.4067429879\H,2.975763314,-1.2926814813,-0.157040083\H, 1.889927612,1.5303508002,0.1693997733\\Version=EM64M-G09RevD.01\State= 1-AG\HF=-231.6925352\RMSD=2.894e-09\RMSF=2.664e-05\Dipole=0.,0.,0.\Qua drupole=0.1205926,2.1309809,-2.2515735,-0.0252495,-1.2129809,0.187984\ PG=CI [X(C6H10)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 13:07:03 2014.