Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11724. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 21-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\1-5-hexadiene\Cope_1_5_hex adiene_anti_b3lyp_6-31Gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.83416 0.52006 0.37963 H -1.82079 0.75774 1.44504 C -0.69327 -0.33423 -0.11051 H -0.82584 -0.5571 -1.17804 H -0.69477 -1.29993 0.41682 C 0.69327 0.33423 0.11051 H 0.69477 1.29993 -0.41682 H 0.82584 0.5571 1.17804 C 1.83416 -0.52006 -0.37963 H 1.82079 -0.75774 -1.44504 C 2.82212 -1.0007 0.38444 H 3.61684 -1.6181 -0.02365 H 2.87459 -0.79025 1.4504 C -2.82212 1.0007 -0.38444 H -3.61684 1.6181 0.02365 H -2.87459 0.79025 -1.4504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 estimate D2E/DX2 ! ! R2 R(1,3) 1.5072 estimate D2E/DX2 ! ! R3 R(1,14) 1.3382 estimate D2E/DX2 ! ! R4 R(3,4) 1.0986 estimate D2E/DX2 ! ! R5 R(3,5) 1.1003 estimate D2E/DX2 ! ! R6 R(3,6) 1.5551 estimate D2E/DX2 ! ! R7 R(6,7) 1.1003 estimate D2E/DX2 ! ! R8 R(6,8) 1.0986 estimate D2E/DX2 ! ! R9 R(6,9) 1.5072 estimate D2E/DX2 ! ! R10 R(9,10) 1.0917 estimate D2E/DX2 ! ! R11 R(9,11) 1.3382 estimate D2E/DX2 ! ! R12 R(11,12) 1.086 estimate D2E/DX2 ! ! R13 R(11,13) 1.0878 estimate D2E/DX2 ! ! R14 R(14,15) 1.086 estimate D2E/DX2 ! ! R15 R(14,16) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5633 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.2124 estimate D2E/DX2 ! ! A3 A(3,1,14) 125.2209 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.8554 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.9122 estimate D2E/DX2 ! ! A6 A(1,3,6) 112.6477 estimate D2E/DX2 ! ! A7 A(4,3,5) 106.7081 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4461 estimate D2E/DX2 ! ! A9 A(5,3,6) 108.0821 estimate D2E/DX2 ! ! A10 A(3,6,7) 108.0821 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4461 estimate D2E/DX2 ! ! A12 A(3,6,9) 112.6477 estimate D2E/DX2 ! ! A13 A(7,6,8) 106.7081 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.9122 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.8554 estimate D2E/DX2 ! ! A16 A(6,9,10) 115.5633 estimate D2E/DX2 ! ! A17 A(6,9,11) 125.2209 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.2124 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.9991 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.7094 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2912 estimate D2E/DX2 ! ! A22 A(1,14,15) 121.9991 estimate D2E/DX2 ! ! A23 A(1,14,16) 121.7094 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2912 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 177.1631 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 60.0395 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -60.5468 estimate D2E/DX2 ! ! D4 D(14,1,3,4) -3.514 estimate D2E/DX2 ! ! D5 D(14,1,3,5) -120.6376 estimate D2E/DX2 ! ! D6 D(14,1,3,6) 118.7761 estimate D2E/DX2 ! ! D7 D(2,1,14,15) -0.3013 estimate D2E/DX2 ! ! D8 D(2,1,14,16) 179.9322 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -179.6015 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 0.6321 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -58.3695 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 57.4797 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 64.1508 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) -57.4797 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -64.1508 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 58.3695 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 60.5468 estimate D2E/DX2 ! ! D21 D(3,6,9,11) -118.7761 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -60.0395 estimate D2E/DX2 ! ! D23 D(7,6,9,11) 120.6376 estimate D2E/DX2 ! ! D24 D(8,6,9,10) -177.1631 estimate D2E/DX2 ! ! D25 D(8,6,9,11) 3.514 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 179.6015 estimate D2E/DX2 ! ! D27 D(6,9,11,13) -0.6321 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.3013 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9322 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 -1.834158 0.520057 0.379626 2 1 0 -1.820793 0.757744 1.445043 3 6 0 -0.693271 -0.334229 -0.110509 4 1 0 -0.825843 -0.557099 -1.178038 5 1 0 -0.694774 -1.299929 0.416819 6 6 0 0.693271 0.334229 0.110509 7 1 0 0.694774 1.299929 -0.416819 8 1 0 0.825843 0.557099 1.178038 9 6 0 1.834158 -0.520057 -0.379626 10 1 0 1.820793 -0.757744 -1.445043 11 6 0 2.822119 -1.000698 0.384440 12 1 0 3.616843 -1.618101 -0.023650 13 1 0 2.874590 -0.790249 1.450402 14 6 0 -2.822119 1.000698 -0.384440 15 1 0 -3.616843 1.618101 0.023650 16 1 0 -2.874590 0.790249 -1.450402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091690 0.000000 3 C 1.507203 2.209854 0.000000 4 H 2.145526 3.098273 1.098574 0.000000 5 H 2.147540 2.561090 1.100297 1.764241 0.000000 6 C 2.548500 2.877649 1.555052 2.182322 2.165865 7 H 2.763697 3.176251 2.165865 2.517993 3.063505 8 H 2.777487 2.667626 2.182322 3.085547 2.517993 9 C 3.887780 4.280287 2.548500 2.777487 2.763697 10 H 4.280287 4.889831 2.877649 2.667626 3.176251 11 C 4.898330 5.076773 3.612081 3.993213 3.529749 12 H 5.869221 6.113066 4.498106 4.711241 4.345720 13 H 5.003575 4.943979 3.920973 4.544915 3.750790 14 C 1.338238 2.099688 2.527660 2.653611 3.234270 15 H 2.123767 2.446706 3.518077 3.737009 4.148249 16 H 2.122381 3.081419 2.796053 2.467163 3.550627 6 7 8 9 10 6 C 0.000000 7 H 1.100297 0.000000 8 H 1.098574 1.764241 0.000000 9 C 1.507203 2.147540 2.145526 0.000000 10 H 2.209854 2.561090 3.098273 1.091690 0.000000 11 C 2.527660 3.234270 2.653611 1.338238 2.099688 12 H 3.518077 4.148249 3.737009 2.123767 2.446706 13 H 2.796053 3.550627 2.467163 2.122381 3.081419 14 C 3.612081 3.529749 3.993213 4.898330 5.076773 15 H 4.498106 4.345720 4.711241 5.869221 6.113066 16 H 3.920973 3.750790 4.544915 5.003575 4.943979 11 12 13 14 15 11 C 0.000000 12 H 1.085960 0.000000 13 H 1.087803 1.846377 0.000000 14 C 6.037731 6.960497 6.247130 0.000000 15 H 6.960497 7.924736 7.069262 1.085960 0.000000 16 H 6.247130 7.069262 6.630663 1.087803 1.846377 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 -1.834158 0.520057 0.379626 2 1 0 -1.820793 0.757744 1.445043 3 6 0 -0.693271 -0.334229 -0.110509 4 1 0 -0.825843 -0.557099 -1.178038 5 1 0 -0.694774 -1.299929 0.416819 6 6 0 0.693271 0.334229 0.110509 7 1 0 0.694774 1.299929 -0.416819 8 1 0 0.825843 0.557099 1.178038 9 6 0 1.834158 -0.520057 -0.379626 10 1 0 1.820793 -0.757744 -1.445043 11 6 0 2.822119 -1.000698 0.384440 12 1 0 3.616843 -1.618101 -0.023650 13 1 0 2.874590 -0.790249 1.450402 14 6 0 -2.822119 1.000698 -0.384440 15 1 0 -3.616843 1.618101 0.023650 16 1 0 -2.874590 0.790249 -1.450402 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2199008 1.3272720 1.3069791 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9945827589 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= 2.48D-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 (AG) (AU) (AG) (AU) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611614655 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18819 -10.18814 -10.18794 -10.18781 -10.17682 Alpha occ. eigenvalues -- -10.17682 -0.80702 -0.76675 -0.70809 -0.63040 Alpha occ. eigenvalues -- -0.55591 -0.54788 -0.47407 -0.45750 -0.43849 Alpha occ. eigenvalues -- -0.40086 -0.39964 -0.37900 -0.35100 -0.33848 Alpha occ. eigenvalues -- -0.32934 -0.25850 -0.24595 Alpha virt. eigenvalues -- 0.01867 0.02623 0.10997 0.11406 0.12827 Alpha virt. eigenvalues -- 0.14723 0.15080 0.15819 0.18721 0.18740 Alpha virt. eigenvalues -- 0.19108 0.20540 0.24114 0.29595 0.31068 Alpha virt. eigenvalues -- 0.37420 0.37629 0.48826 0.51756 0.52990 Alpha virt. eigenvalues -- 0.53138 0.54802 0.57929 0.60467 0.60632 Alpha virt. eigenvalues -- 0.65020 0.66904 0.67671 0.68500 0.70153 Alpha virt. eigenvalues -- 0.74387 0.76172 0.79329 0.83459 0.84976 Alpha virt. eigenvalues -- 0.86754 0.87543 0.90120 0.90142 0.93156 Alpha virt. eigenvalues -- 0.93302 0.95858 0.96584 0.99247 1.10156 Alpha virt. eigenvalues -- 1.17118 1.18505 1.30297 1.30556 1.33442 Alpha virt. eigenvalues -- 1.37841 1.47320 1.48609 1.60970 1.61960 Alpha virt. eigenvalues -- 1.67741 1.71130 1.75208 1.85237 1.89987 Alpha virt. eigenvalues -- 1.91146 1.93760 1.98729 1.99730 2.01659 Alpha virt. eigenvalues -- 2.08445 2.13235 2.19749 2.22937 2.24911 Alpha virt. eigenvalues -- 2.34542 2.35526 2.41306 2.45744 2.51813 Alpha virt. eigenvalues -- 2.59289 2.61264 2.77840 2.78308 2.84681 Alpha virt. eigenvalues -- 2.93096 4.10175 4.12599 4.18444 4.32037 Alpha virt. eigenvalues -- 4.39348 4.51243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.773496 0.367004 0.387578 -0.037674 -0.032226 -0.040533 2 H 0.367004 0.609151 -0.056750 0.005345 -0.001905 -0.002084 3 C 0.387578 -0.056750 5.055579 0.367633 0.362912 0.350549 4 H -0.037674 0.005345 0.367633 0.597381 -0.035457 -0.038213 5 H -0.032226 -0.001905 0.362912 -0.035457 0.595760 -0.043692 6 C -0.040533 -0.002084 0.350549 -0.038213 -0.043692 5.055579 7 H 0.000581 -0.000169 -0.043692 -0.004502 0.006193 0.362912 8 H -0.002015 0.004005 -0.038213 0.005267 -0.004502 0.367633 9 C 0.003853 0.000029 -0.040533 -0.002015 0.000581 0.387578 10 H 0.000029 0.000006 -0.002084 0.004005 -0.000169 -0.056750 11 C -0.000043 0.000000 -0.001528 0.000078 0.001616 -0.032163 12 H 0.000002 0.000000 -0.000100 0.000005 -0.000048 0.004817 13 H -0.000007 0.000000 0.000182 0.000019 0.000062 -0.012153 14 C 0.682849 -0.047172 -0.032163 -0.006690 0.000800 -0.001528 15 H -0.024709 -0.007953 0.004817 0.000054 -0.000202 -0.000100 16 H -0.034914 0.006012 -0.012153 0.006953 0.000150 0.000182 7 8 9 10 11 12 1 C 0.000581 -0.002015 0.003853 0.000029 -0.000043 0.000002 2 H -0.000169 0.004005 0.000029 0.000006 0.000000 0.000000 3 C -0.043692 -0.038213 -0.040533 -0.002084 -0.001528 -0.000100 4 H -0.004502 0.005267 -0.002015 0.004005 0.000078 0.000005 5 H 0.006193 -0.004502 0.000581 -0.000169 0.001616 -0.000048 6 C 0.362912 0.367633 0.387578 -0.056750 -0.032163 0.004817 7 H 0.595760 -0.035457 -0.032226 -0.001905 0.000800 -0.000202 8 H -0.035457 0.597381 -0.037674 0.005345 -0.006690 0.000054 9 C -0.032226 -0.037674 4.773496 0.367004 0.682849 -0.024709 10 H -0.001905 0.005345 0.367004 0.609151 -0.047172 -0.007953 11 C 0.000800 -0.006690 0.682849 -0.047172 5.008676 0.365557 12 H -0.000202 0.000054 -0.024709 -0.007953 0.365557 0.567766 13 H 0.000150 0.006953 -0.034914 0.006012 0.368736 -0.043997 14 C 0.001616 0.000078 -0.000043 0.000000 -0.000001 0.000000 15 H -0.000048 0.000005 0.000002 0.000000 0.000000 0.000000 16 H 0.000062 0.000019 -0.000007 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000007 0.682849 -0.024709 -0.034914 2 H 0.000000 -0.047172 -0.007953 0.006012 3 C 0.000182 -0.032163 0.004817 -0.012153 4 H 0.000019 -0.006690 0.000054 0.006953 5 H 0.000062 0.000800 -0.000202 0.000150 6 C -0.012153 -0.001528 -0.000100 0.000182 7 H 0.000150 0.001616 -0.000048 0.000062 8 H 0.006953 0.000078 0.000005 0.000019 9 C -0.034914 -0.000043 0.000002 -0.000007 10 H 0.006012 0.000000 0.000000 0.000000 11 C 0.368736 -0.000001 0.000000 0.000000 12 H -0.043997 0.000000 0.000000 0.000000 13 H 0.574166 0.000000 0.000000 0.000000 14 C 0.000000 5.008676 0.365557 0.368736 15 H 0.000000 0.365557 0.567766 -0.043997 16 H 0.000000 0.368736 -0.043997 0.574166 Mulliken charges: 1 1 C -0.043271 2 H 0.124481 3 C -0.302034 4 H 0.137811 5 H 0.150127 6 C -0.302034 7 H 0.150127 8 H 0.137811 9 C -0.043271 10 H 0.124481 11 C -0.340715 12 H 0.138809 13 H 0.134792 14 C -0.340715 15 H 0.138809 16 H 0.134792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081210 3 C -0.014096 6 C -0.014096 9 C 0.081210 11 C -0.067114 14 C -0.067114 Electronic spatial extent (au): = 930.7379 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= -39.2415 YY= -39.5841 ZZ= -35.8743 XY= -1.5885 XZ= 0.2614 YZ= 0.6673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0082 YY= -1.3508 ZZ= 2.3590 XY= -1.5885 XZ= 0.2614 YZ= 0.6673 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= -996.8861 YYYY= -185.9814 ZZZZ= -101.5552 XXXY= 102.0920 XXXZ= -18.9162 YYYX= 150.3342 YYYZ= 5.9065 ZZZX= -21.3199 ZZZY= 5.6683 XXYY= -187.0357 XXZZ= -175.0662 YYZZ= -47.9399 XXYZ= 4.9995 YYXZ= -12.6520 ZZXY= 46.0473 N-N= 2.109945827589D+02 E-N=-9.639175434709D+02 KE= 2.321748398721D+02 Symmetry AG KE= 1.176489613125D+02 Symmetry AU KE= 1.145258785596D+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 -0.002290679 0.000569412 -0.003787857 2 1 -0.000397448 0.000263270 -0.000070641 3 6 0.001660003 0.001587747 0.000241474 4 1 -0.000158748 0.000109397 0.000495182 5 1 -0.000172680 0.000499569 -0.000130908 6 6 -0.001660003 -0.001587747 -0.000241474 7 1 0.000172680 -0.000499569 0.000130908 8 1 0.000158748 -0.000109397 -0.000495182 9 6 0.002290679 -0.000569412 0.003787857 10 1 0.000397448 -0.000263270 0.000070641 11 6 -0.004284558 0.001984609 -0.003186393 12 1 0.000259875 -0.000286205 -0.000642203 13 1 -0.000303137 0.000302163 0.000388676 14 6 0.004284558 -0.001984609 0.003186393 15 1 -0.000259875 0.000286205 0.000642203 16 1 0.000303137 -0.000302163 -0.000388676 ------------------------------------------------------------------- Cartesian Forces: Max 0.004284558 RMS 0.001573355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005877365 RMS 0.001160885 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00671 0.00671 0.01601 0.01601 Eigenvalues --- 0.02906 0.02906 0.02906 0.02906 0.04041 Eigenvalues --- 0.04041 0.05407 0.05407 0.09327 0.09327 Eigenvalues --- 0.12839 0.12839 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.21946 Eigenvalues --- 0.22000 0.22000 0.27226 0.31633 0.31633 Eigenvalues --- 0.33649 0.33649 0.33840 0.33840 0.34618 Eigenvalues --- 0.34618 0.35068 0.35068 0.35284 0.35284 Eigenvalues --- 0.57602 0.57602 RFO step: Lambda=-2.05388907D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00731439 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 9.94D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06300 -0.00002 0.00000 -0.00005 -0.00005 2.06295 R2 2.84820 -0.00204 0.00000 -0.00644 -0.00644 2.84176 R3 2.52890 -0.00588 0.00000 -0.01020 -0.01020 2.51870 R4 2.07600 -0.00048 0.00000 -0.00143 -0.00143 2.07457 R5 2.07926 -0.00050 0.00000 -0.00149 -0.00149 2.07777 R6 2.93862 -0.00312 0.00000 -0.01143 -0.01143 2.92719 R7 2.07926 -0.00050 0.00000 -0.00149 -0.00149 2.07777 R8 2.07600 -0.00048 0.00000 -0.00143 -0.00143 2.07457 R9 2.84820 -0.00204 0.00000 -0.00644 -0.00644 2.84176 R10 2.06300 -0.00002 0.00000 -0.00005 -0.00005 2.06295 R11 2.52890 -0.00588 0.00000 -0.01020 -0.01020 2.51870 R12 2.05217 0.00059 0.00000 0.00168 0.00168 2.05385 R13 2.05565 0.00042 0.00000 0.00121 0.00121 2.05686 R14 2.05217 0.00059 0.00000 0.00168 0.00168 2.05385 R15 2.05565 0.00042 0.00000 0.00121 0.00121 2.05686 A1 2.01696 0.00052 0.00000 0.00319 0.00319 2.02015 A2 2.08065 -0.00048 0.00000 -0.00301 -0.00301 2.07764 A3 2.18552 -0.00004 0.00000 -0.00020 -0.00020 2.18532 A4 1.91734 -0.00004 0.00000 -0.00081 -0.00081 1.91653 A5 1.91833 -0.00007 0.00000 -0.00172 -0.00172 1.91661 A6 1.96607 -0.00026 0.00000 -0.00140 -0.00140 1.96467 A7 1.86241 -0.00002 0.00000 0.00075 0.00075 1.86316 A8 1.91019 0.00024 0.00000 0.00221 0.00221 1.91241 A9 1.88639 0.00017 0.00000 0.00113 0.00112 1.88751 A10 1.88639 0.00017 0.00000 0.00113 0.00112 1.88751 A11 1.91019 0.00024 0.00000 0.00221 0.00221 1.91241 A12 1.96607 -0.00026 0.00000 -0.00140 -0.00140 1.96467 A13 1.86241 -0.00002 0.00000 0.00075 0.00075 1.86316 A14 1.91833 -0.00007 0.00000 -0.00172 -0.00172 1.91661 A15 1.91734 -0.00004 0.00000 -0.00081 -0.00081 1.91653 A16 2.01696 0.00052 0.00000 0.00319 0.00319 2.02015 A17 2.18552 -0.00004 0.00000 -0.00020 -0.00020 2.18532 A18 2.08065 -0.00048 0.00000 -0.00301 -0.00301 2.07764 A19 2.12929 -0.00036 0.00000 -0.00222 -0.00222 2.12707 A20 2.12423 -0.00023 0.00000 -0.00141 -0.00141 2.12282 A21 2.02966 0.00058 0.00000 0.00362 0.00362 2.03329 A22 2.12929 -0.00036 0.00000 -0.00222 -0.00222 2.12707 A23 2.12423 -0.00023 0.00000 -0.00141 -0.00141 2.12282 A24 2.02966 0.00058 0.00000 0.00362 0.00362 2.03329 D1 3.09208 -0.00006 0.00000 -0.00213 -0.00213 3.08995 D2 1.04789 0.00003 0.00000 -0.00154 -0.00154 1.04635 D3 -1.05674 0.00003 0.00000 -0.00084 -0.00084 -1.05758 D4 -0.06133 -0.00009 0.00000 -0.00363 -0.00363 -0.06496 D5 -2.10552 0.00000 0.00000 -0.00305 -0.00305 -2.10857 D6 2.07303 0.00000 0.00000 -0.00234 -0.00234 2.07069 D7 -0.00526 -0.00003 0.00000 -0.00153 -0.00153 -0.00679 D8 3.14041 0.00000 0.00000 -0.00044 -0.00044 3.13997 D9 -3.13464 -0.00001 0.00000 -0.00001 -0.00002 -3.13465 D10 0.01103 0.00002 0.00000 0.00107 0.00107 0.01210 D11 -1.01874 -0.00013 0.00000 -0.00229 -0.00229 -1.02103 D12 1.00321 0.00006 0.00000 0.00041 0.00041 1.00362 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11964 -0.00020 0.00000 -0.00269 -0.00270 1.11695 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00321 -0.00006 0.00000 -0.00041 -0.00041 -1.00362 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11964 0.00020 0.00000 0.00269 0.00270 -1.11695 D19 1.01874 0.00013 0.00000 0.00229 0.00229 1.02103 D20 1.05674 -0.00003 0.00000 0.00084 0.00084 1.05758 D21 -2.07303 0.00000 0.00000 0.00234 0.00234 -2.07069 D22 -1.04789 -0.00003 0.00000 0.00154 0.00154 -1.04635 D23 2.10552 0.00000 0.00000 0.00305 0.00305 2.10857 D24 -3.09208 0.00006 0.00000 0.00213 0.00213 -3.08995 D25 0.06133 0.00009 0.00000 0.00363 0.00363 0.06496 D26 3.13464 0.00001 0.00000 0.00001 0.00002 3.13465 D27 -0.01103 -0.00002 0.00000 -0.00107 -0.00107 -0.01210 D28 0.00526 0.00003 0.00000 0.00153 0.00153 0.00679 D29 -3.14041 0.00000 0.00000 0.00044 0.00044 -3.13997 Item Value Threshold Converged? Maximum Force 0.005877 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.024091 0.001800 NO RMS Displacement 0.007314 0.001200 NO Predicted change in Energy=-1.027640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828641 0.517563 0.378664 2 1 0 -1.818663 0.756537 1.443805 3 6 0 -0.689908 -0.334201 -0.110396 4 1 0 -0.823835 -0.557759 -1.176833 5 1 0 -0.691882 -1.298321 0.418178 6 6 0 0.689908 0.334201 0.110396 7 1 0 0.691882 1.298321 -0.418178 8 1 0 0.823835 0.557759 1.176833 9 6 0 1.828641 -0.517563 -0.378664 10 1 0 1.818663 -0.756537 -1.443805 11 6 0 2.811507 -0.997588 0.382922 12 1 0 3.606357 -1.614809 -0.027561 13 1 0 2.861841 -0.787022 1.449617 14 6 0 -2.811507 0.997588 -0.382922 15 1 0 -3.606357 1.614809 0.027561 16 1 0 -2.861841 0.787022 -1.449617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091665 0.000000 3 C 1.503793 2.208922 0.000000 4 H 2.141383 3.095932 1.097817 0.000000 5 H 2.142713 2.558122 1.099510 1.763492 0.000000 6 C 2.539425 2.872155 1.549001 2.178065 2.160834 7 H 2.756370 3.172277 2.160834 2.513561 3.058896 8 H 2.770255 2.663378 2.178065 3.082035 2.513561 9 C 3.875660 4.271715 2.539425 2.770255 2.756370 10 H 4.271715 4.884446 2.872155 2.663378 3.172277 11 C 4.881257 5.063684 3.597687 3.980200 3.516449 12 H 5.852455 6.100741 4.483828 4.697316 4.332863 13 H 4.984928 4.928461 3.905587 4.531557 3.735537 14 C 1.332840 2.093030 2.519745 2.645797 3.225798 15 H 2.118371 2.436848 3.510462 3.730020 4.139212 16 H 2.117244 3.075881 2.787104 2.456892 3.542039 6 7 8 9 10 6 C 0.000000 7 H 1.099510 0.000000 8 H 1.097817 1.763492 0.000000 9 C 1.503793 2.142713 2.141383 0.000000 10 H 2.208922 2.558122 3.095932 1.091665 0.000000 11 C 2.519745 3.225798 2.645797 1.332840 2.093030 12 H 3.510462 4.139212 3.730020 2.118371 2.436848 13 H 2.787104 3.542039 2.456892 2.117244 3.075881 14 C 3.597687 3.516449 3.980200 4.881257 5.063684 15 H 4.483828 4.332863 4.697316 5.852455 6.100741 16 H 3.905587 3.735537 4.531557 4.984928 4.928461 11 12 13 14 15 11 C 0.000000 12 H 1.086851 0.000000 13 H 1.088444 1.849755 0.000000 14 C 6.015441 6.938291 6.223336 0.000000 15 H 6.938291 7.902956 7.044758 1.086851 0.000000 16 H 6.223336 7.044758 6.606339 1.088444 1.849755 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 -1.828641 0.517563 0.378664 2 1 0 -1.818663 0.756537 1.443805 3 6 0 -0.689908 -0.334201 -0.110396 4 1 0 -0.823835 -0.557759 -1.176833 5 1 0 -0.691882 -1.298321 0.418178 6 6 0 0.689908 0.334201 0.110396 7 1 0 0.691882 1.298321 -0.418178 8 1 0 0.823835 0.557759 1.176833 9 6 0 1.828641 -0.517563 -0.378664 10 1 0 1.818663 -0.756537 -1.443805 11 6 0 2.811507 -0.997588 0.382922 12 1 0 3.606357 -1.614809 -0.027561 13 1 0 2.861841 -0.787022 1.449617 14 6 0 -2.811507 0.997588 -0.382922 15 1 0 -3.606357 1.614809 0.027561 16 1 0 -2.861841 0.787022 -1.449617 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2651864 1.3364798 1.3159761 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5598790525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\1-5-hexadiene\Cope_1_5_hexadiene_anti_b3lyp_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000033 -0.000028 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706975 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 0.000292940 -0.000363741 0.000086817 2 1 -0.000009473 0.000014900 0.000116032 3 6 0.000602428 0.000391605 0.000340717 4 1 -0.000104039 -0.000081283 -0.000010335 5 1 -0.000059836 -0.000142170 -0.000048551 6 6 -0.000602428 -0.000391605 -0.000340717 7 1 0.000059836 0.000142170 0.000048551 8 1 0.000104039 0.000081283 0.000010335 9 6 -0.000292940 0.000363741 -0.000086817 10 1 0.000009473 -0.000014900 -0.000116032 11 6 0.000618210 -0.000357035 0.000248953 12 1 0.000019550 -0.000027882 0.000053298 13 1 0.000063197 -0.000016689 0.000043567 14 6 -0.000618210 0.000357035 -0.000248953 15 1 -0.000019550 0.000027882 -0.000053298 16 1 -0.000063197 0.000016689 -0.000043567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618210 RMS 0.000249774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000859369 RMS 0.000185257 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.23D-05 DEPred=-1.03D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6254D-02 Trust test= 8.98D-01 RLast= 2.54D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00670 0.00671 0.01596 0.01597 Eigenvalues --- 0.02905 0.02906 0.02906 0.02907 0.04049 Eigenvalues --- 0.04054 0.05404 0.05441 0.09207 0.09320 Eigenvalues --- 0.12827 0.12831 0.15930 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.21897 0.21946 Eigenvalues --- 0.22000 0.22020 0.26580 0.31633 0.32269 Eigenvalues --- 0.33649 0.33721 0.33840 0.33871 0.34618 Eigenvalues --- 0.34639 0.35024 0.35068 0.35261 0.35284 Eigenvalues --- 0.57602 0.64388 RFO step: Lambda=-4.11065254D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.09458. Iteration 1 RMS(Cart)= 0.00142361 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00012 0.00000 0.00030 0.00030 2.06325 R2 2.84176 0.00030 0.00061 0.00011 0.00072 2.84248 R3 2.51870 0.00086 0.00096 0.00018 0.00114 2.51984 R4 2.07457 0.00004 0.00014 -0.00006 0.00007 2.07465 R5 2.07777 0.00010 0.00014 0.00010 0.00024 2.07801 R6 2.92719 -0.00013 0.00108 -0.00177 -0.00069 2.92650 R7 2.07777 0.00010 0.00014 0.00010 0.00024 2.07801 R8 2.07457 0.00004 0.00014 -0.00006 0.00007 2.07465 R9 2.84176 0.00030 0.00061 0.00011 0.00072 2.84248 R10 2.06295 0.00012 0.00000 0.00030 0.00030 2.06325 R11 2.51870 0.00086 0.00096 0.00018 0.00114 2.51984 R12 2.05385 0.00001 -0.00016 0.00022 0.00006 2.05391 R13 2.05686 0.00004 -0.00011 0.00025 0.00014 2.05700 R14 2.05385 0.00001 -0.00016 0.00022 0.00006 2.05391 R15 2.05686 0.00004 -0.00011 0.00025 0.00014 2.05700 A1 2.02015 -0.00015 -0.00030 -0.00026 -0.00056 2.01959 A2 2.07764 -0.00016 0.00028 -0.00102 -0.00074 2.07690 A3 2.18532 0.00031 0.00002 0.00127 0.00129 2.18661 A4 1.91653 -0.00015 0.00008 -0.00105 -0.00098 1.91555 A5 1.91661 -0.00008 0.00016 -0.00035 -0.00018 1.91643 A6 1.96467 0.00027 0.00013 0.00125 0.00138 1.96605 A7 1.86316 -0.00003 -0.00007 -0.00107 -0.00114 1.86201 A8 1.91241 0.00000 -0.00021 0.00053 0.00032 1.91273 A9 1.88751 -0.00002 -0.00011 0.00059 0.00048 1.88799 A10 1.88751 -0.00002 -0.00011 0.00059 0.00048 1.88799 A11 1.91241 0.00000 -0.00021 0.00053 0.00032 1.91273 A12 1.96467 0.00027 0.00013 0.00125 0.00138 1.96605 A13 1.86316 -0.00003 -0.00007 -0.00107 -0.00114 1.86201 A14 1.91661 -0.00008 0.00016 -0.00035 -0.00018 1.91643 A15 1.91653 -0.00015 0.00008 -0.00105 -0.00098 1.91555 A16 2.02015 -0.00015 -0.00030 -0.00026 -0.00056 2.01959 A17 2.18532 0.00031 0.00002 0.00127 0.00129 2.18661 A18 2.07764 -0.00016 0.00028 -0.00102 -0.00074 2.07690 A19 2.12707 0.00004 0.00021 -0.00006 0.00015 2.12722 A20 2.12282 0.00005 0.00013 0.00011 0.00024 2.12306 A21 2.03329 -0.00008 -0.00034 -0.00005 -0.00040 2.03289 A22 2.12707 0.00004 0.00021 -0.00006 0.00015 2.12722 A23 2.12282 0.00005 0.00013 0.00011 0.00024 2.12306 A24 2.03329 -0.00008 -0.00034 -0.00005 -0.00040 2.03289 D1 3.08995 -0.00009 0.00020 -0.00172 -0.00152 3.08843 D2 1.04635 0.00009 0.00015 0.00040 0.00055 1.04689 D3 -1.05758 -0.00001 0.00008 -0.00093 -0.00085 -1.05843 D4 -0.06496 -0.00009 0.00034 -0.00232 -0.00198 -0.06694 D5 -2.10857 0.00008 0.00029 -0.00020 0.00009 -2.10848 D6 2.07069 -0.00001 0.00022 -0.00154 -0.00131 2.06938 D7 -0.00679 0.00002 0.00014 0.00020 0.00034 -0.00644 D8 3.13997 0.00001 0.00004 0.00008 0.00012 3.14008 D9 -3.13465 0.00002 0.00000 0.00082 0.00082 -3.13384 D10 0.01210 0.00001 -0.00010 0.00069 0.00059 0.01269 D11 -1.02103 0.00006 0.00022 0.00077 0.00099 -1.02004 D12 1.00362 0.00001 -0.00004 0.00011 0.00007 1.00369 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11695 0.00005 0.00025 0.00066 0.00092 1.11787 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00362 -0.00001 0.00004 -0.00011 -0.00007 -1.00369 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11695 -0.00005 -0.00025 -0.00066 -0.00092 -1.11787 D19 1.02103 -0.00006 -0.00022 -0.00077 -0.00099 1.02004 D20 1.05758 0.00001 -0.00008 0.00093 0.00085 1.05843 D21 -2.07069 0.00001 -0.00022 0.00154 0.00131 -2.06938 D22 -1.04635 -0.00009 -0.00015 -0.00040 -0.00055 -1.04689 D23 2.10857 -0.00008 -0.00029 0.00020 -0.00009 2.10848 D24 -3.08995 0.00009 -0.00020 0.00172 0.00152 -3.08843 D25 0.06496 0.00009 -0.00034 0.00232 0.00198 0.06694 D26 3.13465 -0.00002 0.00000 -0.00082 -0.00082 3.13384 D27 -0.01210 -0.00001 0.00010 -0.00069 -0.00059 -0.01269 D28 0.00679 -0.00002 -0.00014 -0.00020 -0.00034 0.00644 D29 -3.13997 -0.00001 -0.00004 -0.00008 -0.00012 -3.14008 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.004133 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-3.076052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829812 0.517425 0.378289 2 1 0 -1.820310 0.756214 1.443640 3 6 0 -0.689907 -0.333942 -0.109904 4 1 0 -0.824571 -0.558407 -1.176098 5 1 0 -0.692249 -1.298291 0.418518 6 6 0 0.689907 0.333942 0.109904 7 1 0 0.692249 1.298291 -0.418518 8 1 0 0.824571 0.558407 1.176098 9 6 0 1.829812 -0.517425 -0.378289 10 1 0 1.820310 -0.756214 -1.443640 11 6 0 2.813216 -0.998200 0.383186 12 1 0 3.607873 -1.615519 -0.027607 13 1 0 2.864028 -0.788326 1.450068 14 6 0 -2.813216 0.998200 -0.383186 15 1 0 -3.607873 1.615519 0.027607 16 1 0 -2.864028 0.788326 -1.450068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091825 0.000000 3 C 1.504174 2.209015 0.000000 4 H 2.141038 3.095602 1.097857 0.000000 5 H 2.143010 2.558200 1.099638 1.762878 0.000000 6 C 2.540606 2.873735 1.548636 2.178012 2.160968 7 H 2.757797 3.174024 2.160968 2.514359 3.059362 8 H 2.771990 2.665727 2.178012 3.082170 2.514359 9 C 3.877650 4.273753 2.540606 2.771990 2.757797 10 H 4.273753 4.886505 2.873735 2.665727 3.174024 11 C 4.884143 5.066764 3.599479 3.982246 3.518464 12 H 5.855136 6.103676 4.485547 4.699264 4.334826 13 H 4.988570 4.932411 3.907741 4.533804 3.737816 14 C 1.333444 2.093254 2.521453 2.646969 3.227244 15 H 2.119031 2.436993 3.511956 3.731171 4.140528 16 H 2.117990 3.076349 2.789683 2.459296 3.544321 6 7 8 9 10 6 C 0.000000 7 H 1.099638 0.000000 8 H 1.097857 1.762878 0.000000 9 C 1.504174 2.143010 2.141038 0.000000 10 H 2.209015 2.558200 3.095602 1.091825 0.000000 11 C 2.521453 3.227244 2.646969 1.333444 2.093254 12 H 3.511956 4.140528 3.731171 2.119031 2.436993 13 H 2.789683 3.544321 2.459296 2.117990 3.076349 14 C 3.599479 3.518464 3.982246 4.884143 5.066764 15 H 4.485547 4.334826 4.699264 5.855136 6.103676 16 H 3.907741 3.737816 4.533804 4.988570 4.932411 11 12 13 14 15 11 C 0.000000 12 H 1.086883 0.000000 13 H 1.088516 1.849616 0.000000 14 C 6.019110 6.941783 6.227648 0.000000 15 H 6.941783 7.906305 7.048928 1.086883 0.000000 16 H 6.227648 7.048928 6.611147 1.088516 1.849616 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 -1.829812 0.517425 0.378289 2 1 0 -1.820310 0.756214 1.443640 3 6 0 -0.689907 -0.333942 -0.109904 4 1 0 -0.824571 -0.558407 -1.176098 5 1 0 -0.692249 -1.298291 0.418518 6 6 0 0.689907 0.333942 0.109904 7 1 0 0.692249 1.298291 -0.418518 8 1 0 0.824571 0.558407 1.176098 9 6 0 1.829812 -0.517425 -0.378289 10 1 0 1.820310 -0.756214 -1.443640 11 6 0 2.813216 -0.998200 0.383186 12 1 0 3.607873 -1.615519 -0.027607 13 1 0 2.864028 -0.788326 1.450068 14 6 0 -2.813216 0.998200 -0.383186 15 1 0 -3.607873 1.615519 0.027607 16 1 0 -2.864028 0.788326 -1.450068 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2707333 1.3349354 1.3145529 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4888177059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\1-5-hexadiene\Cope_1_5_hexadiene_anti_b3lyp_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000020 -0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710450 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 0.000045003 -0.000035545 -0.000004793 2 1 -0.000015580 0.000008932 0.000026900 3 6 0.000222351 0.000139615 0.000079031 4 1 -0.000025746 -0.000044816 -0.000043707 5 1 -0.000037783 -0.000036806 -0.000003588 6 6 -0.000222351 -0.000139615 -0.000079031 7 1 0.000037783 0.000036806 0.000003588 8 1 0.000025746 0.000044816 0.000043707 9 6 -0.000045003 0.000035545 0.000004793 10 1 0.000015580 -0.000008932 -0.000026900 11 6 0.000056682 -0.000041689 0.000020893 12 1 -0.000014139 0.000025438 0.000005297 13 1 0.000015247 -0.000011970 0.000001795 14 6 -0.000056682 0.000041689 -0.000020893 15 1 0.000014139 -0.000025438 -0.000005297 16 1 -0.000015247 0.000011970 -0.000001795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222351 RMS 0.000062435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145610 RMS 0.000029869 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= -3.47D-06 DEPred=-3.08D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-03 DXNew= 5.0454D-01 1.9676D-02 Trust test= 1.13D+00 RLast= 6.56D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00663 0.00671 0.01597 0.01607 Eigenvalues --- 0.02904 0.02906 0.02906 0.02941 0.04039 Eigenvalues --- 0.04079 0.05198 0.05399 0.08600 0.09337 Eigenvalues --- 0.12841 0.12901 0.15740 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16074 0.20715 0.21945 Eigenvalues --- 0.22000 0.22083 0.26540 0.31633 0.32351 Eigenvalues --- 0.33576 0.33649 0.33840 0.33917 0.34559 Eigenvalues --- 0.34618 0.35055 0.35068 0.35284 0.35343 Eigenvalues --- 0.57602 0.63798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.44114039D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15066 -0.15066 Iteration 1 RMS(Cart)= 0.00039774 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06325 0.00003 0.00005 0.00006 0.00011 2.06336 R2 2.84248 0.00002 0.00011 -0.00004 0.00007 2.84255 R3 2.51984 0.00007 0.00017 -0.00003 0.00014 2.51998 R4 2.07465 0.00005 0.00001 0.00017 0.00018 2.07483 R5 2.07801 0.00003 0.00004 0.00007 0.00011 2.07812 R6 2.92650 -0.00015 -0.00010 -0.00062 -0.00073 2.92577 R7 2.07801 0.00003 0.00004 0.00007 0.00011 2.07812 R8 2.07465 0.00005 0.00001 0.00017 0.00018 2.07483 R9 2.84248 0.00002 0.00011 -0.00004 0.00007 2.84255 R10 2.06325 0.00003 0.00005 0.00006 0.00011 2.06336 R11 2.51984 0.00007 0.00017 -0.00003 0.00014 2.51998 R12 2.05391 -0.00003 0.00001 -0.00008 -0.00008 2.05384 R13 2.05700 0.00000 0.00002 -0.00001 0.00002 2.05701 R14 2.05391 -0.00003 0.00001 -0.00008 -0.00008 2.05384 R15 2.05700 0.00000 0.00002 -0.00001 0.00002 2.05701 A1 2.01959 -0.00001 -0.00008 0.00008 0.00000 2.01959 A2 2.07690 -0.00004 -0.00011 -0.00017 -0.00028 2.07663 A3 2.18661 0.00004 0.00019 0.00009 0.00028 2.18689 A4 1.91555 -0.00001 -0.00015 0.00006 -0.00009 1.91546 A5 1.91643 -0.00003 -0.00003 -0.00030 -0.00033 1.91610 A6 1.96605 0.00002 0.00021 0.00003 0.00023 1.96629 A7 1.86201 -0.00002 -0.00017 -0.00027 -0.00044 1.86157 A8 1.91273 0.00001 0.00005 0.00023 0.00027 1.91300 A9 1.88799 0.00003 0.00007 0.00025 0.00032 1.88831 A10 1.88799 0.00003 0.00007 0.00025 0.00032 1.88831 A11 1.91273 0.00001 0.00005 0.00023 0.00027 1.91300 A12 1.96605 0.00002 0.00021 0.00003 0.00023 1.96629 A13 1.86201 -0.00002 -0.00017 -0.00027 -0.00044 1.86157 A14 1.91643 -0.00003 -0.00003 -0.00030 -0.00033 1.91610 A15 1.91555 -0.00001 -0.00015 0.00006 -0.00009 1.91546 A16 2.01959 -0.00001 -0.00008 0.00008 0.00000 2.01959 A17 2.18661 0.00004 0.00019 0.00009 0.00028 2.18689 A18 2.07690 -0.00004 -0.00011 -0.00017 -0.00028 2.07663 A19 2.12722 -0.00002 0.00002 -0.00015 -0.00013 2.12709 A20 2.12306 0.00003 0.00004 0.00017 0.00021 2.12327 A21 2.03289 -0.00001 -0.00006 -0.00002 -0.00008 2.03281 A22 2.12722 -0.00002 0.00002 -0.00015 -0.00013 2.12709 A23 2.12306 0.00003 0.00004 0.00017 0.00021 2.12327 A24 2.03289 -0.00001 -0.00006 -0.00002 -0.00008 2.03281 D1 3.08843 -0.00003 -0.00023 -0.00079 -0.00102 3.08742 D2 1.04689 0.00002 0.00008 -0.00031 -0.00023 1.04666 D3 -1.05843 -0.00001 -0.00013 -0.00044 -0.00057 -1.05900 D4 -0.06694 -0.00002 -0.00030 -0.00022 -0.00052 -0.06747 D5 -2.10848 0.00003 0.00001 0.00025 0.00026 -2.10822 D6 2.06938 0.00000 -0.00020 0.00013 -0.00007 2.06930 D7 -0.00644 -0.00001 0.00005 -0.00020 -0.00014 -0.00659 D8 3.14008 0.00000 0.00002 0.00020 0.00022 3.14030 D9 -3.13384 -0.00001 0.00012 -0.00078 -0.00066 -3.13449 D10 0.01269 -0.00001 0.00009 -0.00038 -0.00029 0.01240 D11 -1.02004 -0.00001 0.00015 -0.00019 -0.00004 -1.02008 D12 1.00369 -0.00001 0.00001 -0.00026 -0.00025 1.00344 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11787 0.00000 0.00014 0.00006 0.00020 1.11807 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00369 0.00001 -0.00001 0.00026 0.00025 -1.00344 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11787 0.00000 -0.00014 -0.00006 -0.00020 -1.11807 D19 1.02004 0.00001 -0.00015 0.00019 0.00004 1.02008 D20 1.05843 0.00001 0.00013 0.00044 0.00057 1.05900 D21 -2.06938 0.00000 0.00020 -0.00013 0.00007 -2.06930 D22 -1.04689 -0.00002 -0.00008 0.00031 0.00023 -1.04666 D23 2.10848 -0.00003 -0.00001 -0.00025 -0.00026 2.10822 D24 -3.08843 0.00003 0.00023 0.00079 0.00102 -3.08742 D25 0.06694 0.00002 0.00030 0.00022 0.00052 0.06747 D26 3.13384 0.00001 -0.00012 0.00078 0.00066 3.13449 D27 -0.01269 0.00001 -0.00009 0.00038 0.00029 -0.01240 D28 0.00644 0.00001 -0.00005 0.00020 0.00014 0.00659 D29 -3.14008 0.00000 -0.00002 -0.00020 -0.00022 -3.14030 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-2.066936D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3334 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0979 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0996 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5486 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0979 -DE/DX = 0.0001 ! ! R9 R(6,9) 1.5042 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3334 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7142 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.9977 -DE/DX = 0.0 ! ! A3 A(3,1,14) 125.2835 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.753 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.8031 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.6466 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.6855 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.5913 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.174 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.174 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.5913 -DE/DX = 0.0 ! ! A12 A(3,6,9) 112.6466 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.6855 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.8031 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.753 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.7142 -DE/DX = 0.0 ! ! A17 A(6,9,11) 125.2835 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9977 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8808 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.6426 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.476 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.8808 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.6426 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.476 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 176.9542 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 59.9826 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -60.6437 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) -3.8356 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -120.8072 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 118.5665 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -0.3692 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 179.9135 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -179.5556 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 0.7271 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -58.444 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 57.507 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 64.0489 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) -57.507 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -64.0489 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 58.444 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 60.6437 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) -118.5665 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -59.9826 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) 120.8072 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -176.9542 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) 3.8356 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 179.5556 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -0.7271 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.3692 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829812 0.517425 0.378289 2 1 0 -1.820310 0.756214 1.443640 3 6 0 -0.689907 -0.333942 -0.109904 4 1 0 -0.824571 -0.558407 -1.176098 5 1 0 -0.692249 -1.298291 0.418518 6 6 0 0.689907 0.333942 0.109904 7 1 0 0.692249 1.298291 -0.418518 8 1 0 0.824571 0.558407 1.176098 9 6 0 1.829812 -0.517425 -0.378289 10 1 0 1.820310 -0.756214 -1.443640 11 6 0 2.813216 -0.998200 0.383186 12 1 0 3.607873 -1.615519 -0.027607 13 1 0 2.864028 -0.788326 1.450068 14 6 0 -2.813216 0.998200 -0.383186 15 1 0 -3.607873 1.615519 0.027607 16 1 0 -2.864028 0.788326 -1.450068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091825 0.000000 3 C 1.504174 2.209015 0.000000 4 H 2.141038 3.095602 1.097857 0.000000 5 H 2.143010 2.558200 1.099638 1.762878 0.000000 6 C 2.540606 2.873735 1.548636 2.178012 2.160968 7 H 2.757797 3.174024 2.160968 2.514359 3.059362 8 H 2.771990 2.665727 2.178012 3.082170 2.514359 9 C 3.877650 4.273753 2.540606 2.771990 2.757797 10 H 4.273753 4.886505 2.873735 2.665727 3.174024 11 C 4.884143 5.066764 3.599479 3.982246 3.518464 12 H 5.855136 6.103676 4.485547 4.699264 4.334826 13 H 4.988570 4.932411 3.907741 4.533804 3.737816 14 C 1.333444 2.093254 2.521453 2.646969 3.227244 15 H 2.119031 2.436993 3.511956 3.731171 4.140528 16 H 2.117990 3.076349 2.789683 2.459296 3.544321 6 7 8 9 10 6 C 0.000000 7 H 1.099638 0.000000 8 H 1.097857 1.762878 0.000000 9 C 1.504174 2.143010 2.141038 0.000000 10 H 2.209015 2.558200 3.095602 1.091825 0.000000 11 C 2.521453 3.227244 2.646969 1.333444 2.093254 12 H 3.511956 4.140528 3.731171 2.119031 2.436993 13 H 2.789683 3.544321 2.459296 2.117990 3.076349 14 C 3.599479 3.518464 3.982246 4.884143 5.066764 15 H 4.485547 4.334826 4.699264 5.855136 6.103676 16 H 3.907741 3.737816 4.533804 4.988570 4.932411 11 12 13 14 15 11 C 0.000000 12 H 1.086883 0.000000 13 H 1.088516 1.849616 0.000000 14 C 6.019110 6.941783 6.227648 0.000000 15 H 6.941783 7.906305 7.048928 1.086883 0.000000 16 H 6.227648 7.048928 6.611147 1.088516 1.849616 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 -1.829812 0.517425 0.378289 2 1 0 -1.820310 0.756214 1.443640 3 6 0 -0.689907 -0.333942 -0.109904 4 1 0 -0.824571 -0.558407 -1.176098 5 1 0 -0.692249 -1.298291 0.418518 6 6 0 0.689907 0.333942 0.109904 7 1 0 0.692249 1.298291 -0.418518 8 1 0 0.824571 0.558407 1.176098 9 6 0 1.829812 -0.517425 -0.378289 10 1 0 1.820310 -0.756214 -1.443640 11 6 0 2.813216 -0.998200 0.383186 12 1 0 3.607873 -1.615519 -0.027607 13 1 0 2.864028 -0.788326 1.450068 14 6 0 -2.813216 0.998200 -0.383186 15 1 0 -3.607873 1.615519 0.027607 16 1 0 -2.864028 0.788326 -1.450068 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2707333 1.3349354 1.3145529 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18697 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80861 -0.76795 -0.70910 -0.63050 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47487 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39954 -0.38010 -0.35061 -0.33834 Alpha occ. eigenvalues -- -0.32902 -0.25911 -0.24663 Alpha virt. eigenvalues -- 0.01994 0.02744 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14703 0.15084 0.15802 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19143 0.20591 0.24343 0.29684 0.31250 Alpha virt. eigenvalues -- 0.37522 0.37743 0.48793 0.51648 0.53033 Alpha virt. eigenvalues -- 0.53183 0.54845 0.58040 0.60557 0.60757 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67852 0.68785 0.70362 Alpha virt. eigenvalues -- 0.74653 0.76293 0.79367 0.83504 0.84900 Alpha virt. eigenvalues -- 0.86691 0.87557 0.90053 0.90137 0.93158 Alpha virt. eigenvalues -- 0.93344 0.95926 0.96574 0.99385 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18916 1.30463 1.30965 1.33680 Alpha virt. eigenvalues -- 1.37826 1.47333 1.48769 1.60926 1.62170 Alpha virt. eigenvalues -- 1.67727 1.71135 1.75443 1.85517 1.90217 Alpha virt. eigenvalues -- 1.91171 1.94115 1.98941 1.99917 2.01717 Alpha virt. eigenvalues -- 2.08920 2.13623 2.20147 2.23359 2.25369 Alpha virt. eigenvalues -- 2.34902 2.35758 2.41833 2.46352 2.51933 Alpha virt. eigenvalues -- 2.59866 2.61716 2.78458 2.78819 2.85131 Alpha virt. eigenvalues -- 2.93624 4.10566 4.12837 4.18602 4.32161 Alpha virt. eigenvalues -- 4.39387 4.51474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770214 0.367113 0.388368 -0.037931 -0.032369 -0.041048 2 H 0.367113 0.610148 -0.056908 0.005400 -0.001953 -0.002110 3 C 0.388368 -0.056908 5.054692 0.367808 0.363103 0.351859 4 H -0.037931 0.005400 0.367808 0.597625 -0.035469 -0.038439 5 H -0.032369 -0.001953 0.363103 -0.035469 0.596182 -0.043993 6 C -0.041048 -0.002110 0.351859 -0.038439 -0.043993 5.054692 7 H 0.000508 -0.000168 -0.043993 -0.004585 0.006296 0.363103 8 H -0.002062 0.004043 -0.038439 0.005347 -0.004585 0.367808 9 C 0.003960 0.000030 -0.041048 -0.002062 0.000508 0.388368 10 H 0.000030 0.000006 -0.002110 0.004043 -0.000168 -0.056908 11 C -0.000045 0.000000 -0.001603 0.000083 0.001654 -0.032347 12 H 0.000002 0.000000 -0.000103 0.000005 -0.000051 0.004904 13 H -0.000008 0.000000 0.000191 0.000020 0.000066 -0.012419 14 C 0.685024 -0.047496 -0.032347 -0.006776 0.000822 -0.001603 15 H -0.024699 -0.008197 0.004904 0.000054 -0.000207 -0.000103 16 H -0.035270 0.006121 -0.012419 0.007093 0.000154 0.000191 7 8 9 10 11 12 1 C 0.000508 -0.002062 0.003960 0.000030 -0.000045 0.000002 2 H -0.000168 0.004043 0.000030 0.000006 0.000000 0.000000 3 C -0.043993 -0.038439 -0.041048 -0.002110 -0.001603 -0.000103 4 H -0.004585 0.005347 -0.002062 0.004043 0.000083 0.000005 5 H 0.006296 -0.004585 0.000508 -0.000168 0.001654 -0.000051 6 C 0.363103 0.367808 0.388368 -0.056908 -0.032347 0.004904 7 H 0.596182 -0.035469 -0.032369 -0.001953 0.000822 -0.000207 8 H -0.035469 0.597625 -0.037931 0.005400 -0.006776 0.000054 9 C -0.032369 -0.037931 4.770214 0.367113 0.685024 -0.024699 10 H -0.001953 0.005400 0.367113 0.610148 -0.047496 -0.008197 11 C 0.000822 -0.006776 0.685024 -0.047496 5.007073 0.365375 12 H -0.000207 0.000054 -0.024699 -0.008197 0.365375 0.568438 13 H 0.000154 0.007093 -0.035270 0.006121 0.368714 -0.043774 14 C 0.001654 0.000083 -0.000045 0.000000 -0.000001 0.000000 15 H -0.000051 0.000005 0.000002 0.000000 0.000000 0.000000 16 H 0.000066 0.000020 -0.000008 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000008 0.685024 -0.024699 -0.035270 2 H 0.000000 -0.047496 -0.008197 0.006121 3 C 0.000191 -0.032347 0.004904 -0.012419 4 H 0.000020 -0.006776 0.000054 0.007093 5 H 0.000066 0.000822 -0.000207 0.000154 6 C -0.012419 -0.001603 -0.000103 0.000191 7 H 0.000154 0.001654 -0.000051 0.000066 8 H 0.007093 0.000083 0.000005 0.000020 9 C -0.035270 -0.000045 0.000002 -0.000008 10 H 0.006121 0.000000 0.000000 0.000000 11 C 0.368714 -0.000001 0.000000 0.000000 12 H -0.043774 0.000000 0.000000 0.000000 13 H 0.574912 0.000000 0.000000 0.000000 14 C 0.000000 5.007073 0.365375 0.368714 15 H 0.000000 0.365375 0.568438 -0.043774 16 H 0.000000 0.368714 -0.043774 0.574912 Mulliken charges: 1 1 C -0.041787 2 H 0.123970 3 C -0.301955 4 H 0.137785 5 H 0.150010 6 C -0.301955 7 H 0.150010 8 H 0.137785 9 C -0.041787 10 H 0.123970 11 C -0.340476 12 H 0.138253 13 H 0.134201 14 C -0.340476 15 H 0.138253 16 H 0.134201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082184 3 C -0.014161 6 C -0.014161 9 C 0.082184 11 C -0.068023 14 C -0.068023 Electronic spatial extent (au): = 926.1675 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= -39.2686 YY= -39.5711 ZZ= -35.8791 XY= -1.5612 XZ= 0.2267 YZ= 0.6722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0290 YY= -1.3315 ZZ= 2.3605 XY= -1.5612 XZ= 0.2267 YZ= 0.6722 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= -992.2503 YYYY= -185.2805 ZZZZ= -101.4698 XXXY= 102.0324 XXXZ= -19.3826 YYYX= 149.4933 YYYZ= 5.8978 ZZZX= -21.1257 ZZZY= 5.6245 XXYY= -186.1598 XXZZ= -174.2246 YYZZ= -47.7996 XXYZ= 5.1864 YYXZ= -12.6232 ZZXY= 45.8067 N-N= 2.114888177059D+02 E-N=-9.649446269516D+02 KE= 2.322233642513D+02 Symmetry AG KE= 1.176801879043D+02 Symmetry AU KE= 1.145431763470D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|ZH2613|21-Ja n-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-1.8298117547,0.5174245542,0.37828 86944|H,-1.8203102403,0.7562136225,1.4436395292|C,-0.6899071589,-0.333 9423925,-0.1099039465|H,-0.8245710646,-0.5584074057,-1.1760983345|H,-0 .6922487431,-1.2982909044,0.4185177147|C,0.6899071589,0.3339423925,0.1 099039465|H,0.6922487431,1.2982909044,-0.4185177147|H,0.8245710646,0.5 584074057,1.1760983345|C,1.8298117547,-0.5174245542,-0.3782886944|H,1. 8203102403,-0.7562136225,-1.4436395292|C,2.8132162354,-0.9981998288,0. 3831861469|H,3.6078734786,-1.6155193262,-0.0276068831|H,2.864028411,-0 .7883264946,1.4500684749|C,-2.8132162354,0.9981998288,-0.3831861469|H, -3.6078734786,1.6155193262,0.0276068831|H,-2.864028411,0.7883264946,-1 .4500684749||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117104|RMSD= 8.639e-009|RMSF=6.243e-005|Dipole=0.,0.,0.|Quadrupole=-0.7650699,-0.98 99245,1.7549943,-1.1607082,0.1685763,0.4997292|PG=CI [X(C6H10)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:13:20 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\1-5-hexadiene\Cope_1_5_hexadiene_anti_b3lyp_6-31Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8298117547,0.5174245542,0.3782886944 H,0,-1.8203102403,0.7562136225,1.4436395292 C,0,-0.6899071589,-0.3339423925,-0.1099039465 H,0,-0.8245710646,-0.5584074057,-1.1760983345 H,0,-0.6922487431,-1.2982909044,0.4185177147 C,0,0.6899071589,0.3339423925,0.1099039465 H,0,0.6922487431,1.2982909044,-0.4185177147 H,0,0.8245710646,0.5584074057,1.1760983345 C,0,1.8298117547,-0.5174245542,-0.3782886944 H,0,1.8203102403,-0.7562136225,-1.4436395292 C,0,2.8132162354,-0.9981998288,0.3831861469 H,0,3.6078734786,-1.6155193262,-0.0276068831 H,0,2.864028411,-0.7883264946,1.4500684749 C,0,-2.8132162354,0.9981998288,-0.3831861469 H,0,-3.6078734786,1.6155193262,0.0276068831 H,0,-2.864028411,0.7883264946,-1.4500684749 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5042 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0996 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.5486 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0979 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5042 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3334 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.7142 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.9977 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 125.2835 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 109.753 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.8031 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 112.6466 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 106.6855 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 109.5913 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 108.174 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 108.174 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 109.5913 calculate D2E/DX2 analytically ! ! A12 A(3,6,9) 112.6466 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 106.6855 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 109.8031 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 109.753 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 115.7142 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 125.2835 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.9977 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.8808 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.6426 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.476 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 121.8808 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 121.6426 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.476 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 176.9542 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 59.9826 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -60.6437 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,4) -3.8356 calculate D2E/DX2 analytically ! ! D5 D(14,1,3,5) -120.8072 calculate D2E/DX2 analytically ! ! D6 D(14,1,3,6) 118.5665 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,15) -0.3692 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,16) 179.9135 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -179.5556 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 0.7271 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,7) -58.444 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,8) 57.507 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,7) 64.0489 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,8) 180.0 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,9) -57.507 calculate D2E/DX2 analytically ! ! D17 D(5,3,6,7) 180.0 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,8) -64.0489 calculate D2E/DX2 analytically ! ! D19 D(5,3,6,9) 58.444 calculate D2E/DX2 analytically ! ! D20 D(3,6,9,10) 60.6437 calculate D2E/DX2 analytically ! ! D21 D(3,6,9,11) -118.5665 calculate D2E/DX2 analytically ! ! D22 D(7,6,9,10) -59.9826 calculate D2E/DX2 analytically ! ! D23 D(7,6,9,11) 120.8072 calculate D2E/DX2 analytically ! ! D24 D(8,6,9,10) -176.9542 calculate D2E/DX2 analytically ! ! D25 D(8,6,9,11) 3.8356 calculate D2E/DX2 analytically ! ! D26 D(6,9,11,12) 179.5556 calculate D2E/DX2 analytically ! ! D27 D(6,9,11,13) -0.7271 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 0.3692 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -179.9135 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 -1.829812 0.517425 0.378289 2 1 0 -1.820310 0.756214 1.443640 3 6 0 -0.689907 -0.333942 -0.109904 4 1 0 -0.824571 -0.558407 -1.176098 5 1 0 -0.692249 -1.298291 0.418518 6 6 0 0.689907 0.333942 0.109904 7 1 0 0.692249 1.298291 -0.418518 8 1 0 0.824571 0.558407 1.176098 9 6 0 1.829812 -0.517425 -0.378289 10 1 0 1.820310 -0.756214 -1.443640 11 6 0 2.813216 -0.998200 0.383186 12 1 0 3.607873 -1.615519 -0.027607 13 1 0 2.864028 -0.788326 1.450068 14 6 0 -2.813216 0.998200 -0.383186 15 1 0 -3.607873 1.615519 0.027607 16 1 0 -2.864028 0.788326 -1.450068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091825 0.000000 3 C 1.504174 2.209015 0.000000 4 H 2.141038 3.095602 1.097857 0.000000 5 H 2.143010 2.558200 1.099638 1.762878 0.000000 6 C 2.540606 2.873735 1.548636 2.178012 2.160968 7 H 2.757797 3.174024 2.160968 2.514359 3.059362 8 H 2.771990 2.665727 2.178012 3.082170 2.514359 9 C 3.877650 4.273753 2.540606 2.771990 2.757797 10 H 4.273753 4.886505 2.873735 2.665727 3.174024 11 C 4.884143 5.066764 3.599479 3.982246 3.518464 12 H 5.855136 6.103676 4.485547 4.699264 4.334826 13 H 4.988570 4.932411 3.907741 4.533804 3.737816 14 C 1.333444 2.093254 2.521453 2.646969 3.227244 15 H 2.119031 2.436993 3.511956 3.731171 4.140528 16 H 2.117990 3.076349 2.789683 2.459296 3.544321 6 7 8 9 10 6 C 0.000000 7 H 1.099638 0.000000 8 H 1.097857 1.762878 0.000000 9 C 1.504174 2.143010 2.141038 0.000000 10 H 2.209015 2.558200 3.095602 1.091825 0.000000 11 C 2.521453 3.227244 2.646969 1.333444 2.093254 12 H 3.511956 4.140528 3.731171 2.119031 2.436993 13 H 2.789683 3.544321 2.459296 2.117990 3.076349 14 C 3.599479 3.518464 3.982246 4.884143 5.066764 15 H 4.485547 4.334826 4.699264 5.855136 6.103676 16 H 3.907741 3.737816 4.533804 4.988570 4.932411 11 12 13 14 15 11 C 0.000000 12 H 1.086883 0.000000 13 H 1.088516 1.849616 0.000000 14 C 6.019110 6.941783 6.227648 0.000000 15 H 6.941783 7.906305 7.048928 1.086883 0.000000 16 H 6.227648 7.048928 6.611147 1.088516 1.849616 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 -1.829812 0.517425 0.378289 2 1 0 -1.820310 0.756214 1.443640 3 6 0 -0.689907 -0.333942 -0.109904 4 1 0 -0.824571 -0.558407 -1.176098 5 1 0 -0.692249 -1.298291 0.418518 6 6 0 0.689907 0.333942 0.109904 7 1 0 0.692249 1.298291 -0.418518 8 1 0 0.824571 0.558407 1.176098 9 6 0 1.829812 -0.517425 -0.378289 10 1 0 1.820310 -0.756214 -1.443640 11 6 0 2.813216 -0.998200 0.383186 12 1 0 3.607873 -1.615519 -0.027607 13 1 0 2.864028 -0.788326 1.450068 14 6 0 -2.813216 0.998200 -0.383186 15 1 0 -3.607873 1.615519 0.027607 16 1 0 -2.864028 0.788326 -1.450068 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2707333 1.3349354 1.3145529 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4888177059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\1-5-hexadiene\Cope_1_5_hexadiene_anti_b3lyp_6-31Gd.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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -234.611710450 A.U. after 1 cycles NFock= 1 Conv=0.16D-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=27979662. 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= 6.41D+01 5.11D+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= 8.67D+00 7.09D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.33D-01 8.06D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.00D-03 8.68D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.15D-06 3.56D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.09D-09 9.78D-06. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 3.76D-12 2.45D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 4.65D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 162 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18697 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80861 -0.76795 -0.70910 -0.63050 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47487 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39954 -0.38010 -0.35061 -0.33834 Alpha occ. eigenvalues -- -0.32902 -0.25911 -0.24663 Alpha virt. eigenvalues -- 0.01994 0.02744 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14703 0.15084 0.15802 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19143 0.20591 0.24343 0.29684 0.31250 Alpha virt. eigenvalues -- 0.37522 0.37743 0.48793 0.51648 0.53033 Alpha virt. eigenvalues -- 0.53183 0.54845 0.58040 0.60557 0.60757 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67852 0.68785 0.70362 Alpha virt. eigenvalues -- 0.74653 0.76293 0.79367 0.83504 0.84900 Alpha virt. eigenvalues -- 0.86691 0.87557 0.90053 0.90137 0.93158 Alpha virt. eigenvalues -- 0.93344 0.95926 0.96574 0.99385 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18916 1.30463 1.30965 1.33680 Alpha virt. eigenvalues -- 1.37826 1.47333 1.48769 1.60926 1.62170 Alpha virt. eigenvalues -- 1.67727 1.71135 1.75443 1.85517 1.90217 Alpha virt. eigenvalues -- 1.91171 1.94115 1.98941 1.99917 2.01717 Alpha virt. eigenvalues -- 2.08920 2.13623 2.20147 2.23359 2.25369 Alpha virt. eigenvalues -- 2.34902 2.35758 2.41833 2.46352 2.51933 Alpha virt. eigenvalues -- 2.59866 2.61716 2.78458 2.78819 2.85131 Alpha virt. eigenvalues -- 2.93624 4.10566 4.12837 4.18602 4.32161 Alpha virt. eigenvalues -- 4.39387 4.51474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770214 0.367113 0.388368 -0.037931 -0.032369 -0.041048 2 H 0.367113 0.610148 -0.056908 0.005400 -0.001953 -0.002110 3 C 0.388368 -0.056908 5.054692 0.367808 0.363103 0.351859 4 H -0.037931 0.005400 0.367808 0.597625 -0.035469 -0.038439 5 H -0.032369 -0.001953 0.363103 -0.035469 0.596182 -0.043993 6 C -0.041048 -0.002110 0.351859 -0.038439 -0.043993 5.054692 7 H 0.000508 -0.000168 -0.043993 -0.004585 0.006296 0.363103 8 H -0.002062 0.004043 -0.038439 0.005347 -0.004585 0.367808 9 C 0.003960 0.000030 -0.041048 -0.002062 0.000508 0.388368 10 H 0.000030 0.000006 -0.002110 0.004043 -0.000168 -0.056908 11 C -0.000045 0.000000 -0.001603 0.000083 0.001654 -0.032347 12 H 0.000002 0.000000 -0.000103 0.000005 -0.000051 0.004904 13 H -0.000008 0.000000 0.000191 0.000020 0.000066 -0.012419 14 C 0.685024 -0.047496 -0.032347 -0.006776 0.000822 -0.001603 15 H -0.024699 -0.008197 0.004904 0.000054 -0.000207 -0.000103 16 H -0.035270 0.006121 -0.012419 0.007093 0.000154 0.000191 7 8 9 10 11 12 1 C 0.000508 -0.002062 0.003960 0.000030 -0.000045 0.000002 2 H -0.000168 0.004043 0.000030 0.000006 0.000000 0.000000 3 C -0.043993 -0.038439 -0.041048 -0.002110 -0.001603 -0.000103 4 H -0.004585 0.005347 -0.002062 0.004043 0.000083 0.000005 5 H 0.006296 -0.004585 0.000508 -0.000168 0.001654 -0.000051 6 C 0.363103 0.367808 0.388368 -0.056908 -0.032347 0.004904 7 H 0.596182 -0.035469 -0.032369 -0.001953 0.000822 -0.000207 8 H -0.035469 0.597625 -0.037931 0.005400 -0.006776 0.000054 9 C -0.032369 -0.037931 4.770214 0.367113 0.685024 -0.024699 10 H -0.001953 0.005400 0.367113 0.610148 -0.047496 -0.008197 11 C 0.000822 -0.006776 0.685024 -0.047496 5.007073 0.365375 12 H -0.000207 0.000054 -0.024699 -0.008197 0.365375 0.568438 13 H 0.000154 0.007093 -0.035270 0.006121 0.368714 -0.043774 14 C 0.001654 0.000083 -0.000045 0.000000 -0.000001 0.000000 15 H -0.000051 0.000005 0.000002 0.000000 0.000000 0.000000 16 H 0.000066 0.000020 -0.000008 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000008 0.685024 -0.024699 -0.035270 2 H 0.000000 -0.047496 -0.008197 0.006121 3 C 0.000191 -0.032347 0.004904 -0.012419 4 H 0.000020 -0.006776 0.000054 0.007093 5 H 0.000066 0.000822 -0.000207 0.000154 6 C -0.012419 -0.001603 -0.000103 0.000191 7 H 0.000154 0.001654 -0.000051 0.000066 8 H 0.007093 0.000083 0.000005 0.000020 9 C -0.035270 -0.000045 0.000002 -0.000008 10 H 0.006121 0.000000 0.000000 0.000000 11 C 0.368714 -0.000001 0.000000 0.000000 12 H -0.043774 0.000000 0.000000 0.000000 13 H 0.574912 0.000000 0.000000 0.000000 14 C 0.000000 5.007073 0.365375 0.368714 15 H 0.000000 0.365375 0.568438 -0.043774 16 H 0.000000 0.368714 -0.043774 0.574912 Mulliken charges: 1 1 C -0.041787 2 H 0.123970 3 C -0.301955 4 H 0.137785 5 H 0.150010 6 C -0.301955 7 H 0.150010 8 H 0.137785 9 C -0.041787 10 H 0.123970 11 C -0.340476 12 H 0.138253 13 H 0.134201 14 C -0.340476 15 H 0.138253 16 H 0.134201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082184 3 C -0.014161 6 C -0.014161 9 C 0.082184 11 C -0.068023 14 C -0.068023 APT charges: 1 1 C 0.069876 2 H -0.013582 3 C 0.103599 4 H -0.041144 5 H -0.043689 6 C 0.103599 7 H -0.043689 8 H -0.041144 9 C 0.069876 10 H -0.013582 11 C -0.106858 12 H 0.013867 13 H 0.017931 14 C -0.106858 15 H 0.013867 16 H 0.017931 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056294 3 C 0.018766 6 C 0.018766 9 C 0.056294 11 C -0.075060 14 C -0.075060 Electronic spatial extent (au): = 926.1675 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= -39.2686 YY= -39.5711 ZZ= -35.8791 XY= -1.5612 XZ= 0.2267 YZ= 0.6722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0290 YY= -1.3315 ZZ= 2.3605 XY= -1.5612 XZ= 0.2267 YZ= 0.6722 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= -992.2503 YYYY= -185.2805 ZZZZ= -101.4698 XXXY= 102.0324 XXXZ= -19.3826 YYYX= 149.4933 YYYZ= 5.8978 ZZZX= -21.1257 ZZZY= 5.6245 XXYY= -186.1598 XXZZ= -174.2246 YYZZ= -47.7996 XXYZ= 5.1864 YYXZ= -12.6232 ZZXY= 45.8067 N-N= 2.114888177059D+02 E-N=-9.649446277526D+02 KE= 2.322233646099D+02 Symmetry AG KE= 1.176801880921D+02 Symmetry AU KE= 1.145431765178D+02 Exact polarizability: 82.489 -22.150 47.730 11.853 -1.347 59.660 Approx polarizability: 102.278 -27.777 66.331 22.742 -5.765 90.484 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 --- -8.2147 -2.5236 0.0006 0.0007 0.0014 0.8859 Low frequencies --- 73.2724 80.2366 120.8842 Diagonal vibrational polarizability: 2.4429733 2.8074684 1.0778417 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 AU AU AG Frequencies -- 73.2724 80.2366 120.8842 Red. masses -- 2.6829 2.7056 2.4755 Frc consts -- 0.0085 0.0103 0.0213 IR Inten -- 0.0149 0.1219 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.02 -0.04 0.05 -0.01 0.01 0.12 -0.06 2 1 0.15 0.29 -0.07 -0.14 0.19 -0.04 0.14 0.24 -0.09 3 6 0.07 0.11 0.00 -0.01 -0.03 0.19 -0.03 0.10 -0.11 4 1 0.08 0.08 0.01 0.06 -0.15 0.21 0.03 0.27 -0.15 5 1 0.08 0.12 0.03 -0.06 0.03 0.30 -0.18 0.01 -0.26 6 6 0.07 0.11 0.00 -0.01 -0.03 0.19 0.03 -0.10 0.11 7 1 0.08 0.12 0.03 -0.06 0.03 0.30 0.18 -0.01 0.26 8 1 0.08 0.08 0.01 0.06 -0.15 0.21 -0.03 -0.27 0.15 9 6 0.05 0.09 -0.02 -0.04 0.05 -0.01 -0.01 -0.12 0.06 10 1 0.15 0.29 -0.07 -0.14 0.19 -0.04 -0.14 -0.24 0.09 11 6 -0.11 -0.19 0.01 0.05 -0.02 -0.18 0.15 0.05 -0.03 12 1 -0.14 -0.22 0.00 0.02 0.05 -0.35 0.14 0.07 -0.09 13 1 -0.22 -0.40 0.06 0.16 -0.17 -0.16 0.30 0.17 -0.06 14 6 -0.11 -0.19 0.01 0.05 -0.02 -0.18 -0.15 -0.05 0.03 15 1 -0.14 -0.22 0.00 0.02 0.05 -0.35 -0.14 -0.07 0.09 16 1 -0.22 -0.40 0.06 0.16 -0.17 -0.16 -0.30 -0.17 0.06 4 5 6 AU AG AG Frequencies -- 220.5241 348.8544 394.7587 Red. masses -- 1.7681 2.4934 1.9829 Frc consts -- 0.0507 0.1788 0.1821 IR Inten -- 0.1593 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 -0.17 0.02 0.01 -0.01 0.06 0.14 2 1 0.29 0.33 -0.09 -0.37 -0.17 0.05 -0.14 -0.02 0.15 3 6 -0.06 -0.12 -0.01 -0.06 0.04 0.08 -0.04 0.10 0.01 4 1 -0.10 -0.19 0.01 -0.10 -0.11 0.12 -0.14 0.30 -0.02 5 1 -0.13 -0.08 0.07 -0.09 0.11 0.20 -0.09 -0.01 -0.17 6 6 -0.06 -0.12 -0.01 0.06 -0.04 -0.08 0.04 -0.10 -0.01 7 1 -0.13 -0.08 0.07 0.09 -0.11 -0.20 0.09 0.01 0.17 8 1 -0.10 -0.19 0.01 0.10 0.11 -0.12 0.14 -0.30 0.02 9 6 0.07 0.08 -0.04 0.17 -0.02 -0.01 0.01 -0.06 -0.14 10 1 0.29 0.33 -0.09 0.37 0.17 -0.05 0.14 0.02 -0.15 11 6 0.00 0.04 0.04 0.15 -0.07 0.02 -0.07 0.07 0.04 12 1 0.16 0.24 0.06 0.26 0.10 -0.03 0.12 0.17 0.27 13 1 -0.24 -0.19 0.09 0.02 -0.29 0.07 -0.37 0.12 0.04 14 6 0.00 0.04 0.04 -0.15 0.07 -0.02 0.07 -0.07 -0.04 15 1 0.16 0.24 0.06 -0.26 -0.10 0.03 -0.12 -0.17 -0.27 16 1 -0.24 -0.19 0.09 -0.02 0.29 -0.07 0.37 -0.12 -0.04 7 8 9 AU AG AU Frequencies -- 462.2383 625.7837 669.5143 Red. masses -- 1.9613 1.5561 1.4826 Frc consts -- 0.2469 0.3590 0.3916 IR Inten -- 2.9030 0.0000 19.9979 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.13 -0.11 -0.07 0.06 -0.07 -0.11 0.01 2 1 0.07 0.11 0.11 0.04 0.23 -0.01 0.08 0.19 -0.06 3 6 -0.10 0.02 -0.07 -0.04 -0.03 0.00 0.04 0.04 0.02 4 1 -0.23 0.25 -0.10 -0.07 0.14 -0.04 0.12 0.17 -0.02 5 1 -0.08 -0.08 -0.26 0.06 -0.12 -0.17 0.18 -0.04 -0.13 6 6 -0.10 0.02 -0.07 0.04 0.03 0.00 0.04 0.04 0.02 7 1 -0.08 -0.08 -0.26 -0.06 0.12 0.17 0.18 -0.04 -0.13 8 1 -0.23 0.25 -0.10 0.07 -0.14 0.04 0.12 0.17 -0.02 9 6 0.01 0.03 0.13 0.11 0.07 -0.06 -0.07 -0.11 0.01 10 1 0.07 0.11 0.11 -0.04 -0.23 0.01 0.08 0.19 -0.06 11 6 0.09 -0.06 -0.02 0.02 -0.03 0.02 -0.01 0.02 -0.01 12 1 0.03 0.04 -0.28 -0.20 -0.42 0.17 0.27 0.41 -0.06 13 1 0.26 -0.28 0.02 0.15 0.27 -0.05 -0.22 -0.22 0.05 14 6 0.09 -0.06 -0.02 -0.02 0.03 -0.02 -0.01 0.02 -0.01 15 1 0.03 0.04 -0.28 0.20 0.42 -0.17 0.27 0.41 -0.06 16 1 0.26 -0.28 0.02 -0.15 -0.27 0.05 -0.22 -0.22 0.05 10 11 12 AU AU AG Frequencies -- 787.9368 938.4258 938.5874 Red. masses -- 1.2182 2.0349 1.3495 Frc consts -- 0.4456 1.0558 0.7004 IR Inten -- 4.0636 9.6578 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.04 -0.07 -0.05 0.02 0.01 -0.01 2 1 -0.09 0.02 -0.02 -0.03 0.02 -0.07 -0.06 0.02 -0.02 3 6 0.02 -0.05 0.06 -0.11 0.09 0.04 0.00 0.03 0.02 4 1 0.19 0.42 -0.06 -0.15 0.11 0.05 -0.04 0.06 0.02 5 1 -0.24 -0.27 -0.34 -0.13 0.10 0.06 -0.02 0.01 -0.01 6 6 0.02 -0.05 0.06 -0.11 0.09 0.04 0.00 -0.03 -0.02 7 1 -0.24 -0.27 -0.34 -0.13 0.10 0.06 0.02 -0.01 0.01 8 1 0.19 0.42 -0.06 -0.15 0.11 0.05 0.04 -0.06 -0.02 9 6 0.02 0.03 -0.02 0.04 -0.07 -0.05 -0.02 -0.01 0.01 10 1 -0.09 0.02 -0.02 -0.03 0.02 -0.07 0.06 -0.02 0.02 11 6 -0.02 0.00 -0.01 0.11 -0.02 -0.03 0.04 0.11 -0.01 12 1 -0.03 -0.08 0.08 0.17 -0.25 0.41 -0.34 -0.38 -0.02 13 1 -0.08 0.08 -0.03 -0.35 -0.03 0.00 -0.15 -0.42 0.10 14 6 -0.02 0.00 -0.01 0.11 -0.02 -0.03 -0.04 -0.11 0.01 15 1 -0.03 -0.08 0.08 0.17 -0.25 0.41 0.34 0.38 0.02 16 1 -0.08 0.08 -0.03 -0.35 -0.03 0.00 0.15 0.42 -0.10 13 14 15 AU AG AG Frequencies -- 940.0914 941.7562 1002.4144 Red. masses -- 1.4069 1.4215 1.8532 Frc consts -- 0.7326 0.7428 1.0971 IR Inten -- 64.0033 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 0.01 -0.04 -0.01 0.00 0.07 0.03 2 1 -0.02 -0.01 -0.02 -0.20 0.13 -0.05 -0.07 0.25 -0.01 3 6 -0.03 0.03 0.01 0.01 0.06 0.09 0.12 -0.11 0.05 4 1 -0.04 0.04 0.01 -0.12 0.25 0.06 0.10 0.20 -0.02 5 1 -0.06 0.03 0.01 0.03 -0.04 -0.10 0.32 -0.27 -0.25 6 6 -0.03 0.03 0.01 -0.01 -0.06 -0.09 -0.12 0.11 -0.05 7 1 -0.06 0.03 0.01 -0.03 0.04 0.10 -0.32 0.27 0.25 8 1 -0.04 0.04 0.01 0.12 -0.25 -0.06 -0.10 -0.20 0.02 9 6 0.04 0.02 -0.02 -0.01 0.04 0.01 0.00 -0.07 -0.03 10 1 -0.02 -0.01 -0.02 0.20 -0.13 0.05 0.07 -0.25 0.01 11 6 -0.04 -0.11 0.01 -0.06 0.00 0.05 0.05 -0.02 0.01 12 1 0.34 0.36 0.02 -0.14 0.17 -0.36 0.18 0.11 0.04 13 1 0.18 0.43 -0.10 0.39 -0.04 0.03 -0.09 -0.21 0.06 14 6 -0.04 -0.11 0.01 0.06 0.00 -0.05 -0.05 0.02 -0.01 15 1 0.34 0.36 0.02 0.14 -0.17 0.36 -0.18 -0.11 -0.04 16 1 0.18 0.43 -0.10 -0.39 0.04 -0.03 0.09 0.21 -0.06 16 17 18 AG AU AG Frequencies -- 1032.9006 1035.8121 1042.6922 Red. masses -- 2.5336 1.0884 1.3086 Frc consts -- 1.5926 0.6880 0.8382 IR Inten -- 0.0000 19.6203 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.04 0.04 -0.02 0.05 0.08 -0.01 2 1 -0.09 -0.19 0.05 -0.22 -0.49 0.10 -0.36 -0.45 0.11 3 6 0.20 0.16 0.02 -0.01 0.01 0.00 -0.02 -0.07 0.01 4 1 0.37 0.00 0.03 0.08 0.01 -0.01 -0.02 0.07 -0.02 5 1 0.22 0.21 0.12 -0.11 0.04 0.05 0.01 -0.10 -0.07 6 6 -0.20 -0.16 -0.02 -0.01 0.01 0.00 0.02 0.07 -0.01 7 1 -0.22 -0.21 -0.12 -0.11 0.04 0.05 -0.01 0.10 0.07 8 1 -0.37 0.00 -0.03 0.08 0.01 -0.01 0.02 -0.07 0.02 9 6 0.02 0.01 -0.01 0.04 0.04 -0.02 -0.05 -0.08 0.01 10 1 0.09 0.19 -0.05 -0.22 -0.49 0.10 0.36 0.45 -0.11 11 6 0.02 -0.02 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 12 1 -0.05 -0.22 0.15 0.10 0.20 -0.09 -0.10 -0.15 0.03 13 1 0.06 0.25 -0.07 -0.12 -0.31 0.08 0.18 0.23 -0.05 14 6 -0.02 0.02 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 15 1 0.05 0.22 -0.15 0.10 0.20 -0.09 0.10 0.15 -0.03 16 1 -0.06 -0.25 0.07 -0.12 -0.31 0.08 -0.18 -0.23 0.05 19 20 21 AU AG AU Frequencies -- 1067.9997 1203.3891 1250.9886 Red. masses -- 1.3450 2.0954 1.4149 Frc consts -- 0.9039 1.7878 1.3046 IR Inten -- 9.6350 0.0000 0.6700 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.06 -0.05 0.06 0.12 0.06 -0.02 -0.08 2 1 0.40 -0.05 -0.07 -0.25 0.18 0.10 0.05 -0.10 -0.06 3 6 -0.05 0.05 0.03 0.02 -0.02 -0.15 -0.03 0.00 0.07 4 1 0.30 0.03 -0.01 0.15 -0.35 -0.09 -0.40 0.18 0.08 5 1 -0.29 0.06 0.06 0.11 0.12 0.12 0.44 -0.10 -0.10 6 6 -0.05 0.05 0.03 -0.02 0.02 0.15 -0.03 0.00 0.07 7 1 -0.29 0.06 0.06 -0.11 -0.12 -0.12 0.44 -0.10 -0.10 8 1 0.30 0.03 -0.01 -0.15 0.35 0.09 -0.40 0.18 0.08 9 6 0.01 -0.06 -0.06 0.05 -0.06 -0.12 0.06 -0.02 -0.08 10 1 0.40 -0.05 -0.07 0.25 -0.18 -0.10 0.05 -0.10 -0.06 11 6 -0.01 0.02 0.05 -0.04 0.04 0.05 -0.03 0.03 0.03 12 1 -0.13 0.00 -0.17 -0.16 0.05 -0.22 -0.13 0.01 -0.14 13 1 0.28 -0.07 0.05 0.23 -0.13 0.06 0.12 -0.06 0.03 14 6 -0.01 0.02 0.05 0.04 -0.04 -0.05 -0.03 0.03 0.03 15 1 -0.13 0.00 -0.17 0.16 -0.05 0.22 -0.13 0.01 -0.14 16 1 0.28 -0.07 0.05 -0.23 0.13 -0.06 0.12 -0.06 0.03 22 23 24 AU AG AG Frequencies -- 1288.8278 1323.4418 1338.9115 Red. masses -- 1.2800 1.1066 1.2603 Frc consts -- 1.2527 1.1420 1.3311 IR Inten -- 6.3650 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.02 0.00 0.01 0.01 -0.02 -0.06 2 1 0.15 -0.11 0.05 0.21 -0.16 0.05 -0.47 0.27 -0.13 3 6 -0.09 -0.02 0.00 -0.01 0.03 -0.03 0.00 0.01 -0.04 4 1 0.46 -0.02 -0.06 -0.39 -0.03 0.03 -0.26 -0.06 0.01 5 1 0.46 -0.04 -0.04 0.49 0.05 0.00 0.19 0.05 0.02 6 6 -0.09 -0.02 0.00 0.01 -0.03 0.03 0.00 -0.01 0.04 7 1 0.46 -0.04 -0.04 -0.49 -0.05 0.00 -0.19 -0.05 -0.02 8 1 0.46 -0.02 -0.06 0.39 0.03 -0.03 0.26 0.06 -0.01 9 6 0.00 0.04 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.06 10 1 0.15 -0.11 0.05 -0.21 0.16 -0.05 0.47 -0.27 0.13 11 6 0.01 -0.01 -0.03 0.02 -0.01 0.03 -0.01 -0.01 -0.07 12 1 0.03 -0.06 0.09 0.04 -0.01 0.06 0.02 -0.01 0.02 13 1 -0.05 0.05 -0.03 0.12 -0.07 0.05 -0.22 0.13 -0.09 14 6 0.01 -0.01 -0.03 -0.02 0.01 -0.03 0.01 0.01 0.07 15 1 0.03 -0.06 0.09 -0.04 0.01 -0.06 -0.02 0.01 -0.02 16 1 -0.05 0.05 -0.03 -0.12 0.07 -0.05 0.22 -0.13 0.09 25 26 27 AU AG AG Frequencies -- 1342.9183 1383.2440 1473.8033 Red. masses -- 1.2420 1.4064 1.1798 Frc consts -- 1.3197 1.5855 1.5099 IR Inten -- 1.4082 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.01 -0.02 0.02 0.06 -0.04 0.02 2 1 0.48 -0.29 0.13 0.00 -0.01 0.02 -0.15 0.11 -0.01 3 6 0.03 0.00 0.02 0.12 -0.03 -0.03 -0.04 0.00 -0.01 4 1 -0.20 0.05 0.04 -0.49 -0.05 0.05 0.14 0.15 -0.05 5 1 -0.08 0.00 0.01 -0.45 -0.01 0.01 0.01 0.09 0.16 6 6 0.03 0.00 0.02 -0.12 0.03 0.03 0.04 0.00 0.01 7 1 -0.08 0.00 0.01 0.45 0.01 -0.01 -0.01 -0.09 -0.16 8 1 -0.20 0.05 0.04 0.49 0.05 -0.05 -0.14 -0.15 0.05 9 6 0.00 0.00 0.06 -0.01 0.02 -0.02 -0.06 0.04 -0.02 10 1 0.48 -0.29 0.13 0.00 0.01 -0.02 0.15 -0.11 0.01 11 6 -0.03 0.00 -0.07 0.01 -0.01 0.01 -0.01 0.00 -0.02 12 1 -0.03 0.01 -0.06 0.05 -0.04 0.12 0.20 -0.04 0.42 13 1 -0.27 0.15 -0.10 0.13 -0.05 0.02 0.34 -0.23 0.02 14 6 -0.03 0.00 -0.07 -0.01 0.01 -0.01 0.01 0.00 0.02 15 1 -0.03 0.01 -0.06 -0.05 0.04 -0.12 -0.20 0.04 -0.42 16 1 -0.27 0.15 -0.10 -0.13 0.05 -0.02 -0.34 0.23 -0.02 28 29 30 AU AG AU Frequencies -- 1476.4119 1508.7049 1523.2352 Red. masses -- 1.1821 1.1113 1.1071 Frc consts -- 1.5181 1.4903 1.5135 IR Inten -- 1.4944 0.0000 5.6355 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 2 1 -0.17 0.11 -0.01 0.05 -0.01 0.00 0.02 0.01 0.00 3 6 -0.03 0.00 -0.01 0.02 -0.05 -0.03 0.01 -0.06 -0.03 4 1 0.11 0.07 -0.04 -0.06 0.46 -0.11 -0.01 0.47 -0.12 5 1 0.01 0.07 0.10 0.03 0.21 0.43 0.05 0.21 0.44 6 6 -0.03 0.00 -0.01 -0.02 0.05 0.03 0.01 -0.06 -0.03 7 1 0.01 0.07 0.10 -0.03 -0.21 -0.43 0.05 0.21 0.44 8 1 0.11 0.07 -0.04 0.06 -0.46 0.11 -0.01 0.47 -0.12 9 6 0.06 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 10 1 -0.17 0.11 -0.01 -0.05 0.01 0.00 0.02 0.01 0.00 11 6 0.02 -0.01 0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.21 0.04 -0.44 -0.06 0.01 -0.13 0.03 -0.01 0.08 13 1 -0.35 0.23 -0.02 -0.11 0.06 0.00 0.07 -0.04 0.00 14 6 0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 15 1 -0.21 0.04 -0.44 0.06 -0.01 0.13 0.03 -0.01 0.08 16 1 -0.35 0.23 -0.02 0.11 -0.06 0.00 0.07 -0.04 0.00 31 32 33 AG AU AG Frequencies -- 1731.3926 1734.6239 3021.9535 Red. masses -- 4.4503 4.5008 1.0618 Frc consts -- 7.8601 7.9790 5.7128 IR Inten -- 0.0000 18.1428 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.13 0.13 0.23 -0.13 0.13 0.00 0.00 0.00 2 1 -0.21 0.17 0.10 -0.22 0.17 0.10 0.00 0.00 0.01 3 6 -0.03 0.02 -0.01 -0.05 0.03 -0.01 0.00 -0.05 0.00 4 1 0.10 -0.06 0.00 0.12 -0.06 -0.01 0.04 0.05 0.32 5 1 -0.10 0.03 0.02 -0.06 0.04 0.02 0.00 0.54 -0.31 6 6 0.03 -0.02 0.01 -0.05 0.03 -0.01 0.00 0.05 0.00 7 1 0.10 -0.03 -0.02 -0.06 0.04 0.02 0.00 -0.54 0.31 8 1 -0.10 0.06 0.00 0.12 -0.06 -0.01 -0.04 -0.05 -0.32 9 6 -0.23 0.13 -0.13 0.23 -0.13 0.13 0.00 0.00 0.00 10 1 0.21 -0.17 -0.10 -0.22 0.17 0.10 0.00 0.00 -0.01 11 6 0.20 -0.10 0.14 -0.20 0.10 -0.14 0.00 0.00 0.00 12 1 0.01 -0.09 -0.31 -0.02 0.08 0.31 0.00 0.00 0.00 13 1 -0.27 0.21 0.14 0.26 -0.20 -0.13 0.00 0.00 0.01 14 6 -0.20 0.10 -0.14 -0.20 0.10 -0.14 0.00 0.00 0.00 15 1 -0.01 0.09 0.31 -0.02 0.08 0.31 0.00 0.00 0.00 16 1 0.27 -0.21 -0.14 0.26 -0.20 -0.13 0.00 0.00 -0.01 34 35 36 AU AG AU Frequencies -- 3031.5024 3060.7627 3080.7440 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7460 6.0629 6.1658 IR Inten -- 53.4700 0.0000 35.5130 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 0.01 2 1 0.00 0.00 -0.01 0.00 0.01 0.05 0.00 -0.02 -0.12 3 6 0.00 -0.05 -0.01 0.01 -0.01 0.06 -0.01 0.02 -0.06 4 1 0.05 0.07 0.37 -0.07 -0.13 -0.61 0.07 0.12 0.57 5 1 0.00 0.51 -0.29 0.00 0.28 -0.14 0.00 -0.33 0.17 6 6 0.00 -0.05 -0.01 -0.01 0.01 -0.06 -0.01 0.02 -0.06 7 1 0.00 0.51 -0.29 0.00 -0.28 0.14 0.00 -0.33 0.17 8 1 0.05 0.07 0.37 0.07 0.13 0.61 0.07 0.12 0.57 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.00 -0.02 -0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 37 38 39 AG AU AU Frequencies -- 3135.3108 3136.4199 3154.6908 Red. masses -- 1.0833 1.0833 1.0664 Frc consts -- 6.2742 6.2785 6.2527 IR Inten -- 0.0000 56.3539 14.6343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 -0.01 -0.06 0.00 0.00 0.02 2 1 0.00 0.15 0.66 0.00 0.15 0.65 0.00 -0.04 -0.16 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 0.01 0.04 0.01 0.02 0.10 0.00 0.00 -0.01 5 1 0.00 -0.03 0.02 0.00 -0.05 0.02 0.00 0.01 -0.01 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.03 -0.02 0.00 -0.05 0.02 0.00 0.01 -0.01 8 1 0.00 -0.01 -0.04 0.01 0.02 0.10 0.00 0.00 -0.01 9 6 0.00 0.01 0.06 0.00 -0.01 -0.06 0.00 0.00 0.02 10 1 0.00 -0.15 -0.66 0.00 0.15 0.65 0.00 -0.04 -0.16 11 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.01 -0.03 12 1 -0.12 0.10 0.07 0.12 -0.10 -0.07 0.29 -0.23 -0.16 13 1 0.00 -0.02 -0.10 0.00 0.02 0.09 0.02 0.11 0.54 14 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.03 0.01 -0.03 15 1 0.12 -0.10 -0.07 0.12 -0.10 -0.07 0.29 -0.23 -0.16 16 1 0.00 0.02 0.10 0.00 0.02 0.09 0.02 0.11 0.54 40 41 42 AG AG AU Frequencies -- 3154.9495 3232.8835 3232.9116 Red. masses -- 1.0666 1.1155 1.1155 Frc consts -- 6.2553 6.8693 6.8695 IR Inten -- 0.0000 0.0000 45.5121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 2 1 0.00 -0.04 -0.17 0.00 -0.02 -0.07 0.00 -0.02 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.00 0.04 0.17 0.00 0.02 0.07 0.00 -0.02 -0.08 11 6 0.03 -0.01 0.03 0.03 -0.03 -0.05 -0.03 0.03 0.05 12 1 -0.29 0.23 0.16 -0.41 0.31 0.21 0.41 -0.31 -0.21 13 1 -0.02 -0.11 -0.54 0.02 0.08 0.42 -0.02 -0.08 -0.42 14 6 -0.03 0.01 -0.03 -0.03 0.03 0.05 -0.03 0.03 0.05 15 1 0.29 -0.23 -0.16 0.41 -0.31 -0.21 0.41 -0.31 -0.21 16 1 0.02 0.11 0.54 -0.02 -0.08 -0.42 -0.02 -0.08 -0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 110.919481351.931521372.89356 X 0.95293 0.03049 0.30164 Y -0.29982 0.24241 0.92268 Z 0.04499 0.96970 -0.24014 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27073 1.33494 1.31455 Zero-point vibrational energy 374112.4 (Joules/Mol) 89.41500 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.42 115.44 173.93 317.28 501.92 (Kelvin) 567.97 665.06 900.36 963.28 1133.66 1350.18 1350.42 1352.58 1354.98 1442.25 1486.11 1490.30 1500.20 1536.61 1731.41 1799.89 1854.33 1904.14 1926.39 1932.16 1990.18 2120.47 2124.22 2170.69 2191.59 2491.08 2495.73 4347.91 4361.65 4403.75 4432.50 4511.01 4512.60 4538.89 4539.26 4651.39 4651.43 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.149843 Thermal correction to Enthalpy= 0.150787 Thermal correction to Gibbs Free Energy= 0.110897 Sum of electronic and zero-point Energies= -234.469219 Sum of electronic and thermal Energies= -234.461868 Sum of electronic and thermal Enthalpies= -234.460923 Sum of electronic and thermal Free Energies= -234.500814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.028 25.461 83.956 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.250 19.500 18.003 Vibration 1 0.599 1.967 4.063 Vibration 2 0.600 1.963 3.885 Vibration 3 0.609 1.932 3.086 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.578 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.979806D-51 -51.008860 -117.452240 Total V=0 0.340969D+15 14.532715 33.462812 Vib (Bot) 0.206394D-63 -63.685303 -146.640830 Vib (Bot) 1 0.281346D+01 0.449241 1.034416 Vib (Bot) 2 0.256661D+01 0.409360 0.942586 Vib (Bot) 3 0.169018D+01 0.227932 0.524833 Vib (Bot) 4 0.896774D+00 -0.047317 -0.108951 Vib (Bot) 5 0.529265D+00 -0.276326 -0.636265 Vib (Bot) 6 0.453232D+00 -0.343679 -0.791350 Vib (Bot) 7 0.367284D+00 -0.434998 -1.001619 Vib (V=0) 0.718243D+02 1.856271 4.274222 Vib (V=0) 1 0.335755D+01 0.526022 1.211211 Vib (V=0) 2 0.311486D+01 0.493439 1.136184 Vib (V=0) 3 0.226258D+01 0.354604 0.816507 Vib (V=0) 4 0.152674D+01 0.183766 0.423137 Vib (V=0) 5 0.122809D+01 0.089232 0.205464 Vib (V=0) 6 0.117485D+01 0.069982 0.161139 Vib (V=0) 7 0.112040D+01 0.049374 0.113687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162422D+06 5.210646 11.997956 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044993 -0.000035532 -0.000004787 2 1 -0.000015581 0.000008925 0.000026895 3 6 0.000222367 0.000139629 0.000079026 4 1 -0.000025746 -0.000044817 -0.000043707 5 1 -0.000037783 -0.000036811 -0.000003585 6 6 -0.000222367 -0.000139629 -0.000079026 7 1 0.000037783 0.000036811 0.000003585 8 1 0.000025746 0.000044817 0.000043707 9 6 -0.000044993 0.000035532 0.000004787 10 1 0.000015581 -0.000008925 -0.000026895 11 6 0.000056673 -0.000041685 0.000020884 12 1 -0.000014135 0.000025441 0.000005297 13 1 0.000015246 -0.000011972 0.000001802 14 6 -0.000056673 0.000041685 -0.000020884 15 1 0.000014135 -0.000025441 -0.000005297 16 1 -0.000015246 0.000011972 -0.000001802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222367 RMS 0.000062437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145626 RMS 0.000029869 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 --- 0.00223 0.00233 0.00281 0.01867 0.01877 Eigenvalues --- 0.03146 0.03171 0.03855 0.03908 0.03983 Eigenvalues --- 0.04392 0.04518 0.04519 0.07895 0.07968 Eigenvalues --- 0.10103 0.10853 0.10913 0.11373 0.11511 Eigenvalues --- 0.12494 0.13303 0.14134 0.15533 0.16972 Eigenvalues --- 0.17189 0.20670 0.26626 0.30599 0.31585 Eigenvalues --- 0.32738 0.32873 0.33627 0.33967 0.34962 Eigenvalues --- 0.34978 0.35847 0.35855 0.36340 0.36347 Eigenvalues --- 0.64244 0.64275 Angle between quadratic step and forces= 44.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042297 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.02D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06325 0.00003 0.00000 0.00009 0.00009 2.06334 R2 2.84248 0.00002 0.00000 0.00009 0.00009 2.84257 R3 2.51984 0.00007 0.00000 0.00010 0.00010 2.51994 R4 2.07465 0.00005 0.00000 0.00020 0.00020 2.07485 R5 2.07801 0.00003 0.00000 0.00013 0.00013 2.07814 R6 2.92650 -0.00015 0.00000 -0.00086 -0.00086 2.92564 R7 2.07801 0.00003 0.00000 0.00013 0.00013 2.07814 R8 2.07465 0.00005 0.00000 0.00020 0.00020 2.07485 R9 2.84248 0.00002 0.00000 0.00009 0.00009 2.84257 R10 2.06325 0.00003 0.00000 0.00009 0.00009 2.06334 R11 2.51984 0.00007 0.00000 0.00010 0.00010 2.51994 R12 2.05391 -0.00003 0.00000 -0.00007 -0.00007 2.05384 R13 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R14 2.05391 -0.00003 0.00000 -0.00007 -0.00007 2.05384 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 2.01959 -0.00001 0.00000 0.00000 0.00000 2.01959 A2 2.07690 -0.00004 0.00000 -0.00027 -0.00027 2.07663 A3 2.18661 0.00004 0.00000 0.00028 0.00028 2.18689 A4 1.91555 -0.00001 0.00000 -0.00010 -0.00010 1.91545 A5 1.91643 -0.00003 0.00000 -0.00045 -0.00045 1.91598 A6 1.96605 0.00002 0.00000 0.00031 0.00031 1.96637 A7 1.86201 -0.00002 0.00000 -0.00050 -0.00050 1.86151 A8 1.91273 0.00001 0.00000 0.00032 0.00032 1.91305 A9 1.88799 0.00003 0.00000 0.00038 0.00038 1.88837 A10 1.88799 0.00003 0.00000 0.00038 0.00038 1.88837 A11 1.91273 0.00001 0.00000 0.00032 0.00032 1.91305 A12 1.96605 0.00002 0.00000 0.00031 0.00031 1.96637 A13 1.86201 -0.00002 0.00000 -0.00050 -0.00050 1.86151 A14 1.91643 -0.00003 0.00000 -0.00045 -0.00045 1.91598 A15 1.91555 -0.00001 0.00000 -0.00010 -0.00010 1.91545 A16 2.01959 -0.00001 0.00000 0.00000 0.00000 2.01959 A17 2.18661 0.00004 0.00000 0.00028 0.00028 2.18689 A18 2.07690 -0.00004 0.00000 -0.00027 -0.00027 2.07663 A19 2.12722 -0.00002 0.00000 -0.00017 -0.00017 2.12705 A20 2.12306 0.00003 0.00000 0.00025 0.00025 2.12331 A21 2.03289 -0.00001 0.00000 -0.00008 -0.00008 2.03281 A22 2.12722 -0.00002 0.00000 -0.00017 -0.00017 2.12705 A23 2.12306 0.00003 0.00000 0.00025 0.00025 2.12331 A24 2.03289 -0.00001 0.00000 -0.00008 -0.00008 2.03281 D1 3.08843 -0.00003 0.00000 -0.00071 -0.00071 3.08772 D2 1.04689 0.00002 0.00000 0.00022 0.00022 1.04711 D3 -1.05843 -0.00001 0.00000 -0.00016 -0.00016 -1.05860 D4 -0.06694 -0.00002 0.00000 -0.00028 -0.00028 -0.06722 D5 -2.10848 0.00003 0.00000 0.00065 0.00065 -2.10783 D6 2.06938 0.00000 0.00000 0.00027 0.00027 2.06965 D7 -0.00644 -0.00001 0.00000 -0.00014 -0.00014 -0.00658 D8 3.14008 0.00000 0.00000 0.00006 0.00006 3.14015 D9 -3.13384 -0.00001 0.00000 -0.00059 -0.00059 -3.13443 D10 0.01269 -0.00001 0.00000 -0.00039 -0.00039 0.01231 D11 -1.02004 -0.00001 0.00000 -0.00010 -0.00010 -1.02014 D12 1.00369 -0.00001 0.00000 -0.00032 -0.00032 1.00337 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11787 0.00000 0.00000 0.00021 0.00022 1.11808 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00369 0.00001 0.00000 0.00032 0.00032 -1.00337 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11787 0.00000 0.00000 -0.00021 -0.00022 -1.11808 D19 1.02004 0.00001 0.00000 0.00010 0.00010 1.02014 D20 1.05843 0.00001 0.00000 0.00016 0.00016 1.05860 D21 -2.06938 0.00000 0.00000 -0.00027 -0.00027 -2.06965 D22 -1.04689 -0.00002 0.00000 -0.00022 -0.00022 -1.04711 D23 2.10848 -0.00003 0.00000 -0.00065 -0.00065 2.10783 D24 -3.08843 0.00003 0.00000 0.00071 0.00071 -3.08772 D25 0.06694 0.00002 0.00000 0.00028 0.00028 0.06722 D26 3.13384 0.00001 0.00000 0.00059 0.00059 3.13443 D27 -0.01269 0.00001 0.00000 0.00039 0.00039 -0.01231 D28 0.00644 0.00001 0.00000 0.00014 0.00014 0.00658 D29 -3.14008 0.00000 0.00000 -0.00006 -0.00006 -3.14015 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-2.260139D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3334 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0979 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0996 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5486 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0979 -DE/DX = 0.0001 ! ! R9 R(6,9) 1.5042 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3334 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7142 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.9977 -DE/DX = 0.0 ! ! A3 A(3,1,14) 125.2835 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.753 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.8031 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.6466 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.6855 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.5913 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.174 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.174 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.5913 -DE/DX = 0.0 ! ! A12 A(3,6,9) 112.6466 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.6855 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.8031 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.753 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.7142 -DE/DX = 0.0 ! ! A17 A(6,9,11) 125.2835 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9977 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8808 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.6426 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.476 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.8808 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.6426 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.476 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 176.9542 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 59.9826 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -60.6437 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) -3.8356 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -120.8072 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 118.5665 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -0.3692 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 179.9135 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -179.5556 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 0.7271 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -58.444 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 57.507 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 64.0489 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) -57.507 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -64.0489 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 58.444 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 60.6437 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) -118.5665 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -59.9826 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) 120.8072 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -176.9542 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) 3.8356 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 179.5556 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -0.7271 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.3692 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C6H10|ZH2613|21-Ja n-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-1.8298117547,0.5174245542,0.3782 886944|H,-1.8203102403,0.7562136225,1.4436395292|C,-0.6899071589,-0.33 39423925,-0.1099039465|H,-0.8245710646,-0.5584074057,-1.1760983345|H,- 0.6922487431,-1.2982909044,0.4185177147|C,0.6899071589,0.3339423925,0. 1099039465|H,0.6922487431,1.2982909044,-0.4185177147|H,0.8245710646,0. 5584074057,1.1760983345|C,1.8298117547,-0.5174245542,-0.3782886944|H,1 .8203102403,-0.7562136225,-1.4436395292|C,2.8132162354,-0.9981998288,0 .3831861469|H,3.6078734786,-1.6155193262,-0.0276068831|H,2.864028411,- 0.7883264946,1.4500684749|C,-2.8132162354,0.9981998288,-0.3831861469|H 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:14:46 2016.