Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- Optimisation of hexadiene (Gauch 4) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25678 -0.73163 1.07445 C 0.25678 0.73163 1.07445 H -1.34172 -0.73572 1.07885 H -0.07486 1.2115 1.99162 H 1.34172 0.73572 1.07885 C -0.25678 1.51182 -0.10987 C 0.49937 2.13765 -0.98594 H -1.32819 1.53782 -0.21464 H 0.07923 2.68117 -1.81056 H 1.57173 2.13075 -0.91717 C 0.25678 -1.51182 -0.10987 C -0.49937 -2.13765 -0.98594 H 1.32819 -1.53782 -0.21464 H -0.07923 -2.68117 -1.81056 H -1.57173 -2.13075 -0.91717 H 0.07486 -1.2115 1.99162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,3) 1.085 estimate D2E/DX2 ! ! R3 R(1,11) 1.5083 estimate D2E/DX2 ! ! R4 R(1,16) 1.087 estimate D2E/DX2 ! ! R5 R(2,4) 1.087 estimate D2E/DX2 ! ! R6 R(2,5) 1.085 estimate D2E/DX2 ! ! R7 R(2,6) 1.5083 estimate D2E/DX2 ! ! R8 R(6,7) 1.3156 estimate D2E/DX2 ! ! R9 R(6,8) 1.0768 estimate D2E/DX2 ! ! R10 R(7,9) 1.0733 estimate D2E/DX2 ! ! R11 R(7,10) 1.0746 estimate D2E/DX2 ! ! R12 R(11,12) 1.3156 estimate D2E/DX2 ! ! R13 R(11,13) 1.0768 estimate D2E/DX2 ! ! R14 R(12,14) 1.0733 estimate D2E/DX2 ! ! R15 R(12,15) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5558 estimate D2E/DX2 ! ! A2 A(2,1,11) 112.0435 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.3928 estimate D2E/DX2 ! ! A4 A(3,1,11) 109.9813 estimate D2E/DX2 ! ! A5 A(3,1,16) 107.4587 estimate D2E/DX2 ! ! A6 A(11,1,16) 109.2865 estimate D2E/DX2 ! ! A7 A(1,2,4) 108.3928 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.5558 estimate D2E/DX2 ! ! A9 A(1,2,6) 112.0435 estimate D2E/DX2 ! ! A10 A(4,2,5) 107.4587 estimate D2E/DX2 ! ! A11 A(4,2,6) 109.2865 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.9813 estimate D2E/DX2 ! ! A13 A(2,6,7) 124.9739 estimate D2E/DX2 ! ! A14 A(2,6,8) 115.3188 estimate D2E/DX2 ! ! A15 A(7,6,8) 119.7073 estimate D2E/DX2 ! ! A16 A(6,7,9) 121.8384 estimate D2E/DX2 ! ! A17 A(6,7,10) 121.8624 estimate D2E/DX2 ! ! A18 A(9,7,10) 116.299 estimate D2E/DX2 ! ! A19 A(1,11,12) 124.9739 estimate D2E/DX2 ! ! A20 A(1,11,13) 115.3188 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.7073 estimate D2E/DX2 ! ! A22 A(11,12,14) 121.8384 estimate D2E/DX2 ! ! A23 A(11,12,15) 121.8624 estimate D2E/DX2 ! ! A24 A(14,12,15) 116.299 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 62.5294 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.5068 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -58.1452 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -175.1226 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -58.1452 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 64.2028 estimate D2E/DX2 ! ! D7 D(16,1,2,4) -54.448 estimate D2E/DX2 ! ! D8 D(16,1,2,5) 62.5294 estimate D2E/DX2 ! ! D9 D(16,1,2,6) -175.1226 estimate D2E/DX2 ! ! D10 D(2,1,11,12) -123.9391 estimate D2E/DX2 ! ! D11 D(2,1,11,13) 56.1076 estimate D2E/DX2 ! ! D12 D(3,1,11,12) -1.8338 estimate D2E/DX2 ! ! D13 D(3,1,11,13) 178.213 estimate D2E/DX2 ! ! D14 D(16,1,11,12) 115.9057 estimate D2E/DX2 ! ! D15 D(16,1,11,13) -64.0476 estimate D2E/DX2 ! ! D16 D(1,2,6,7) -123.9391 estimate D2E/DX2 ! ! D17 D(1,2,6,8) 56.1076 estimate D2E/DX2 ! ! D18 D(4,2,6,7) 115.9057 estimate D2E/DX2 ! ! D19 D(4,2,6,8) -64.0476 estimate D2E/DX2 ! ! D20 D(5,2,6,7) -1.8338 estimate D2E/DX2 ! ! D21 D(5,2,6,8) 178.213 estimate D2E/DX2 ! ! D22 D(2,6,7,9) -179.8456 estimate D2E/DX2 ! ! D23 D(2,6,7,10) 0.3268 estimate D2E/DX2 ! ! D24 D(8,6,7,9) 0.1058 estimate D2E/DX2 ! ! D25 D(8,6,7,10) -179.7219 estimate D2E/DX2 ! ! D26 D(1,11,12,14) -179.8456 estimate D2E/DX2 ! ! D27 D(1,11,12,15) 0.3268 estimate D2E/DX2 ! ! D28 D(13,11,12,14) 0.1058 estimate D2E/DX2 ! ! D29 D(13,11,12,15) -179.7219 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256782 -0.731627 1.074450 2 6 0 0.256782 0.731627 1.074450 3 1 0 -1.341720 -0.735721 1.078850 4 1 0 -0.074860 1.211501 1.991621 5 1 0 1.341720 0.735721 1.078850 6 6 0 -0.256782 1.511819 -0.109866 7 6 0 0.499368 2.137646 -0.985935 8 1 0 -1.328185 1.537818 -0.214636 9 1 0 0.079233 2.681173 -1.810560 10 1 0 1.571732 2.130745 -0.917170 11 6 0 0.256782 -1.511819 -0.109866 12 6 0 -0.499368 -2.137646 -0.985935 13 1 0 1.328185 -1.537818 -0.214636 14 1 0 -0.079233 -2.681173 -1.810560 15 1 0 -1.571732 -2.130745 -0.917170 16 1 0 0.074860 -1.211501 1.991621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550761 0.000000 3 H 1.084955 2.169871 0.000000 4 H 2.156396 1.086954 2.495948 0.000000 5 H 2.169871 1.084955 3.060391 1.751062 0.000000 6 C 2.536859 1.508328 2.764339 2.130618 2.137892 7 C 3.612434 2.506177 3.988631 3.170697 2.634063 8 H 2.821352 2.196317 2.615773 2.558296 3.073249 9 H 4.481450 3.486479 4.694993 4.079248 3.705043 10 H 3.937409 2.766437 4.548508 3.466604 2.446036 11 C 1.508328 2.536859 2.137892 3.455822 2.764339 12 C 2.506177 3.612434 2.634063 4.501426 3.988631 13 H 2.196317 2.821352 3.073249 3.794056 2.615773 14 H 3.486479 4.481450 3.705043 5.441462 4.694993 15 H 2.766437 3.937409 2.446036 4.676783 4.548508 16 H 1.086954 2.156396 1.751062 2.427623 2.495948 6 7 8 9 10 6 C 0.000000 7 C 1.315644 0.000000 8 H 1.076827 2.072353 0.000000 9 H 2.091089 1.073285 2.415587 0.000000 10 H 2.092432 1.074589 3.042143 1.824464 0.000000 11 C 3.066942 3.760976 3.438515 4.528252 3.955895 12 C 3.760976 4.390398 3.845891 4.922987 4.744823 13 H 3.438515 3.845891 4.063968 4.680464 3.743157 14 H 4.528252 4.922987 4.680464 5.364687 5.165112 15 H 3.955895 4.744823 3.743157 5.165112 5.295438 16 H 3.455822 4.501426 3.794056 5.441462 4.676783 11 12 13 14 15 11 C 0.000000 12 C 1.315644 0.000000 13 H 1.076827 2.072353 0.000000 14 H 2.091089 1.073285 2.415587 0.000000 15 H 2.092432 1.074589 3.042143 1.824464 0.000000 16 H 2.130618 3.170697 2.558296 4.079248 3.466604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256782 -0.731627 1.074450 2 6 0 0.256782 0.731627 1.074450 3 1 0 -1.341720 -0.735721 1.078850 4 1 0 -0.074860 1.211501 1.991621 5 1 0 1.341720 0.735721 1.078850 6 6 0 -0.256782 1.511819 -0.109866 7 6 0 0.499368 2.137646 -0.985935 8 1 0 -1.328185 1.537818 -0.214636 9 1 0 0.079233 2.681173 -1.810560 10 1 0 1.571732 2.130745 -0.917170 11 6 0 0.256782 -1.511819 -0.109866 12 6 0 -0.499368 -2.137646 -0.985935 13 1 0 1.328185 -1.537818 -0.214636 14 1 0 -0.079233 -2.681173 -1.810560 15 1 0 -1.571732 -2.130745 -0.917170 16 1 0 0.074860 -1.211501 1.991621 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7452995 2.1862307 1.7837407 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7350052486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608532445 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18386 -10.18367 -10.17976 -10.17974 -10.16735 Alpha occ. eigenvalues -- -10.16735 -0.81021 -0.76657 -0.71254 -0.63020 Alpha occ. eigenvalues -- -0.55488 -0.55254 -0.46846 -0.45749 -0.43190 Alpha occ. eigenvalues -- -0.43001 -0.39516 -0.36989 -0.35444 -0.33594 Alpha occ. eigenvalues -- -0.32766 -0.25227 -0.25084 Alpha virt. eigenvalues -- 0.02964 0.03180 0.11462 0.11642 0.13432 Alpha virt. eigenvalues -- 0.14774 0.15775 0.17841 0.18514 0.19581 Alpha virt. eigenvalues -- 0.19852 0.20362 0.23874 0.29406 0.31164 Alpha virt. eigenvalues -- 0.36929 0.39080 0.48913 0.49281 0.51604 Alpha virt. eigenvalues -- 0.53757 0.53777 0.58478 0.62044 0.63269 Alpha virt. eigenvalues -- 0.65861 0.66188 0.68778 0.68811 0.71673 Alpha virt. eigenvalues -- 0.75678 0.77666 0.81315 0.86273 0.86397 Alpha virt. eigenvalues -- 0.86835 0.88984 0.90592 0.92550 0.93767 Alpha virt. eigenvalues -- 0.95163 0.96172 0.99100 0.99546 1.11884 Alpha virt. eigenvalues -- 1.12341 1.17487 1.24862 1.33252 1.36259 Alpha virt. eigenvalues -- 1.38603 1.48142 1.49712 1.61343 1.63268 Alpha virt. eigenvalues -- 1.67987 1.71174 1.76379 1.86877 1.89631 Alpha virt. eigenvalues -- 1.90123 1.96648 1.99658 2.00472 2.03517 Alpha virt. eigenvalues -- 2.13809 2.17524 2.21711 2.24344 2.26909 Alpha virt. eigenvalues -- 2.34649 2.37863 2.46501 2.48200 2.52282 Alpha virt. eigenvalues -- 2.60265 2.61665 2.78685 2.81645 2.89448 Alpha virt. eigenvalues -- 2.91908 4.09939 4.16414 4.19591 4.36672 Alpha virt. eigenvalues -- 4.38877 4.51834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063835 0.339667 0.369604 -0.036518 -0.037152 -0.048085 2 C 0.339667 5.063835 -0.037152 0.363068 0.369604 0.400158 3 H 0.369604 -0.037152 0.595023 -0.002650 0.005346 -0.005946 4 H -0.036518 0.363068 -0.002650 0.599586 -0.034813 -0.035187 5 H -0.037152 0.369604 0.005346 -0.034813 0.595023 -0.039292 6 C -0.048085 0.400158 -0.005946 -0.035187 -0.039292 4.737541 7 C -0.000995 -0.033100 0.000194 0.000449 -0.006834 0.697583 8 H -0.001664 -0.060776 0.004148 -0.001325 0.005627 0.369077 9 H -0.000152 0.005537 0.000004 -0.000230 0.000044 -0.023839 10 H 0.000264 -0.014286 0.000017 0.000217 0.007303 -0.034885 11 C 0.400158 -0.048085 -0.039292 0.005061 -0.005946 0.002106 12 C -0.033100 -0.000995 -0.006834 -0.000107 0.000194 0.001583 13 H -0.060776 -0.001664 0.005627 -0.000050 0.004148 -0.000605 14 H 0.005537 -0.000152 0.000044 0.000004 0.000004 -0.000030 15 H -0.014286 0.000264 0.007303 -0.000009 0.000017 -0.000018 16 H 0.363068 -0.036518 -0.034813 -0.003050 -0.002650 0.005061 7 8 9 10 11 12 1 C -0.000995 -0.001664 -0.000152 0.000264 0.400158 -0.033100 2 C -0.033100 -0.060776 0.005537 -0.014286 -0.048085 -0.000995 3 H 0.000194 0.004148 0.000004 0.000017 -0.039292 -0.006834 4 H 0.000449 -0.001325 -0.000230 0.000217 0.005061 -0.000107 5 H -0.006834 0.005627 0.000044 0.007303 -0.005946 0.000194 6 C 0.697583 0.369077 -0.023839 -0.034885 0.002106 0.001583 7 C 4.993636 -0.048265 0.365812 0.370071 0.001583 -0.000215 8 H -0.048265 0.614483 -0.009171 0.006736 -0.000605 0.000304 9 H 0.365812 -0.009171 0.571815 -0.046163 -0.000030 0.000015 10 H 0.370071 0.006736 -0.046163 0.578657 -0.000018 0.000009 11 C 0.001583 -0.000605 -0.000030 -0.000018 4.737541 0.697583 12 C -0.000215 0.000304 0.000015 0.000009 0.697583 4.993636 13 H 0.000304 0.000046 0.000001 0.000021 0.369077 -0.048265 14 H 0.000015 0.000001 0.000000 0.000000 -0.023839 0.365812 15 H 0.000009 0.000021 0.000000 0.000000 -0.034885 0.370071 16 H -0.000107 -0.000050 0.000004 -0.000009 -0.035187 0.000449 13 14 15 16 1 C -0.060776 0.005537 -0.014286 0.363068 2 C -0.001664 -0.000152 0.000264 -0.036518 3 H 0.005627 0.000044 0.007303 -0.034813 4 H -0.000050 0.000004 -0.000009 -0.003050 5 H 0.004148 0.000004 0.000017 -0.002650 6 C -0.000605 -0.000030 -0.000018 0.005061 7 C 0.000304 0.000015 0.000009 -0.000107 8 H 0.000046 0.000001 0.000021 -0.000050 9 H 0.000001 0.000000 0.000000 0.000004 10 H 0.000021 0.000000 0.000000 -0.000009 11 C 0.369077 -0.023839 -0.034885 -0.035187 12 C -0.048265 0.365812 0.370071 0.000449 13 H 0.614483 -0.009171 0.006736 -0.001325 14 H -0.009171 0.571815 -0.046163 -0.000230 15 H 0.006736 -0.046163 0.578657 0.000217 16 H -0.001325 -0.000230 0.000217 0.599586 Mulliken charges: 1 1 C -0.309405 2 C -0.309405 3 H 0.139377 4 H 0.145556 5 H 0.139377 6 C -0.025222 7 C -0.340139 8 H 0.121413 9 H 0.136354 10 H 0.132066 11 C -0.025222 12 C -0.340139 13 H 0.121413 14 H 0.136354 15 H 0.132066 16 H 0.145556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024472 2 C -0.024472 6 C 0.096191 7 C -0.071719 11 C 0.096191 12 C -0.071719 Electronic spatial extent (au): = 733.6925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4318 Tot= 0.4318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7562 YY= -40.3916 ZZ= -37.4094 XY= -0.3253 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0962 YY= -2.5392 ZZ= 0.4430 XY= -0.3253 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3298 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5781 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.0961 XYZ= -0.4213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6474 YYYY= -679.8541 ZZZZ= -249.8682 XXXY= -34.9561 XXXZ= 0.0000 YYYX= -41.3193 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.5180 XXZZ= -62.1974 YYZZ= -134.9368 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5774 N-N= 2.187350052486D+02 E-N=-9.797379621712D+02 KE= 2.325022638107D+02 Symmetry A KE= 1.173238689553D+02 Symmetry B KE= 1.151783948554D+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 0.009283308 0.004705653 -0.008530814 2 6 -0.009283308 -0.004705653 -0.008530814 3 1 -0.008251542 -0.000818166 0.000500245 4 1 -0.001834835 0.003362649 0.007527881 5 1 0.008251542 0.000818166 0.000500245 6 6 0.000317098 -0.009604986 0.017429089 7 6 0.005568452 0.005892221 -0.008520556 8 1 -0.010264294 0.000457175 -0.001336770 9 1 -0.003743982 0.005177219 -0.007808346 10 1 0.009943681 -0.000064808 0.000739271 11 6 -0.000317098 0.009604986 0.017429089 12 6 -0.005568452 -0.005892221 -0.008520556 13 1 0.010264294 -0.000457175 -0.001336770 14 1 0.003743982 -0.005177219 -0.007808346 15 1 -0.009943681 0.000064808 0.000739271 16 1 0.001834835 -0.003362649 0.007527881 ------------------------------------------------------------------- Cartesian Forces: Max 0.017429089 RMS 0.006965612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022373676 RMS 0.005364212 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 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04123 Eigenvalues --- 0.04123 0.05419 0.05419 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27587 0.31519 0.31519 Eigenvalues --- 0.35167 0.35167 0.35402 0.35402 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63029 0.63029 RFO step: Lambda=-4.38041621D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03984972 RMS(Int)= 0.00019536 Iteration 2 RMS(Cart)= 0.00027074 RMS(Int)= 0.00002531 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002531 ClnCor: largest displacement from symmetrization is 9.68D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93051 0.00091 0.00000 0.00323 0.00323 2.93375 R2 2.05027 0.00826 0.00000 0.02303 0.02303 2.07330 R3 2.85033 -0.00005 0.00000 -0.00015 -0.00015 2.85018 R4 2.05404 0.00840 0.00000 0.02358 0.02358 2.07763 R5 2.05404 0.00840 0.00000 0.02358 0.02358 2.07763 R6 2.05027 0.00826 0.00000 0.02303 0.02303 2.07330 R7 2.85033 -0.00005 0.00000 -0.00015 -0.00015 2.85018 R8 2.48621 0.02237 0.00000 0.03525 0.03525 2.52146 R9 2.03491 0.01036 0.00000 0.02813 0.02813 2.06304 R10 2.02822 0.01009 0.00000 0.02708 0.02708 2.05529 R11 2.03068 0.00997 0.00000 0.02687 0.02687 2.05755 R12 2.48621 0.02237 0.00000 0.03525 0.03525 2.52146 R13 2.03491 0.01036 0.00000 0.02813 0.02813 2.06304 R14 2.02822 0.01009 0.00000 0.02708 0.02708 2.05529 R15 2.03068 0.00997 0.00000 0.02687 0.02687 2.05755 A1 1.91211 -0.00055 0.00000 0.00112 0.00107 1.91318 A2 1.95553 0.00412 0.00000 0.02159 0.02154 1.97706 A3 1.89181 -0.00149 0.00000 -0.00755 -0.00758 1.88423 A4 1.91954 -0.00154 0.00000 -0.00495 -0.00504 1.91450 A5 1.87551 0.00007 0.00000 -0.01063 -0.01067 1.86484 A6 1.90741 -0.00077 0.00000 -0.00095 -0.00094 1.90646 A7 1.89181 -0.00149 0.00000 -0.00755 -0.00758 1.88423 A8 1.91211 -0.00055 0.00000 0.00112 0.00107 1.91318 A9 1.95553 0.00412 0.00000 0.02159 0.02154 1.97706 A10 1.87551 0.00007 0.00000 -0.01063 -0.01067 1.86484 A11 1.90741 -0.00077 0.00000 -0.00095 -0.00094 1.90646 A12 1.91954 -0.00154 0.00000 -0.00495 -0.00504 1.91450 A13 2.18121 0.00157 0.00000 0.00700 0.00700 2.18820 A14 2.01269 -0.00039 0.00000 -0.00109 -0.00109 2.01160 A15 2.08929 -0.00118 0.00000 -0.00591 -0.00591 2.08338 A16 2.12648 0.00035 0.00000 0.00214 0.00214 2.12862 A17 2.12690 -0.00026 0.00000 -0.00158 -0.00158 2.12532 A18 2.02980 -0.00009 0.00000 -0.00056 -0.00056 2.02924 A19 2.18121 0.00157 0.00000 0.00700 0.00700 2.18820 A20 2.01269 -0.00039 0.00000 -0.00109 -0.00109 2.01160 A21 2.08929 -0.00118 0.00000 -0.00591 -0.00591 2.08338 A22 2.12648 0.00035 0.00000 0.00214 0.00214 2.12862 A23 2.12690 -0.00026 0.00000 -0.00158 -0.00158 2.12532 A24 2.02980 -0.00009 0.00000 -0.00056 -0.00056 2.02924 D1 1.09134 0.00013 0.00000 0.00926 0.00922 1.10057 D2 3.13299 -0.00095 0.00000 -0.00714 -0.00718 3.12581 D3 -1.01483 -0.00050 0.00000 0.00196 0.00197 -1.01286 D4 -3.05647 0.00057 0.00000 0.01835 0.01837 -3.03809 D5 -1.01483 -0.00050 0.00000 0.00196 0.00197 -1.01286 D6 1.12055 -0.00005 0.00000 0.01105 0.01112 1.13167 D7 -0.95030 0.00120 0.00000 0.02566 0.02563 -0.92467 D8 1.09134 0.00013 0.00000 0.00926 0.00922 1.10057 D9 -3.05647 0.00057 0.00000 0.01835 0.01837 -3.03809 D10 -2.16315 -0.00026 0.00000 -0.00325 -0.00323 -2.16638 D11 0.97926 -0.00028 0.00000 -0.00407 -0.00405 0.97521 D12 -0.03201 0.00077 0.00000 0.00943 0.00942 -0.02258 D13 3.11040 0.00075 0.00000 0.00861 0.00860 3.11901 D14 2.02294 -0.00051 0.00000 -0.00696 -0.00697 2.01597 D15 -1.11784 -0.00053 0.00000 -0.00778 -0.00779 -1.12563 D16 -2.16315 -0.00026 0.00000 -0.00325 -0.00323 -2.16638 D17 0.97926 -0.00028 0.00000 -0.00407 -0.00405 0.97521 D18 2.02294 -0.00051 0.00000 -0.00696 -0.00697 2.01597 D19 -1.11784 -0.00053 0.00000 -0.00778 -0.00779 -1.12563 D20 -0.03201 0.00077 0.00000 0.00943 0.00942 -0.02258 D21 3.11040 0.00075 0.00000 0.00861 0.00860 3.11901 D22 -3.13890 0.00001 0.00000 0.00000 0.00000 -3.13890 D23 0.00570 -0.00006 0.00000 -0.00183 -0.00183 0.00387 D24 0.00185 0.00002 0.00000 0.00085 0.00085 0.00270 D25 -3.13674 -0.00004 0.00000 -0.00097 -0.00098 -3.13771 D26 -3.13890 0.00001 0.00000 0.00000 0.00000 -3.13890 D27 0.00570 -0.00006 0.00000 -0.00183 -0.00183 0.00387 D28 0.00185 0.00002 0.00000 0.00085 0.00085 0.00270 D29 -3.13674 -0.00004 0.00000 -0.00097 -0.00098 -3.13771 Item Value Threshold Converged? Maximum Force 0.022374 0.000450 NO RMS Force 0.005364 0.000300 NO Maximum Displacement 0.148348 0.001800 NO RMS Displacement 0.039884 0.001200 NO Predicted change in Energy=-2.218791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253509 -0.733673 1.063528 2 6 0 0.253509 0.733673 1.063528 3 1 0 -1.350570 -0.744314 1.071685 4 1 0 -0.076703 1.206421 1.999597 5 1 0 1.350570 0.744314 1.071685 6 6 0 -0.253888 1.539610 -0.106014 7 6 0 0.510152 2.191761 -0.984247 8 1 0 -1.339807 1.571257 -0.213786 9 1 0 0.083881 2.759676 -1.808063 10 1 0 1.596785 2.183645 -0.915946 11 6 0 0.253888 -1.539610 -0.106014 12 6 0 -0.510152 -2.191761 -0.984247 13 1 0 1.339807 -1.571257 -0.213786 14 1 0 -0.083881 -2.759676 -1.808063 15 1 0 -1.596785 -2.183645 -0.915946 16 1 0 0.076703 -1.206421 1.999597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552473 0.000000 3 H 1.097143 2.181188 0.000000 4 H 2.161354 1.099434 2.507813 0.000000 5 H 2.181188 1.097143 3.084181 1.763993 0.000000 6 C 2.556491 1.508249 2.793921 2.139160 2.143305 7 C 3.651675 2.526909 4.038525 3.196657 2.651087 8 H 2.850312 2.207201 2.648476 2.574413 3.094253 9 H 4.534683 3.518451 4.756947 4.115417 3.736192 10 H 3.981539 2.797343 4.605489 3.500845 2.466368 11 C 1.508249 2.556491 2.143305 3.476144 2.793921 12 C 2.526909 3.651675 2.651087 4.543000 4.038525 13 H 2.207201 2.850312 3.094253 3.823750 2.648476 14 H 3.518451 4.534683 3.736192 5.498022 4.756947 15 H 2.797343 3.981539 2.466368 4.722667 4.605489 16 H 1.099434 2.161354 1.763993 2.417715 2.507813 6 7 8 9 10 6 C 0.000000 7 C 1.334299 0.000000 8 H 1.091712 2.097853 0.000000 9 H 2.121231 1.087615 2.445597 0.000000 10 H 2.120321 1.088807 3.080847 1.848394 0.000000 11 C 3.120807 3.841887 3.496995 4.627065 4.040048 12 C 3.841887 4.500699 3.929662 5.054530 4.856751 13 H 3.496995 3.929662 4.129858 4.782891 3.828623 14 H 4.627065 5.054530 4.782891 5.521900 5.296879 15 H 4.040048 4.856751 3.828623 5.296879 5.410371 16 H 3.476144 4.543000 3.823750 5.498022 4.722667 11 12 13 14 15 11 C 0.000000 12 C 1.334299 0.000000 13 H 1.091712 2.097853 0.000000 14 H 2.121231 1.087615 2.445597 0.000000 15 H 2.120321 1.088807 3.080847 1.848394 0.000000 16 H 2.139160 3.196657 2.574413 4.115417 3.500845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253631 -0.733631 1.064698 2 6 0 0.253631 0.733631 1.064698 3 1 0 -1.350694 -0.744089 1.072855 4 1 0 -0.076502 1.206434 2.000766 5 1 0 1.350694 0.744089 1.072855 6 6 0 -0.253631 1.539652 -0.104844 7 6 0 0.510519 2.191676 -0.983077 8 1 0 -1.339545 1.571481 -0.212616 9 1 0 0.084342 2.759661 -1.806893 10 1 0 1.597150 2.183379 -0.914776 11 6 0 0.253631 -1.539652 -0.104844 12 6 0 -0.510519 -2.191676 -0.983077 13 1 0 1.339545 -1.571481 -0.212616 14 1 0 -0.084342 -2.759661 -1.806893 15 1 0 -1.597150 -2.183379 -0.914776 16 1 0 0.076502 -1.206434 2.000766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7707383 2.0980148 1.7299791 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5215403770 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= 2.65D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000248 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610653598 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001873363 0.001001136 -0.002388560 2 6 -0.001873363 -0.001001136 -0.002388560 3 1 -0.000488040 -0.000177128 0.000329940 4 1 0.000137914 -0.000028001 0.000534308 5 1 0.000488040 0.000177128 0.000329940 6 6 0.001771073 -0.000436967 0.001041681 7 6 -0.000966991 -0.000378359 0.000334044 8 1 0.000041209 0.000411189 -0.000636645 9 1 -0.000077167 -0.000239039 0.000554835 10 1 -0.000287011 -0.000244597 0.000230398 11 6 -0.001771073 0.000436967 0.001041681 12 6 0.000966991 0.000378359 0.000334044 13 1 -0.000041209 -0.000411189 -0.000636645 14 1 0.000077167 0.000239039 0.000554835 15 1 0.000287011 0.000244597 0.000230398 16 1 -0.000137914 0.000028001 0.000534308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388560 RMS 0.000857456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924488 RMS 0.000591362 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4159D-01 Trust test= 9.56D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01721 0.01721 Eigenvalues --- 0.03204 0.03205 0.03205 0.03205 0.03974 Eigenvalues --- 0.03977 0.05331 0.05387 0.09429 0.09433 Eigenvalues --- 0.12877 0.12902 0.15898 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21661 0.21966 Eigenvalues --- 0.22000 0.22019 0.27529 0.31048 0.31519 Eigenvalues --- 0.34888 0.35167 0.35302 0.35402 0.36376 Eigenvalues --- 0.36380 0.36656 0.36704 0.36818 0.37741 Eigenvalues --- 0.63029 0.67052 RFO step: Lambda=-8.24355771D-05 EMin= 2.30311831D-03 Quartic linear search produced a step of -0.01716. Iteration 1 RMS(Cart)= 0.00632215 RMS(Int)= 0.00001820 Iteration 2 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 1.90D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93375 -0.00190 -0.00006 -0.00665 -0.00670 2.92704 R2 2.07330 0.00049 -0.00040 0.00216 0.00176 2.07506 R3 2.85018 -0.00181 0.00000 -0.00566 -0.00565 2.84452 R4 2.07763 0.00040 -0.00040 0.00194 0.00153 2.07916 R5 2.07763 0.00040 -0.00040 0.00194 0.00153 2.07916 R6 2.07330 0.00049 -0.00040 0.00216 0.00176 2.07506 R7 2.85018 -0.00181 0.00000 -0.00566 -0.00565 2.84452 R8 2.52146 -0.00192 -0.00060 -0.00177 -0.00238 2.51908 R9 2.06304 0.00004 -0.00048 0.00107 0.00059 2.06362 R10 2.05529 -0.00051 -0.00046 -0.00043 -0.00090 2.05440 R11 2.05755 -0.00027 -0.00046 0.00020 -0.00026 2.05728 R12 2.52146 -0.00192 -0.00060 -0.00177 -0.00238 2.51908 R13 2.06304 0.00004 -0.00048 0.00107 0.00059 2.06362 R14 2.05529 -0.00051 -0.00046 -0.00043 -0.00090 2.05440 R15 2.05755 -0.00027 -0.00046 0.00020 -0.00026 2.05728 A1 1.91318 -0.00006 -0.00002 0.00051 0.00049 1.91366 A2 1.97706 0.00062 -0.00037 0.00446 0.00409 1.98116 A3 1.88423 -0.00035 0.00013 -0.00282 -0.00269 1.88154 A4 1.91450 -0.00017 0.00009 0.00041 0.00049 1.91499 A5 1.86484 -0.00010 0.00018 -0.00421 -0.00403 1.86081 A6 1.90646 0.00002 0.00002 0.00108 0.00110 1.90756 A7 1.88423 -0.00035 0.00013 -0.00282 -0.00269 1.88154 A8 1.91318 -0.00006 -0.00002 0.00051 0.00049 1.91366 A9 1.97706 0.00062 -0.00037 0.00446 0.00409 1.98116 A10 1.86484 -0.00010 0.00018 -0.00421 -0.00403 1.86081 A11 1.90646 0.00002 0.00002 0.00108 0.00110 1.90756 A12 1.91450 -0.00017 0.00009 0.00041 0.00049 1.91499 A13 2.18820 -0.00009 -0.00012 -0.00014 -0.00026 2.18794 A14 2.01160 0.00082 0.00002 0.00494 0.00496 2.01656 A15 2.08338 -0.00074 0.00010 -0.00480 -0.00470 2.07868 A16 2.12862 -0.00018 -0.00004 -0.00102 -0.00106 2.12756 A17 2.12532 -0.00026 0.00003 -0.00168 -0.00165 2.12367 A18 2.02924 0.00044 0.00001 0.00270 0.00271 2.03196 A19 2.18820 -0.00009 -0.00012 -0.00014 -0.00026 2.18794 A20 2.01160 0.00082 0.00002 0.00494 0.00496 2.01656 A21 2.08338 -0.00074 0.00010 -0.00480 -0.00470 2.07868 A22 2.12862 -0.00018 -0.00004 -0.00102 -0.00106 2.12756 A23 2.12532 -0.00026 0.00003 -0.00168 -0.00165 2.12367 A24 2.02924 0.00044 0.00001 0.00270 0.00271 2.03196 D1 1.10057 0.00001 -0.00016 0.00249 0.00233 1.10290 D2 3.12581 -0.00034 0.00012 -0.00380 -0.00368 3.12213 D3 -1.01286 -0.00017 -0.00003 0.00025 0.00022 -1.01264 D4 -3.03809 0.00018 -0.00032 0.00655 0.00623 -3.03186 D5 -1.01286 -0.00017 -0.00003 0.00025 0.00022 -1.01264 D6 1.13167 0.00000 -0.00019 0.00430 0.00411 1.13578 D7 -0.92467 0.00036 -0.00044 0.00879 0.00835 -0.91632 D8 1.10057 0.00001 -0.00016 0.00249 0.00233 1.10290 D9 -3.03809 0.00018 -0.00032 0.00655 0.00623 -3.03186 D10 -2.16638 -0.00008 0.00006 -0.00009 -0.00003 -2.16641 D11 0.97521 -0.00006 0.00007 0.00128 0.00135 0.97656 D12 -0.02258 0.00015 -0.00016 0.00402 0.00386 -0.01872 D13 3.11901 0.00017 -0.00015 0.00539 0.00525 3.12425 D14 2.01597 -0.00006 0.00012 -0.00020 -0.00008 2.01589 D15 -1.12563 -0.00004 0.00013 0.00117 0.00130 -1.12432 D16 -2.16638 -0.00008 0.00006 -0.00009 -0.00003 -2.16641 D17 0.97521 -0.00006 0.00007 0.00128 0.00135 0.97656 D18 2.01597 -0.00006 0.00012 -0.00020 -0.00008 2.01589 D19 -1.12563 -0.00004 0.00013 0.00117 0.00130 -1.12432 D20 -0.02258 0.00015 -0.00016 0.00402 0.00386 -0.01872 D21 3.11901 0.00017 -0.00015 0.00539 0.00525 3.12425 D22 -3.13890 0.00012 0.00000 0.00414 0.00414 -3.13476 D23 0.00387 0.00006 0.00003 0.00216 0.00218 0.00606 D24 0.00270 0.00010 -0.00001 0.00273 0.00271 0.00541 D25 -3.13771 0.00004 0.00002 0.00074 0.00076 -3.13696 D26 -3.13890 0.00012 0.00000 0.00414 0.00414 -3.13476 D27 0.00387 0.00006 0.00003 0.00216 0.00218 0.00606 D28 0.00270 0.00010 -0.00001 0.00273 0.00271 0.00541 D29 -3.13771 0.00004 0.00002 0.00074 0.00076 -3.13696 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.019637 0.001800 NO RMS Displacement 0.006309 0.001200 NO Predicted change in Energy=-4.214767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252191 -0.732251 1.057753 2 6 0 0.252191 0.732251 1.057753 3 1 0 -1.350153 -0.744550 1.067817 4 1 0 -0.076339 1.201208 1.997267 5 1 0 1.350153 0.744550 1.067817 6 6 0 -0.254194 1.541777 -0.105880 7 6 0 0.509471 2.195773 -0.981150 8 1 0 -1.339972 1.579371 -0.216273 9 1 0 0.082485 2.770067 -1.799528 10 1 0 1.595946 2.183270 -0.913252 11 6 0 0.254194 -1.541777 -0.105880 12 6 0 -0.509471 -2.195773 -0.981150 13 1 0 1.339972 -1.579371 -0.216273 14 1 0 -0.082485 -2.770067 -1.799528 15 1 0 -1.595946 -2.183270 -0.913252 16 1 0 0.076339 -1.201208 1.997267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548925 0.000000 3 H 1.098077 2.179117 0.000000 4 H 2.156820 1.100245 2.504487 0.000000 5 H 2.179117 1.098077 3.083678 1.762752 0.000000 6 C 2.554456 1.505257 2.793918 2.137954 2.141743 7 C 3.648367 2.522938 4.037569 3.194261 2.647841 8 H 2.854822 2.208108 2.655108 2.576730 3.095575 9 H 4.532361 3.513623 4.756748 4.111228 3.732474 10 H 3.975015 2.792131 4.601768 3.497443 2.460684 11 C 1.505257 2.554456 2.141743 3.472238 2.793918 12 C 2.522938 3.648367 2.647841 4.538507 4.037569 13 H 2.208108 2.854822 3.095575 3.825875 2.655108 14 H 3.513623 4.532361 3.732474 5.494243 4.756748 15 H 2.792131 3.975015 2.460684 4.715402 4.601768 16 H 1.100245 2.156820 1.762752 2.407262 2.504487 6 7 8 9 10 6 C 0.000000 7 C 1.333039 0.000000 8 H 1.092023 2.094141 0.000000 9 H 2.119079 1.087140 2.438818 0.000000 10 H 2.118109 1.088667 3.077351 1.849427 0.000000 11 C 3.125181 3.847147 3.506439 4.635723 4.040807 12 C 3.847147 4.508206 3.940366 5.067516 4.859363 13 H 3.506439 3.940366 4.142433 4.796414 3.835202 14 H 4.635723 5.067516 4.796414 5.542590 5.304542 15 H 4.040807 4.859363 3.835202 5.304542 5.408776 16 H 3.472238 4.538507 3.825875 5.494243 4.715402 11 12 13 14 15 11 C 0.000000 12 C 1.333039 0.000000 13 H 1.092023 2.094141 0.000000 14 H 2.119079 1.087140 2.438818 0.000000 15 H 2.118109 1.088667 3.077351 1.849427 0.000000 16 H 2.137954 3.194261 2.576730 4.111228 3.497443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252836 -0.732029 1.059476 2 6 0 0.252836 0.732029 1.059476 3 1 0 -1.350808 -0.743361 1.069540 4 1 0 -0.075281 1.201274 1.998990 5 1 0 1.350808 0.743361 1.069540 6 6 0 -0.252836 1.542000 -0.104157 7 6 0 0.511404 2.195324 -0.979427 8 1 0 -1.338580 1.580551 -0.214550 9 1 0 0.084924 2.769993 -1.797805 10 1 0 1.597868 2.181864 -0.911529 11 6 0 0.252836 -1.542000 -0.104157 12 6 0 -0.511404 -2.195324 -0.979427 13 1 0 1.338580 -1.580551 -0.214550 14 1 0 -0.084924 -2.769993 -1.797805 15 1 0 -1.597868 -2.181864 -0.911529 16 1 0 0.075281 -1.201274 1.998990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8072588 2.0924916 1.7294267 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6590301291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000215 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610703768 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 0.000572536 0.000187587 -0.000458125 2 6 -0.000572536 -0.000187587 -0.000458125 3 1 -0.000006861 -0.000104351 0.000080905 4 1 0.000115658 0.000028041 0.000062880 5 1 0.000006861 0.000104351 0.000080905 6 6 0.000220793 -0.000128775 0.000475807 7 6 0.000010361 0.000161727 -0.000227683 8 1 0.000131731 0.000093422 -0.000143486 9 1 0.000030471 -0.000133252 0.000182907 10 1 -0.000156391 -0.000043650 0.000026795 11 6 -0.000220793 0.000128775 0.000475807 12 6 -0.000010361 -0.000161727 -0.000227683 13 1 -0.000131731 -0.000093422 -0.000143486 14 1 -0.000030471 0.000133252 0.000182907 15 1 0.000156391 0.000043650 0.000026795 16 1 -0.000115658 -0.000028041 0.000062880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572536 RMS 0.000214494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345269 RMS 0.000120587 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= -5.02D-05 DEPred=-4.21D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.7448D-01 7.7866D-02 Trust test= 1.19D+00 RLast= 2.60D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00653 0.00656 0.01715 0.01720 Eigenvalues --- 0.03198 0.03205 0.03205 0.03217 0.03944 Eigenvalues --- 0.03977 0.04846 0.05382 0.09468 0.09526 Eigenvalues --- 0.12784 0.12931 0.14624 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.20667 0.21962 Eigenvalues --- 0.22000 0.22054 0.27953 0.30423 0.31519 Eigenvalues --- 0.35013 0.35167 0.35357 0.35402 0.36380 Eigenvalues --- 0.36422 0.36656 0.36710 0.36818 0.37295 Eigenvalues --- 0.63029 0.67627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.54631743D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23544 -0.23544 Iteration 1 RMS(Cart)= 0.00309871 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 ClnCor: largest displacement from symmetrization is 3.82D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92704 -0.00017 -0.00158 0.00050 -0.00108 2.92597 R2 2.07506 0.00001 0.00042 -0.00019 0.00023 2.07529 R3 2.84452 -0.00035 -0.00133 -0.00030 -0.00163 2.84290 R4 2.07916 0.00003 0.00036 -0.00006 0.00030 2.07947 R5 2.07916 0.00003 0.00036 -0.00006 0.00030 2.07947 R6 2.07506 0.00001 0.00042 -0.00019 0.00023 2.07529 R7 2.84452 -0.00035 -0.00133 -0.00030 -0.00163 2.84290 R8 2.51908 -0.00007 -0.00056 0.00050 -0.00006 2.51902 R9 2.06362 -0.00011 0.00014 -0.00035 -0.00021 2.06342 R10 2.05440 -0.00022 -0.00021 -0.00043 -0.00064 2.05376 R11 2.05728 -0.00016 -0.00006 -0.00034 -0.00040 2.05688 R12 2.51908 -0.00007 -0.00056 0.00050 -0.00006 2.51902 R13 2.06362 -0.00011 0.00014 -0.00035 -0.00021 2.06342 R14 2.05440 -0.00022 -0.00021 -0.00043 -0.00064 2.05376 R15 2.05728 -0.00016 -0.00006 -0.00034 -0.00040 2.05688 A1 1.91366 -0.00003 0.00011 -0.00002 0.00009 1.91376 A2 1.98116 0.00033 0.00096 0.00167 0.00263 1.98379 A3 1.88154 -0.00007 -0.00063 0.00056 -0.00008 1.88146 A4 1.91499 -0.00014 0.00012 -0.00110 -0.00099 1.91400 A5 1.86081 -0.00004 -0.00095 -0.00127 -0.00222 1.85859 A6 1.90756 -0.00006 0.00026 0.00002 0.00027 1.90784 A7 1.88154 -0.00007 -0.00063 0.00056 -0.00008 1.88146 A8 1.91366 -0.00003 0.00011 -0.00002 0.00009 1.91376 A9 1.98116 0.00033 0.00096 0.00167 0.00263 1.98379 A10 1.86081 -0.00004 -0.00095 -0.00127 -0.00222 1.85859 A11 1.90756 -0.00006 0.00026 0.00002 0.00027 1.90784 A12 1.91499 -0.00014 0.00012 -0.00110 -0.00099 1.91400 A13 2.18794 0.00007 -0.00006 0.00045 0.00039 2.18833 A14 2.01656 0.00016 0.00117 0.00034 0.00150 2.01807 A15 2.07868 -0.00022 -0.00111 -0.00079 -0.00190 2.07679 A16 2.12756 -0.00005 -0.00025 -0.00018 -0.00043 2.12713 A17 2.12367 -0.00003 -0.00039 0.00006 -0.00033 2.12334 A18 2.03196 0.00008 0.00064 0.00012 0.00076 2.03271 A19 2.18794 0.00007 -0.00006 0.00045 0.00039 2.18833 A20 2.01656 0.00016 0.00117 0.00034 0.00150 2.01807 A21 2.07868 -0.00022 -0.00111 -0.00079 -0.00190 2.07679 A22 2.12756 -0.00005 -0.00025 -0.00018 -0.00043 2.12713 A23 2.12367 -0.00003 -0.00039 0.00006 -0.00033 2.12334 A24 2.03196 0.00008 0.00064 0.00012 0.00076 2.03271 D1 1.10290 0.00001 0.00055 -0.00365 -0.00310 1.09981 D2 3.12213 -0.00008 -0.00087 -0.00486 -0.00573 3.11640 D3 -1.01264 -0.00007 0.00005 -0.00513 -0.00507 -1.01771 D4 -3.03186 0.00003 0.00147 -0.00391 -0.00244 -3.03431 D5 -1.01264 -0.00007 0.00005 -0.00513 -0.00507 -1.01771 D6 1.13578 -0.00005 0.00097 -0.00539 -0.00442 1.13136 D7 -0.91632 0.00011 0.00196 -0.00243 -0.00047 -0.91679 D8 1.10290 0.00001 0.00055 -0.00365 -0.00310 1.09981 D9 -3.03186 0.00003 0.00147 -0.00391 -0.00244 -3.03431 D10 -2.16641 0.00001 -0.00001 0.00186 0.00186 -2.16456 D11 0.97656 0.00000 0.00032 0.00072 0.00104 0.97760 D12 -0.01872 0.00009 0.00091 0.00219 0.00310 -0.01562 D13 3.12425 0.00008 0.00124 0.00105 0.00229 3.12654 D14 2.01589 -0.00007 -0.00002 0.00004 0.00002 2.01591 D15 -1.12432 -0.00008 0.00031 -0.00110 -0.00080 -1.12512 D16 -2.16641 0.00001 -0.00001 0.00186 0.00186 -2.16456 D17 0.97656 0.00000 0.00032 0.00072 0.00104 0.97760 D18 2.01589 -0.00007 -0.00002 0.00004 0.00002 2.01591 D19 -1.12432 -0.00008 0.00031 -0.00110 -0.00080 -1.12512 D20 -0.01872 0.00009 0.00091 0.00219 0.00310 -0.01562 D21 3.12425 0.00008 0.00124 0.00105 0.00229 3.12654 D22 -3.13476 -0.00001 0.00098 -0.00130 -0.00033 -3.13509 D23 0.00606 0.00001 0.00051 -0.00040 0.00011 0.00617 D24 0.00541 0.00000 0.00064 -0.00012 0.00051 0.00592 D25 -3.13696 0.00002 0.00018 0.00078 0.00096 -3.13600 D26 -3.13476 -0.00001 0.00098 -0.00130 -0.00033 -3.13509 D27 0.00606 0.00001 0.00051 -0.00040 0.00011 0.00617 D28 0.00541 0.00000 0.00064 -0.00012 0.00051 0.00592 D29 -3.13696 0.00002 0.00018 0.00078 0.00096 -3.13600 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.008210 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-3.865677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250055 -0.732683 1.056763 2 6 0 0.250055 0.732683 1.056763 3 1 0 -1.348067 -0.748158 1.069788 4 1 0 -0.080077 1.200784 1.996331 5 1 0 1.348067 0.748158 1.069788 6 6 0 -0.253886 1.542659 -0.106504 7 6 0 0.510955 2.197425 -0.980123 8 1 0 -1.339153 1.580696 -0.220618 9 1 0 0.084809 2.771718 -1.798489 10 1 0 1.597099 2.184762 -0.910394 11 6 0 0.253886 -1.542659 -0.106504 12 6 0 -0.510955 -2.197425 -0.980123 13 1 0 1.339153 -1.580696 -0.220618 14 1 0 -0.084809 -2.771718 -1.798489 15 1 0 -1.597099 -2.184762 -0.910394 16 1 0 0.080077 -1.200784 1.996331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548356 0.000000 3 H 1.098198 2.178773 0.000000 4 H 2.156380 1.100406 2.502929 0.000000 5 H 2.178773 1.098198 3.083520 1.761518 0.000000 6 C 2.555462 1.504396 2.797988 2.137522 2.140361 7 C 3.648776 2.522388 4.041603 3.194039 2.646368 8 H 2.858244 2.208260 2.662478 2.577687 3.095063 9 H 4.532706 3.512468 4.761268 4.110435 3.730633 10 H 3.974061 2.791552 4.604035 3.497167 2.459058 11 C 1.504396 2.555462 2.140361 3.472740 2.797988 12 C 2.522388 3.648776 2.646368 4.537924 4.041603 13 H 2.208260 2.858244 3.095063 3.829583 2.662478 14 H 3.512468 4.532706 3.730633 5.493764 4.761268 15 H 2.791552 3.974061 2.459058 4.712994 4.604035 16 H 1.100406 2.156380 1.761518 2.406901 2.502929 6 7 8 9 10 6 C 0.000000 7 C 1.333008 0.000000 8 H 1.091913 2.092870 0.000000 9 H 2.118517 1.086801 2.436366 0.000000 10 H 2.117706 1.088453 3.076079 1.849392 0.000000 11 C 3.126822 3.849353 3.508011 4.637375 4.042786 12 C 3.849353 4.512095 3.941695 5.071197 4.863364 13 H 3.508011 3.941695 4.143396 4.796516 3.836795 14 H 4.637375 5.071197 4.796516 5.546030 5.308881 15 H 4.042786 4.863364 3.836795 5.308881 5.412544 16 H 3.472740 4.537924 3.829583 5.493764 4.712994 11 12 13 14 15 11 C 0.000000 12 C 1.333008 0.000000 13 H 1.091913 2.092870 0.000000 14 H 2.118517 1.086801 2.436366 0.000000 15 H 2.117706 1.088453 3.076079 1.849392 0.000000 16 H 2.137522 3.194039 2.577687 4.110435 3.497167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251288 -0.732261 1.058613 2 6 0 0.251288 0.732261 1.058613 3 1 0 -1.349324 -0.745887 1.071638 4 1 0 -0.078055 1.200917 1.998181 5 1 0 1.349324 0.745887 1.071638 6 6 0 -0.251288 1.543084 -0.104653 7 6 0 0.514654 2.196561 -0.978272 8 1 0 -1.336490 1.582949 -0.218768 9 1 0 0.089476 2.771571 -1.796638 10 1 0 1.600775 2.182069 -0.908543 11 6 0 0.251288 -1.543084 -0.104653 12 6 0 -0.514654 -2.196561 -0.978272 13 1 0 1.336490 -1.582949 -0.218768 14 1 0 -0.089476 -2.771571 -1.796638 15 1 0 -1.600775 -2.182069 -0.908543 16 1 0 0.078055 -1.200917 1.998181 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8157150 2.0898620 1.7281685 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6614035887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000452 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610707570 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000065181 0.000024888 0.000054162 2 6 0.000065181 -0.000024888 0.000054162 3 1 -0.000000345 0.000000290 0.000001005 4 1 -0.000003137 -0.000038995 -0.000022246 5 1 0.000000345 -0.000000290 0.000001005 6 6 -0.000116586 -0.000037080 -0.000000916 7 6 0.000075277 0.000008910 -0.000040498 8 1 0.000014504 0.000018431 0.000000728 9 1 -0.000005439 0.000003470 0.000011107 10 1 0.000000542 0.000010780 -0.000003342 11 6 0.000116586 0.000037080 -0.000000916 12 6 -0.000075277 -0.000008910 -0.000040498 13 1 -0.000014504 -0.000018431 0.000000728 14 1 0.000005439 -0.000003470 0.000011107 15 1 -0.000000542 -0.000010780 -0.000003342 16 1 0.000003137 0.000038995 -0.000022246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116586 RMS 0.000037095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069768 RMS 0.000019957 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.80D-06 DEPred=-3.87D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.7448D-01 4.5035D-02 Trust test= 9.84D-01 RLast= 1.50D-02 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00648 0.00656 0.01713 0.01728 Eigenvalues --- 0.03199 0.03205 0.03205 0.03215 0.03925 Eigenvalues --- 0.03956 0.04897 0.05375 0.09496 0.09666 Eigenvalues --- 0.12527 0.12949 0.14368 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16060 0.20859 0.21960 Eigenvalues --- 0.22000 0.22167 0.27738 0.31007 0.31519 Eigenvalues --- 0.35075 0.35167 0.35358 0.35402 0.36380 Eigenvalues --- 0.36422 0.36656 0.36711 0.36818 0.37163 Eigenvalues --- 0.63029 0.68312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.50534205D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90767 0.11712 -0.02479 Iteration 1 RMS(Cart)= 0.00071642 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92597 -0.00005 -0.00007 -0.00009 -0.00016 2.92581 R2 2.07529 0.00000 0.00002 -0.00003 -0.00001 2.07529 R3 2.84290 0.00004 0.00001 0.00011 0.00012 2.84301 R4 2.07947 -0.00003 0.00001 -0.00010 -0.00009 2.07938 R5 2.07947 -0.00003 0.00001 -0.00010 -0.00009 2.07938 R6 2.07529 0.00000 0.00002 -0.00003 -0.00001 2.07529 R7 2.84290 0.00004 0.00001 0.00011 0.00012 2.84301 R8 2.51902 0.00007 -0.00005 0.00015 0.00010 2.51912 R9 2.06342 -0.00001 0.00003 -0.00007 -0.00004 2.06338 R10 2.05376 0.00000 0.00004 -0.00005 -0.00002 2.05374 R11 2.05688 0.00000 0.00003 -0.00004 -0.00001 2.05686 R12 2.51902 0.00007 -0.00005 0.00015 0.00010 2.51912 R13 2.06342 -0.00001 0.00003 -0.00007 -0.00004 2.06338 R14 2.05376 0.00000 0.00004 -0.00005 -0.00002 2.05374 R15 2.05688 0.00000 0.00003 -0.00004 -0.00001 2.05686 A1 1.91376 0.00001 0.00000 0.00010 0.00010 1.91386 A2 1.98379 -0.00001 -0.00014 0.00010 -0.00004 1.98374 A3 1.88146 -0.00002 -0.00006 -0.00020 -0.00026 1.88120 A4 1.91400 0.00001 0.00010 0.00001 0.00012 1.91412 A5 1.85859 0.00000 0.00011 -0.00005 0.00006 1.85865 A6 1.90784 0.00002 0.00000 0.00002 0.00002 1.90786 A7 1.88146 -0.00002 -0.00006 -0.00020 -0.00026 1.88120 A8 1.91376 0.00001 0.00000 0.00010 0.00010 1.91386 A9 1.98379 -0.00001 -0.00014 0.00010 -0.00004 1.98374 A10 1.85859 0.00000 0.00011 -0.00005 0.00006 1.85865 A11 1.90784 0.00002 0.00000 0.00002 0.00002 1.90786 A12 1.91400 0.00001 0.00010 0.00001 0.00012 1.91412 A13 2.18833 -0.00003 -0.00004 -0.00006 -0.00010 2.18823 A14 2.01807 0.00002 -0.00002 0.00014 0.00012 2.01819 A15 2.07679 0.00000 0.00006 -0.00008 -0.00002 2.07677 A16 2.12713 -0.00002 0.00001 -0.00014 -0.00012 2.12701 A17 2.12334 0.00002 -0.00001 0.00013 0.00012 2.12346 A18 2.03271 0.00000 0.00000 0.00001 0.00000 2.03272 A19 2.18833 -0.00003 -0.00004 -0.00006 -0.00010 2.18823 A20 2.01807 0.00002 -0.00002 0.00014 0.00012 2.01819 A21 2.07679 0.00000 0.00006 -0.00008 -0.00002 2.07677 A22 2.12713 -0.00002 0.00001 -0.00014 -0.00012 2.12701 A23 2.12334 0.00002 -0.00001 0.00013 0.00012 2.12346 A24 2.03271 0.00000 0.00000 0.00001 0.00000 2.03272 D1 1.09981 0.00000 0.00034 0.00043 0.00078 1.10058 D2 3.11640 0.00000 0.00044 0.00032 0.00076 3.11716 D3 -1.01771 0.00000 0.00047 0.00048 0.00096 -1.01675 D4 -3.03431 0.00001 0.00038 0.00060 0.00098 -3.03333 D5 -1.01771 0.00000 0.00047 0.00048 0.00096 -1.01675 D6 1.13136 0.00001 0.00051 0.00065 0.00116 1.13252 D7 -0.91679 0.00000 0.00025 0.00055 0.00080 -0.91599 D8 1.09981 0.00000 0.00034 0.00043 0.00078 1.10058 D9 -3.03431 0.00001 0.00038 0.00060 0.00098 -3.03333 D10 -2.16456 -0.00001 -0.00017 0.00005 -0.00012 -2.16467 D11 0.97760 -0.00001 -0.00006 0.00037 0.00030 0.97790 D12 -0.01562 -0.00001 -0.00019 0.00026 0.00007 -0.01554 D13 3.12654 0.00000 -0.00008 0.00058 0.00050 3.12703 D14 2.01591 0.00001 0.00000 0.00023 0.00022 2.01613 D15 -1.12512 0.00002 0.00011 0.00054 0.00065 -1.12447 D16 -2.16456 -0.00001 -0.00017 0.00005 -0.00012 -2.16467 D17 0.97760 -0.00001 -0.00006 0.00037 0.00030 0.97790 D18 2.01591 0.00001 0.00000 0.00023 0.00022 2.01613 D19 -1.12512 0.00002 0.00011 0.00054 0.00065 -1.12447 D20 -0.01562 -0.00001 -0.00019 0.00026 0.00007 -0.01554 D21 3.12654 0.00000 -0.00008 0.00058 0.00050 3.12703 D22 -3.13509 0.00001 0.00013 0.00031 0.00045 -3.13464 D23 0.00617 0.00000 0.00004 -0.00003 0.00002 0.00619 D24 0.00592 0.00000 0.00002 -0.00001 0.00001 0.00594 D25 -3.13600 -0.00001 -0.00007 -0.00035 -0.00042 -3.13642 D26 -3.13509 0.00001 0.00013 0.00031 0.00045 -3.13464 D27 0.00617 0.00000 0.00004 -0.00003 0.00002 0.00619 D28 0.00592 0.00000 0.00002 -0.00001 0.00001 0.00594 D29 -3.13600 -0.00001 -0.00007 -0.00035 -0.00042 -3.13642 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001821 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-8.241185D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250312 -0.732550 1.056558 2 6 0 0.250312 0.732550 1.056558 3 1 0 -1.348330 -0.747732 1.069191 4 1 0 -0.079402 1.200387 1.996348 5 1 0 1.348330 0.747732 1.069191 6 6 0 -0.254019 1.542911 -0.106351 7 6 0 0.510694 2.197635 -0.980194 8 1 0 -1.339313 1.581660 -0.219784 9 1 0 0.084257 2.772518 -1.797983 10 1 0 1.596863 2.184684 -0.911031 11 6 0 0.254019 -1.542911 -0.106351 12 6 0 -0.510694 -2.197635 -0.980194 13 1 0 1.339313 -1.581660 -0.219784 14 1 0 -0.084257 -2.772518 -1.797983 15 1 0 -1.596863 -2.184684 -0.911031 16 1 0 0.079402 -1.200387 1.996348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548272 0.000000 3 H 1.098195 2.178774 0.000000 4 H 2.156075 1.100358 2.502991 0.000000 5 H 2.178774 1.098195 3.083568 1.761515 0.000000 6 C 2.555405 1.504457 2.797581 2.137558 2.140498 7 C 3.648764 2.522426 4.041181 3.194138 2.646476 8 H 2.858415 2.208380 2.662256 2.577592 3.095208 9 H 4.532752 3.512470 4.760794 4.110392 3.730727 10 H 3.974131 2.791647 4.603749 3.497364 2.459243 11 C 1.504457 2.555405 2.140498 3.472491 2.797581 12 C 2.522426 3.648764 2.646476 4.537881 4.041181 13 H 2.208380 2.858415 3.095208 3.829331 2.662256 14 H 3.512470 4.532752 3.730727 5.493718 4.760794 15 H 2.791647 3.974131 2.459243 4.713198 4.603749 16 H 1.100358 2.156075 1.761515 2.406020 2.502991 6 7 8 9 10 6 C 0.000000 7 C 1.333061 0.000000 8 H 1.091893 2.092887 0.000000 9 H 2.118486 1.086792 2.436269 0.000000 10 H 2.117816 1.088446 3.076132 1.849381 0.000000 11 C 3.127363 3.849827 3.509204 4.638250 4.042982 12 C 3.849827 4.512387 3.943083 5.071999 4.863260 13 H 3.509204 3.943083 4.145072 4.798410 3.837903 14 H 4.638250 5.071999 4.798410 5.547596 5.309115 15 H 4.042982 4.863260 3.837903 5.309115 5.412140 16 H 3.472491 4.537881 3.829331 5.493718 4.713198 11 12 13 14 15 11 C 0.000000 12 C 1.333061 0.000000 13 H 1.091893 2.092887 0.000000 14 H 2.118486 1.086792 2.436269 0.000000 15 H 2.117816 1.088446 3.076132 1.849381 0.000000 16 H 2.137558 3.194138 2.577592 4.110392 3.497364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251505 -0.732142 1.058435 2 6 0 0.251505 0.732142 1.058435 3 1 0 -1.349546 -0.745535 1.071069 4 1 0 -0.077447 1.200514 1.998225 5 1 0 1.349546 0.745535 1.071069 6 6 0 -0.251505 1.543323 -0.104473 7 6 0 0.514273 2.196801 -0.978317 8 1 0 -1.336734 1.583839 -0.217906 9 1 0 0.088773 2.772377 -1.796105 10 1 0 1.600420 2.182079 -0.909153 11 6 0 0.251505 -1.543323 -0.104473 12 6 0 -0.514273 -2.196801 -0.978317 13 1 0 1.336734 -1.583839 -0.217906 14 1 0 -0.088773 -2.772377 -1.796105 15 1 0 -1.600420 -2.182079 -0.909153 16 1 0 0.077447 -1.200514 1.998225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8162155 2.0894636 1.7279979 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6562371541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000048 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610707638 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 -0.000010381 -0.000002726 0.000011809 2 6 0.000010381 0.000002726 0.000011809 3 1 0.000003544 0.000000965 -0.000004909 4 1 -0.000002871 0.000001070 -0.000004658 5 1 -0.000003544 -0.000000965 -0.000004909 6 6 -0.000017192 0.000007275 0.000002633 7 6 0.000020490 0.000000615 0.000002820 8 1 0.000005772 0.000001562 -0.000000482 9 1 -0.000001951 -0.000000690 -0.000004778 10 1 0.000001579 -0.000002322 -0.000002434 11 6 0.000017192 -0.000007275 0.000002633 12 6 -0.000020490 -0.000000615 0.000002820 13 1 -0.000005772 -0.000001562 -0.000000482 14 1 0.000001951 0.000000690 -0.000004778 15 1 -0.000001579 0.000002322 -0.000002434 16 1 0.000002871 -0.000001070 -0.000004658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020490 RMS 0.000007023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010400 RMS 0.000003884 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.81D-08 DEPred=-8.24D-08 R= 8.27D-01 Trust test= 8.27D-01 RLast= 3.21D-03 DXMaxT set to 3.42D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00244 0.00610 0.00656 0.01713 0.01829 Eigenvalues --- 0.03203 0.03205 0.03205 0.03358 0.03925 Eigenvalues --- 0.04197 0.04871 0.05376 0.09495 0.09896 Eigenvalues --- 0.12556 0.12949 0.14265 0.15686 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20929 0.21608 Eigenvalues --- 0.21960 0.22000 0.28718 0.30486 0.31519 Eigenvalues --- 0.34869 0.35167 0.35402 0.35512 0.36370 Eigenvalues --- 0.36380 0.36656 0.36736 0.36818 0.37156 Eigenvalues --- 0.63029 0.66880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.59219738D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00373 0.00900 -0.01982 0.00709 Iteration 1 RMS(Cart)= 0.00023073 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.16D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92581 0.00001 0.00003 -0.00001 0.00002 2.92583 R2 2.07529 0.00000 -0.00001 0.00000 -0.00001 2.07528 R3 2.84301 0.00001 0.00002 0.00001 0.00003 2.84304 R4 2.07938 0.00000 -0.00001 -0.00001 -0.00001 2.07936 R5 2.07938 0.00000 -0.00001 -0.00001 -0.00001 2.07936 R6 2.07529 0.00000 -0.00001 0.00000 -0.00001 2.07528 R7 2.84301 0.00001 0.00002 0.00001 0.00003 2.84304 R8 2.51912 0.00001 0.00002 0.00000 0.00002 2.51914 R9 2.06338 0.00000 -0.00001 -0.00001 -0.00001 2.06337 R10 2.05374 0.00001 0.00000 0.00001 0.00001 2.05375 R11 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R12 2.51912 0.00001 0.00002 0.00000 0.00002 2.51914 R13 2.06338 0.00000 -0.00001 -0.00001 -0.00001 2.06337 R14 2.05374 0.00001 0.00000 0.00001 0.00001 2.05375 R15 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 A1 1.91386 0.00000 0.00000 0.00000 0.00000 1.91386 A2 1.98374 0.00000 0.00000 0.00000 0.00000 1.98375 A3 1.88120 0.00000 0.00002 -0.00001 0.00001 1.88120 A4 1.91412 0.00000 -0.00002 -0.00002 -0.00004 1.91408 A5 1.85865 0.00000 0.00000 0.00005 0.00005 1.85870 A6 1.90786 0.00000 0.00000 -0.00001 -0.00002 1.90785 A7 1.88120 0.00000 0.00002 -0.00001 0.00001 1.88120 A8 1.91386 0.00000 0.00000 0.00000 0.00000 1.91386 A9 1.98374 0.00000 0.00000 0.00000 0.00000 1.98375 A10 1.85865 0.00000 0.00000 0.00005 0.00005 1.85870 A11 1.90786 0.00000 0.00000 -0.00001 -0.00002 1.90785 A12 1.91412 0.00000 -0.00002 -0.00002 -0.00004 1.91408 A13 2.18823 -0.00001 0.00001 -0.00005 -0.00004 2.18819 A14 2.01819 0.00000 -0.00002 0.00005 0.00003 2.01822 A15 2.07677 0.00000 0.00001 0.00000 0.00001 2.07677 A16 2.12701 -0.00001 0.00000 -0.00005 -0.00005 2.12696 A17 2.12346 0.00000 0.00001 0.00003 0.00004 2.12349 A18 2.03272 0.00000 -0.00001 0.00002 0.00001 2.03273 A19 2.18823 -0.00001 0.00001 -0.00005 -0.00004 2.18819 A20 2.01819 0.00000 -0.00002 0.00005 0.00003 2.01822 A21 2.07677 0.00000 0.00001 0.00000 0.00001 2.07677 A22 2.12701 -0.00001 0.00000 -0.00005 -0.00005 2.12696 A23 2.12346 0.00000 0.00001 0.00003 0.00004 2.12349 A24 2.03272 0.00000 -0.00001 0.00002 0.00001 2.03273 D1 1.10058 0.00000 -0.00005 -0.00005 -0.00011 1.10048 D2 3.11716 0.00000 -0.00004 0.00000 -0.00004 3.11712 D3 -1.01675 0.00000 -0.00006 -0.00003 -0.00009 -1.01684 D4 -3.03333 0.00000 -0.00007 -0.00008 -0.00015 -3.03348 D5 -1.01675 0.00000 -0.00006 -0.00003 -0.00009 -1.01684 D6 1.13252 0.00000 -0.00008 -0.00006 -0.00014 1.13238 D7 -0.91599 0.00000 -0.00006 -0.00011 -0.00017 -0.91616 D8 1.10058 0.00000 -0.00005 -0.00005 -0.00011 1.10048 D9 -3.03333 0.00000 -0.00007 -0.00008 -0.00015 -3.03348 D10 -2.16467 0.00000 0.00002 0.00027 0.00029 -2.16439 D11 0.97790 0.00000 0.00000 0.00018 0.00019 0.97809 D12 -0.01554 0.00000 0.00001 0.00025 0.00026 -0.01528 D13 3.12703 0.00000 -0.00001 0.00016 0.00016 3.12719 D14 2.01613 0.00000 0.00000 0.00029 0.00029 2.01642 D15 -1.12447 0.00000 -0.00002 0.00021 0.00019 -1.12428 D16 -2.16467 0.00000 0.00002 0.00027 0.00029 -2.16439 D17 0.97790 0.00000 0.00000 0.00018 0.00019 0.97809 D18 2.01613 0.00000 0.00000 0.00029 0.00029 2.01642 D19 -1.12447 0.00000 -0.00002 0.00021 0.00019 -1.12428 D20 -0.01554 0.00000 0.00001 0.00025 0.00026 -0.01528 D21 3.12703 0.00000 -0.00001 0.00016 0.00016 3.12719 D22 -3.13464 0.00000 -0.00003 -0.00009 -0.00012 -3.13476 D23 0.00619 0.00000 -0.00001 0.00000 -0.00002 0.00617 D24 0.00594 0.00000 -0.00001 0.00000 -0.00001 0.00592 D25 -3.13642 0.00000 0.00001 0.00008 0.00009 -3.13633 D26 -3.13464 0.00000 -0.00003 -0.00009 -0.00012 -3.13476 D27 0.00619 0.00000 -0.00001 0.00000 -0.00002 0.00617 D28 0.00594 0.00000 -0.00001 0.00000 -0.00001 0.00592 D29 -3.13642 0.00000 0.00001 0.00008 0.00009 -3.13633 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-5.277948D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5483 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5045 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1004 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1004 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,6) 1.5045 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3331 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0919 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0868 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0884 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3331 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0919 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6561 -DE/DX = 0.0 ! ! A2 A(2,1,11) 113.6602 -DE/DX = 0.0 ! ! A3 A(2,1,16) 107.7846 -DE/DX = 0.0 ! ! A4 A(3,1,11) 109.6709 -DE/DX = 0.0 ! ! A5 A(3,1,16) 106.4926 -DE/DX = 0.0 ! ! A6 A(11,1,16) 109.3125 -DE/DX = 0.0 ! ! A7 A(1,2,4) 107.7846 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.6561 -DE/DX = 0.0 ! ! A9 A(1,2,6) 113.6602 -DE/DX = 0.0 ! ! A10 A(4,2,5) 106.4926 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.3125 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.6709 -DE/DX = 0.0 ! ! A13 A(2,6,7) 125.3764 -DE/DX = 0.0 ! ! A14 A(2,6,8) 115.6337 -DE/DX = 0.0 ! ! A15 A(7,6,8) 118.9899 -DE/DX = 0.0 ! ! A16 A(6,7,9) 121.8686 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.6651 -DE/DX = 0.0 ! ! A18 A(9,7,10) 116.4662 -DE/DX = 0.0 ! ! A19 A(1,11,12) 125.3764 -DE/DX = 0.0 ! ! A20 A(1,11,13) 115.6337 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.9899 -DE/DX = 0.0 ! ! A22 A(11,12,14) 121.8686 -DE/DX = 0.0 ! ! A23 A(11,12,15) 121.6651 -DE/DX = 0.0 ! ! A24 A(14,12,15) 116.4662 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 63.0588 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 178.6002 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -58.2557 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -173.797 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -58.2557 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 64.8885 -DE/DX = 0.0 ! ! D7 D(16,1,2,4) -52.4826 -DE/DX = 0.0 ! ! D8 D(16,1,2,5) 63.0588 -DE/DX = 0.0 ! ! D9 D(16,1,2,6) -173.797 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -124.0267 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 56.0297 -DE/DX = 0.0 ! ! D12 D(3,1,11,12) -0.8906 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) 179.1658 -DE/DX = 0.0 ! ! D14 D(16,1,11,12) 115.5159 -DE/DX = 0.0 ! ! D15 D(16,1,11,13) -64.4276 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -124.0267 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 56.0297 -DE/DX = 0.0 ! ! D18 D(4,2,6,7) 115.5159 -DE/DX = 0.0 ! ! D19 D(4,2,6,8) -64.4276 -DE/DX = 0.0 ! ! D20 D(5,2,6,7) -0.8906 -DE/DX = 0.0 ! ! D21 D(5,2,6,8) 179.1658 -DE/DX = 0.0 ! ! D22 D(2,6,7,9) -179.6017 -DE/DX = 0.0 ! ! D23 D(2,6,7,10) 0.3545 -DE/DX = 0.0 ! ! D24 D(8,6,7,9) 0.3402 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) -179.7037 -DE/DX = 0.0 ! ! D26 D(1,11,12,14) -179.6017 -DE/DX = 0.0 ! ! D27 D(1,11,12,15) 0.3545 -DE/DX = 0.0 ! ! D28 D(13,11,12,14) 0.3402 -DE/DX = 0.0 ! ! D29 D(13,11,12,15) -179.7037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250312 -0.732550 1.056558 2 6 0 0.250312 0.732550 1.056558 3 1 0 -1.348330 -0.747732 1.069191 4 1 0 -0.079402 1.200387 1.996348 5 1 0 1.348330 0.747732 1.069191 6 6 0 -0.254019 1.542911 -0.106351 7 6 0 0.510694 2.197635 -0.980194 8 1 0 -1.339313 1.581660 -0.219784 9 1 0 0.084257 2.772518 -1.797983 10 1 0 1.596863 2.184684 -0.911031 11 6 0 0.254019 -1.542911 -0.106351 12 6 0 -0.510694 -2.197635 -0.980194 13 1 0 1.339313 -1.581660 -0.219784 14 1 0 -0.084257 -2.772518 -1.797983 15 1 0 -1.596863 -2.184684 -0.911031 16 1 0 0.079402 -1.200387 1.996348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548272 0.000000 3 H 1.098195 2.178774 0.000000 4 H 2.156075 1.100358 2.502991 0.000000 5 H 2.178774 1.098195 3.083568 1.761515 0.000000 6 C 2.555405 1.504457 2.797581 2.137558 2.140498 7 C 3.648764 2.522426 4.041181 3.194138 2.646476 8 H 2.858415 2.208380 2.662256 2.577592 3.095208 9 H 4.532752 3.512470 4.760794 4.110392 3.730727 10 H 3.974131 2.791647 4.603749 3.497364 2.459243 11 C 1.504457 2.555405 2.140498 3.472491 2.797581 12 C 2.522426 3.648764 2.646476 4.537881 4.041181 13 H 2.208380 2.858415 3.095208 3.829331 2.662256 14 H 3.512470 4.532752 3.730727 5.493718 4.760794 15 H 2.791647 3.974131 2.459243 4.713198 4.603749 16 H 1.100358 2.156075 1.761515 2.406020 2.502991 6 7 8 9 10 6 C 0.000000 7 C 1.333061 0.000000 8 H 1.091893 2.092887 0.000000 9 H 2.118486 1.086792 2.436269 0.000000 10 H 2.117816 1.088446 3.076132 1.849381 0.000000 11 C 3.127363 3.849827 3.509204 4.638250 4.042982 12 C 3.849827 4.512387 3.943083 5.071999 4.863260 13 H 3.509204 3.943083 4.145072 4.798410 3.837903 14 H 4.638250 5.071999 4.798410 5.547596 5.309115 15 H 4.042982 4.863260 3.837903 5.309115 5.412140 16 H 3.472491 4.537881 3.829331 5.493718 4.713198 11 12 13 14 15 11 C 0.000000 12 C 1.333061 0.000000 13 H 1.091893 2.092887 0.000000 14 H 2.118486 1.086792 2.436269 0.000000 15 H 2.117816 1.088446 3.076132 1.849381 0.000000 16 H 2.137558 3.194138 2.577592 4.110392 3.497364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251505 -0.732142 1.058435 2 6 0 0.251505 0.732142 1.058435 3 1 0 -1.349546 -0.745535 1.071069 4 1 0 -0.077447 1.200514 1.998225 5 1 0 1.349546 0.745535 1.071069 6 6 0 -0.251505 1.543323 -0.104473 7 6 0 0.514273 2.196801 -0.978317 8 1 0 -1.336734 1.583839 -0.217906 9 1 0 0.088773 2.772377 -1.796105 10 1 0 1.600420 2.182079 -0.909153 11 6 0 0.251505 -1.543323 -0.104473 12 6 0 -0.514273 -2.196801 -0.978317 13 1 0 1.336734 -1.583839 -0.217906 14 1 0 -0.088773 -2.772377 -1.796105 15 1 0 -1.600420 -2.182079 -0.909153 16 1 0 0.077447 -1.200514 1.998225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8162155 2.0894636 1.7279979 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18771 -10.18450 -10.18449 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80809 -0.76347 -0.70966 -0.62942 Alpha occ. eigenvalues -- -0.55323 -0.54868 -0.46614 -0.45447 -0.42899 Alpha occ. eigenvalues -- -0.42846 -0.39377 -0.36676 -0.35619 -0.33401 Alpha occ. eigenvalues -- -0.32992 -0.25126 -0.24811 Alpha virt. eigenvalues -- 0.02500 0.02676 0.11237 0.11336 0.12986 Alpha virt. eigenvalues -- 0.14321 0.15283 0.17497 0.17979 0.18976 Alpha virt. eigenvalues -- 0.19552 0.19992 0.23965 0.29268 0.31384 Alpha virt. eigenvalues -- 0.36540 0.38767 0.48945 0.49535 0.51489 Alpha virt. eigenvalues -- 0.53728 0.53892 0.58336 0.62173 0.63053 Alpha virt. eigenvalues -- 0.65148 0.66101 0.68099 0.68230 0.71038 Alpha virt. eigenvalues -- 0.75276 0.77486 0.80885 0.85458 0.85729 Alpha virt. eigenvalues -- 0.85971 0.87881 0.89523 0.91408 0.92686 Alpha virt. eigenvalues -- 0.93915 0.95258 0.98153 0.98490 1.10933 Alpha virt. eigenvalues -- 1.12398 1.16391 1.23993 1.33576 1.34325 Alpha virt. eigenvalues -- 1.38607 1.48550 1.49221 1.61258 1.62558 Alpha virt. eigenvalues -- 1.66835 1.71074 1.75773 1.86717 1.88740 Alpha virt. eigenvalues -- 1.89363 1.95086 1.98685 1.98721 2.02320 Alpha virt. eigenvalues -- 2.12197 2.16640 2.20105 2.22312 2.25638 Alpha virt. eigenvalues -- 2.32523 2.36235 2.44817 2.46321 2.50967 Alpha virt. eigenvalues -- 2.59577 2.60967 2.76732 2.80200 2.87475 Alpha virt. eigenvalues -- 2.89943 4.08527 4.14686 4.18861 4.35840 Alpha virt. eigenvalues -- 4.38770 4.51000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065680 0.338007 0.367774 -0.037190 -0.037223 -0.046758 2 C 0.338007 5.065680 -0.037223 0.361429 0.367774 0.398283 3 H 0.367774 -0.037223 0.598502 -0.002670 0.005251 -0.005590 4 H -0.037190 0.361429 -0.002670 0.603633 -0.034725 -0.035505 5 H -0.037223 0.367774 0.005251 -0.034725 0.598502 -0.039818 6 C -0.046758 0.398283 -0.005590 -0.035505 -0.039818 4.751725 7 C -0.000671 -0.032937 0.000153 0.000314 -0.006564 0.686504 8 H -0.001727 -0.059237 0.003978 -0.001375 0.005467 0.367076 9 H -0.000134 0.005053 0.000004 -0.000211 0.000050 -0.023812 10 H 0.000213 -0.012913 0.000015 0.000179 0.007172 -0.035091 11 C 0.398283 -0.046758 -0.039818 0.004965 -0.005590 0.002721 12 C -0.032937 -0.000671 -0.006564 -0.000105 0.000153 0.001451 13 H -0.059237 -0.001727 0.005467 -0.000055 0.003978 -0.000464 14 H 0.005053 -0.000134 0.000050 0.000003 0.000004 -0.000024 15 H -0.012913 0.000213 0.007172 -0.000008 0.000015 -0.000007 16 H 0.361429 -0.037190 -0.034725 -0.003251 -0.002670 0.004965 7 8 9 10 11 12 1 C -0.000671 -0.001727 -0.000134 0.000213 0.398283 -0.032937 2 C -0.032937 -0.059237 0.005053 -0.012913 -0.046758 -0.000671 3 H 0.000153 0.003978 0.000004 0.000015 -0.039818 -0.006564 4 H 0.000314 -0.001375 -0.000211 0.000179 0.004965 -0.000105 5 H -0.006564 0.005467 0.000050 0.007172 -0.005590 0.000153 6 C 0.686504 0.367076 -0.023812 -0.035091 0.002721 0.001451 7 C 5.005910 -0.046722 0.364672 0.368445 0.001451 -0.000156 8 H -0.046722 0.613481 -0.008360 0.006196 -0.000464 0.000217 9 H 0.364672 -0.008360 0.569673 -0.044168 -0.000024 0.000010 10 H 0.368445 0.006196 -0.044168 0.577624 -0.000007 0.000006 11 C 0.001451 -0.000464 -0.000024 -0.000007 4.751725 0.686504 12 C -0.000156 0.000217 0.000010 0.000006 0.686504 5.005910 13 H 0.000217 0.000039 0.000001 0.000017 0.367076 -0.046722 14 H 0.000010 0.000001 0.000000 0.000000 -0.023812 0.364672 15 H 0.000006 0.000017 0.000000 0.000000 -0.035091 0.368445 16 H -0.000105 -0.000055 0.000003 -0.000008 -0.035505 0.000314 13 14 15 16 1 C -0.059237 0.005053 -0.012913 0.361429 2 C -0.001727 -0.000134 0.000213 -0.037190 3 H 0.005467 0.000050 0.007172 -0.034725 4 H -0.000055 0.000003 -0.000008 -0.003251 5 H 0.003978 0.000004 0.000015 -0.002670 6 C -0.000464 -0.000024 -0.000007 0.004965 7 C 0.000217 0.000010 0.000006 -0.000105 8 H 0.000039 0.000001 0.000017 -0.000055 9 H 0.000001 0.000000 0.000000 0.000003 10 H 0.000017 0.000000 0.000000 -0.000008 11 C 0.367076 -0.023812 -0.035091 -0.035505 12 C -0.046722 0.364672 0.368445 0.000314 13 H 0.613481 -0.008360 0.006196 -0.001375 14 H -0.008360 0.569673 -0.044168 -0.000211 15 H 0.006196 -0.044168 0.577624 0.000179 16 H -0.001375 -0.000211 0.000179 0.603633 Mulliken charges: 1 1 C -0.307648 2 C -0.307648 3 H 0.138225 4 H 0.144572 5 H 0.138225 6 C -0.025656 7 C -0.340526 8 H 0.121469 9 H 0.137245 10 H 0.132320 11 C -0.025656 12 C -0.340526 13 H 0.121469 14 H 0.137245 15 H 0.132320 16 H 0.144572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024851 2 C -0.024851 6 C 0.095813 7 C -0.070962 11 C 0.095813 12 C -0.070962 Electronic spatial extent (au): = 753.9940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4390 Tot= 0.4390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8755 YY= -40.4228 ZZ= -37.5826 XY= -0.3186 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0848 YY= -2.4625 ZZ= 0.3777 XY= -0.3186 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6810 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6144 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9562 XYZ= -0.3997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.7687 YYYY= -711.7575 ZZZZ= -247.5925 XXXY= -37.1046 XXXZ= 0.0000 YYYX= -44.2545 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.9025 XXZZ= -62.3629 YYZZ= -139.0220 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.4250 N-N= 2.166562371541D+02 E-N=-9.753431852285D+02 KE= 2.322191706189D+02 Symmetry A KE= 1.172009012919D+02 Symmetry B KE= 1.150182693270D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H10|KWL11|12-Mar -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Optimisation of hexad iene (Gauch 4)||0,1|C,-0.2503124238,-0.7325504708,1.056557609|C,0.2503 124238,0.7325504708,1.056557609|H,-1.3483300556,-0.747732366,1.0691909 873|H,-0.0794024808,1.2003867012,1.9963475421|H,1.3483300556,0.7477323 66,1.0691909873|C,-0.254019181,1.5429108469,-0.1063507688|C,0.51069390 95,2.1976354786,-0.9801942876|H,-1.3393125788,1.5816597421,-0.21978366 19|H,0.0842568487,2.7725181915,-1.7979828953|H,1.5968629062,2.18468368 29,-0.9110305249|C,0.254019181,-1.5429108469,-0.1063507688|C,-0.510693 9095,-2.1976354786,-0.9801942876|H,1.3393125788,-1.5816597421,-0.21978 36619|H,-0.0842568487,-2.7725181915,-1.7979828953|H,-1.5968629062,-2.1 846836829,-0.9110305249|H,0.0794024808,-1.2003867012,1.9963475421||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-234.6107076|RMSD=4.296e-009|RMSF=7 .023e-006|Dipole=0.,0.,0.172702|Quadrupole=1.5507866,-1.8315637,0.2807 771,-0.2313621,0.,0.|PG=C02 [X(C6H10)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 21:43:14 2014.