Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3692. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene\gauche_opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- gauche_opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46849 -1.46015 -0.10991 C 0.1913 -2.18694 -0.98589 C 0.15041 -0.76065 1.07442 C -0.15041 0.76065 1.07442 C 0.46849 1.46015 -0.10991 C -0.1913 2.18694 -0.98589 H -1.53271 -1.33375 -0.21489 H -0.30166 -2.66544 -1.81049 H 1.25376 -2.33243 -0.91691 H 1.22382 -0.91849 1.07889 H -0.24601 -1.18869 1.99154 H 0.24601 1.18869 1.99154 H -1.22382 0.91849 1.07889 H 1.53271 1.33375 -0.21489 H 0.30166 2.66544 -1.81049 H -1.25376 2.33243 -0.91691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3156 estimate D2E/DX2 ! ! R2 R(1,3) 1.5083 estimate D2E/DX2 ! ! R3 R(1,7) 1.0768 estimate D2E/DX2 ! ! R4 R(2,8) 1.0733 estimate D2E/DX2 ! ! R5 R(2,9) 1.0746 estimate D2E/DX2 ! ! R6 R(3,4) 1.5508 estimate D2E/DX2 ! ! R7 R(3,10) 1.085 estimate D2E/DX2 ! ! R8 R(3,11) 1.087 estimate D2E/DX2 ! ! R9 R(4,5) 1.5083 estimate D2E/DX2 ! ! R10 R(4,12) 1.087 estimate D2E/DX2 ! ! R11 R(4,13) 1.085 estimate D2E/DX2 ! ! R12 R(5,6) 1.3156 estimate D2E/DX2 ! ! R13 R(5,14) 1.0768 estimate D2E/DX2 ! ! R14 R(6,15) 1.0733 estimate D2E/DX2 ! ! R15 R(6,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.9761 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7063 estimate D2E/DX2 ! ! A3 A(3,1,7) 115.3176 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.8367 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.8629 estimate D2E/DX2 ! ! A6 A(8,2,9) 116.3002 estimate D2E/DX2 ! ! A7 A(1,3,4) 112.0469 estimate D2E/DX2 ! ! A8 A(1,3,10) 109.9816 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.2834 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.5502 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.3957 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.4608 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0469 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.3957 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.5502 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.2834 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.9816 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.4608 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.9761 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.3176 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.7063 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8367 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8629 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3002 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 179.8413 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -0.3116 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -0.1224 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 179.7247 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 123.9405 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 1.8397 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -115.9006 estimate D2E/DX2 ! ! D8 D(7,1,3,4) -56.0944 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -178.1951 estimate D2E/DX2 ! ! D10 D(7,1,3,11) 64.0646 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -64.1928 estimate D2E/DX2 ! ! D12 D(1,3,4,12) 175.1324 estimate D2E/DX2 ! ! D13 D(1,3,4,13) 58.154 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.154 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -62.5209 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -179.4993 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 175.1324 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 54.4575 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -62.5209 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 123.9405 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -56.0944 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -115.9006 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 64.0646 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 1.8397 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -178.1951 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.8413 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -0.3116 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.1224 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.7247 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468485 -1.460150 -0.109907 2 6 0 0.191302 -2.186939 -0.985893 3 6 0 0.150406 -0.760650 1.074421 4 6 0 -0.150406 0.760650 1.074421 5 6 0 0.468485 1.460150 -0.109907 6 6 0 -0.191302 2.186939 -0.985893 7 1 0 -1.532709 -1.333752 -0.214892 8 1 0 -0.301661 -2.665443 -1.810487 9 1 0 1.253763 -2.332429 -0.916913 10 1 0 1.223815 -0.918493 1.078889 11 1 0 -0.246009 -1.188694 1.991538 12 1 0 0.246009 1.188694 1.991538 13 1 0 -1.223815 0.918493 1.078889 14 1 0 1.532709 1.333752 -0.214892 15 1 0 0.301661 2.665443 -1.810487 16 1 0 -1.253763 2.332429 -0.916913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315634 0.000000 3 C 1.508297 2.506166 0.000000 4 C 2.536880 3.612470 1.550755 0.000000 5 C 3.066931 3.761043 2.536880 1.508297 0.000000 6 C 3.761043 4.390580 3.612470 2.506166 1.315634 7 H 1.076834 2.072338 2.196281 2.821278 3.438268 8 H 2.091061 1.073281 3.486444 4.481482 4.528313 9 H 2.092431 1.074592 2.766459 3.937542 3.956207 10 H 2.137875 2.634077 1.084961 2.169799 2.764363 11 H 2.130553 3.170620 1.086955 2.156429 3.455857 12 H 3.455857 4.501443 2.156429 1.086955 2.130553 13 H 2.764363 3.988682 2.169799 1.084961 2.137875 14 H 3.438268 3.845658 2.821278 2.196281 1.076834 15 H 4.528313 4.923185 4.481482 3.486444 2.091061 16 H 3.956207 4.745277 3.937542 2.766459 2.092431 6 7 8 9 10 6 C 0.000000 7 H 3.845658 0.000000 8 H 4.923185 2.415534 0.000000 9 H 4.745277 3.042140 1.824476 0.000000 10 H 3.988682 3.073229 3.705051 2.446086 0.000000 11 H 4.501443 2.558314 4.079127 3.466487 1.751091 12 H 3.170620 3.794061 5.441480 4.676854 2.495851 13 H 2.634077 2.615701 4.695046 4.548638 3.060296 14 H 2.072338 4.063541 4.680213 3.743198 2.615701 15 H 1.073281 4.680213 5.364918 5.165627 4.695046 16 H 1.074592 3.743198 5.165627 5.296092 4.548638 11 12 13 14 15 11 H 0.000000 12 H 2.427767 0.000000 13 H 2.495851 1.751091 0.000000 14 H 3.794061 2.558314 3.073229 0.000000 15 H 5.441480 4.079127 3.705051 2.415534 0.000000 16 H 4.676854 3.466487 2.446086 3.042140 1.824476 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 0.256732 1.511822 -0.109901 2 6 0 -0.499434 2.137724 -0.985887 3 6 0 -0.256732 0.731641 1.074427 4 6 0 0.256732 -0.731641 1.074427 5 6 0 -0.256732 -1.511822 -0.109901 6 6 0 0.499434 -2.137724 -0.985887 7 1 0 1.328126 1.537587 -0.214886 8 1 0 -0.079294 2.681287 -1.810481 9 1 0 -1.571790 2.131108 -0.916907 10 1 0 -1.341677 0.735702 1.078895 11 1 0 0.074990 1.211565 1.991544 12 1 0 -0.074990 -1.211565 1.991544 13 1 0 1.341677 -0.735702 1.078895 14 1 0 -1.328126 -1.537587 -0.214886 15 1 0 0.079294 -2.681287 -1.810481 16 1 0 1.571790 -2.131108 -0.916907 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7457278 2.1861160 1.7836864 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7353674009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667003 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16996 -11.16967 -11.16879 -11.16860 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04820 -0.97733 -0.86487 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55355 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36012 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19676 0.28443 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35711 0.36480 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44021 0.50066 0.52805 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84682 0.90491 0.93238 Alpha virt. eigenvalues -- 0.94761 0.94783 1.01702 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08796 1.09197 1.12181 1.12279 1.14997 Alpha virt. eigenvalues -- 1.19763 1.23013 1.27925 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37254 1.40326 1.40430 1.44114 Alpha virt. eigenvalues -- 1.46238 1.48699 1.62137 1.62822 1.65846 Alpha virt. eigenvalues -- 1.72966 1.76960 1.97849 2.18673 2.25568 Alpha virt. eigenvalues -- 2.49053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266755 0.549011 0.267071 -0.090292 0.001770 0.000695 2 C 0.549011 5.187654 -0.078351 0.000849 0.000695 -0.000064 3 C 0.267071 -0.078351 5.458655 0.248417 -0.090292 0.000849 4 C -0.090292 0.000849 0.248417 5.458655 0.267071 -0.078351 5 C 0.001770 0.000695 -0.090292 0.267071 5.266755 0.549011 6 C 0.000695 -0.000064 0.000849 -0.078351 0.549011 5.187654 7 H 0.398152 -0.040205 -0.041265 -0.000405 0.000186 0.000060 8 H -0.051151 0.396376 0.002631 -0.000071 0.000006 0.000004 9 H -0.055069 0.399980 -0.001964 0.000001 0.000027 0.000000 10 H -0.050528 0.001954 0.391221 -0.041204 -0.001259 0.000081 11 H -0.048836 0.000533 0.387701 -0.045019 0.003922 -0.000049 12 H 0.003922 -0.000049 -0.045019 0.387701 -0.048836 0.000533 13 H -0.001259 0.000081 -0.041204 0.391221 -0.050528 0.001954 14 H 0.000186 0.000060 -0.000405 -0.041265 0.398152 -0.040205 15 H 0.000006 0.000004 -0.000071 0.002631 -0.051151 0.396376 16 H 0.000027 0.000000 0.000001 -0.001964 -0.055069 0.399980 7 8 9 10 11 12 1 C 0.398152 -0.051151 -0.055069 -0.050528 -0.048836 0.003922 2 C -0.040205 0.396376 0.399980 0.001954 0.000533 -0.000049 3 C -0.041265 0.002631 -0.001964 0.391221 0.387701 -0.045019 4 C -0.000405 -0.000071 0.000001 -0.041204 -0.045019 0.387701 5 C 0.000186 0.000006 0.000027 -0.001259 0.003922 -0.048836 6 C 0.000060 0.000004 0.000000 0.000081 -0.000049 0.000533 7 H 0.461024 -0.002166 0.002328 0.002268 -0.000153 -0.000024 8 H -0.002166 0.467188 -0.021816 0.000056 -0.000064 0.000001 9 H 0.002328 -0.021816 0.471997 0.002358 0.000080 0.000000 10 H 0.002268 0.000056 0.002358 0.501015 -0.023222 -0.001292 11 H -0.000153 -0.000064 0.000080 -0.023222 0.503820 -0.001411 12 H -0.000024 0.000001 0.000000 -0.001292 -0.001411 0.503820 13 H 0.001947 0.000001 0.000004 0.002909 -0.001292 -0.023222 14 H 0.000019 0.000001 0.000028 0.001947 -0.000024 -0.000153 15 H 0.000001 0.000000 0.000000 0.000001 0.000001 -0.000064 16 H 0.000028 0.000000 0.000000 0.000004 0.000000 0.000080 13 14 15 16 1 C -0.001259 0.000186 0.000006 0.000027 2 C 0.000081 0.000060 0.000004 0.000000 3 C -0.041204 -0.000405 -0.000071 0.000001 4 C 0.391221 -0.041265 0.002631 -0.001964 5 C -0.050528 0.398152 -0.051151 -0.055069 6 C 0.001954 -0.040205 0.396376 0.399980 7 H 0.001947 0.000019 0.000001 0.000028 8 H 0.000001 0.000001 0.000000 0.000000 9 H 0.000004 0.000028 0.000000 0.000000 10 H 0.002909 0.001947 0.000001 0.000004 11 H -0.001292 -0.000024 0.000001 0.000000 12 H -0.023222 -0.000153 -0.000064 0.000080 13 H 0.501015 0.002268 0.000056 0.002358 14 H 0.002268 0.461024 -0.002166 0.002328 15 H 0.000056 -0.002166 0.467188 -0.021816 16 H 0.002358 0.002328 -0.021816 0.471997 Mulliken charges: 1 1 C -0.190460 2 C -0.418528 3 C -0.457974 4 C -0.457974 5 C -0.190460 6 C -0.418528 7 H 0.218206 8 H 0.209004 9 H 0.202046 10 H 0.213693 11 H 0.224015 12 H 0.224015 13 H 0.213693 14 H 0.218206 15 H 0.209004 16 H 0.202046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027745 2 C -0.007479 3 C -0.020266 4 C -0.020266 5 C 0.027745 6 C -0.007479 Electronic spatial extent (au): = 735.8895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3020 YY= -41.7975 ZZ= -38.3928 XY= 0.1589 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5288 YY= -2.9668 ZZ= 0.4380 XY= 0.1589 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2411 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9284 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1594 XYZ= 0.7342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9598 YYYY= -702.9648 ZZZZ= -250.2583 XXXY= 34.7194 XXXZ= 0.0000 YYYX= 40.9749 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1994 XXZZ= -62.2994 YYZZ= -134.0459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5263 N-N= 2.187353674009D+02 E-N=-9.757219162985D+02 KE= 2.312795219040D+02 Symmetry A KE= 1.166991506711D+02 Symmetry B KE= 1.145803712329D+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 -0.000013592 0.000044397 -0.000007028 2 6 0.000008576 -0.000040570 -0.000002427 3 6 0.000022679 -0.000038582 0.000006806 4 6 -0.000022679 0.000038582 0.000006806 5 6 0.000013592 -0.000044397 -0.000007028 6 6 -0.000008576 0.000040570 -0.000002427 7 1 0.000004412 -0.000002652 0.000001896 8 1 0.000002899 0.000001351 -0.000006593 9 1 -0.000000227 0.000010558 -0.000008233 10 1 -0.000011020 -0.000000856 0.000001927 11 1 0.000002344 0.000013760 0.000013653 12 1 -0.000002344 -0.000013760 0.000013653 13 1 0.000011020 0.000000856 0.000001927 14 1 -0.000004412 0.000002652 0.000001896 15 1 -0.000002899 -0.000001351 -0.000006593 16 1 0.000000227 -0.000010558 -0.000008233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044397 RMS 0.000016771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032961 RMS 0.000009579 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04123 Eigenvalues --- 0.04123 0.05419 0.05419 0.09226 0.09226 Eigenvalues --- 0.12760 0.12760 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27587 0.31522 0.31522 Eigenvalues --- 0.35167 0.35167 0.35401 0.35401 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63032 0.63032 RFO step: Lambda=-5.36157362D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037016 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.45D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48619 0.00003 0.00000 0.00005 0.00005 2.48624 R2 2.85027 0.00001 0.00000 0.00003 0.00003 2.85030 R3 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R4 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 R5 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R6 2.93050 0.00002 0.00000 0.00006 0.00006 2.93056 R7 2.05028 -0.00001 0.00000 -0.00003 -0.00003 2.05025 R8 2.05405 0.00001 0.00000 0.00001 0.00001 2.05406 R9 2.85027 0.00001 0.00000 0.00003 0.00003 2.85030 R10 2.05405 0.00001 0.00000 0.00001 0.00001 2.05406 R11 2.05028 -0.00001 0.00000 -0.00003 -0.00003 2.05025 R12 2.48619 0.00003 0.00000 0.00005 0.00005 2.48624 R13 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R14 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 R15 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 A1 2.18124 0.00000 0.00000 0.00001 0.00001 2.18126 A2 2.08927 0.00000 0.00000 -0.00001 -0.00001 2.08926 A3 2.01267 0.00000 0.00000 -0.00001 -0.00001 2.01267 A4 2.12645 0.00000 0.00000 0.00003 0.00003 2.12648 A5 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A6 2.02982 0.00000 0.00000 -0.00002 -0.00002 2.02980 A7 1.95559 -0.00002 0.00000 -0.00009 -0.00009 1.95550 A8 1.91954 0.00000 0.00000 -0.00001 -0.00001 1.91953 A9 1.90735 0.00002 0.00000 0.00019 0.00019 1.90754 A10 1.91201 0.00001 0.00000 0.00002 0.00002 1.91203 A11 1.89186 -0.00001 0.00000 -0.00009 -0.00009 1.89177 A12 1.87554 0.00000 0.00000 -0.00001 -0.00001 1.87554 A13 1.95559 -0.00002 0.00000 -0.00009 -0.00009 1.95550 A14 1.89186 -0.00001 0.00000 -0.00009 -0.00009 1.89177 A15 1.91201 0.00001 0.00000 0.00002 0.00002 1.91203 A16 1.90735 0.00002 0.00000 0.00019 0.00019 1.90754 A17 1.91954 0.00000 0.00000 -0.00001 -0.00001 1.91953 A18 1.87554 0.00000 0.00000 -0.00001 -0.00001 1.87554 A19 2.18124 0.00000 0.00000 0.00001 0.00001 2.18126 A20 2.01267 0.00000 0.00000 -0.00001 -0.00001 2.01267 A21 2.08927 0.00000 0.00000 -0.00001 -0.00001 2.08926 A22 2.12645 0.00000 0.00000 0.00003 0.00003 2.12648 A23 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A24 2.02982 0.00000 0.00000 -0.00002 -0.00002 2.02980 D1 3.13882 0.00000 0.00000 0.00003 0.00003 3.13885 D2 -0.00544 -0.00001 0.00000 -0.00047 -0.00047 -0.00590 D3 -0.00214 0.00001 0.00000 0.00025 0.00025 -0.00188 D4 3.13679 -0.00001 0.00000 -0.00024 -0.00024 3.13655 D5 2.16317 0.00000 0.00000 0.00000 0.00000 2.16317 D6 0.03211 0.00000 0.00000 0.00004 0.00004 0.03215 D7 -2.02285 -0.00001 0.00000 -0.00005 -0.00005 -2.02290 D8 -0.97903 0.00000 0.00000 -0.00022 -0.00022 -0.97925 D9 -3.11009 0.00000 0.00000 -0.00017 -0.00017 -3.11027 D10 1.11814 -0.00001 0.00000 -0.00027 -0.00027 1.11787 D11 -1.12038 0.00001 0.00000 0.00062 0.00062 -1.11976 D12 3.05664 0.00000 0.00000 0.00050 0.00050 3.05714 D13 1.01498 0.00001 0.00000 0.00056 0.00056 1.01553 D14 1.01498 0.00001 0.00000 0.00056 0.00056 1.01553 D15 -1.09119 0.00000 0.00000 0.00044 0.00044 -1.09075 D16 -3.13285 0.00000 0.00000 0.00049 0.00049 -3.13236 D17 3.05664 0.00000 0.00000 0.00050 0.00050 3.05714 D18 0.95046 -0.00001 0.00000 0.00039 0.00039 0.95085 D19 -1.09119 0.00000 0.00000 0.00044 0.00044 -1.09075 D20 2.16317 0.00000 0.00000 0.00000 0.00000 2.16317 D21 -0.97903 0.00000 0.00000 -0.00022 -0.00022 -0.97925 D22 -2.02285 -0.00001 0.00000 -0.00005 -0.00005 -2.02290 D23 1.11814 -0.00001 0.00000 -0.00027 -0.00027 1.11787 D24 0.03211 0.00000 0.00000 0.00004 0.00004 0.03215 D25 -3.11009 0.00000 0.00000 -0.00017 -0.00017 -3.11027 D26 3.13882 0.00000 0.00000 0.00003 0.00003 3.13885 D27 -0.00544 -0.00001 0.00000 -0.00047 -0.00047 -0.00590 D28 -0.00214 0.00001 0.00000 0.00025 0.00025 -0.00188 D29 3.13679 -0.00001 0.00000 -0.00024 -0.00024 3.13655 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.680813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3156 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0733 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0746 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5508 -DE/DX = 0.0 ! ! R7 R(3,10) 1.085 -DE/DX = 0.0 ! ! R8 R(3,11) 1.087 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R10 R(4,12) 1.087 -DE/DX = 0.0 ! ! R11 R(4,13) 1.085 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3156 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.9761 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7063 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.3176 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8367 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8629 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3002 -DE/DX = 0.0 ! ! A7 A(1,3,4) 112.0469 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.9816 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.2834 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.5502 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.3957 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.4608 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.0469 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.3957 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5502 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.2834 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9816 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.4608 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.9761 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.3176 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.7063 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8367 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8629 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3002 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 179.8413 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -0.3116 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.1224 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 179.7247 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 123.9405 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 1.8397 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -115.9006 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -56.0944 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -178.1951 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 64.0646 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -64.1928 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) 175.1324 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 58.154 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.154 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -62.5209 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -179.4993 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 175.1324 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 54.4575 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -62.5209 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 123.9405 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -56.0944 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -115.9006 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 64.0646 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 1.8397 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -178.1951 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.8413 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.3116 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.1224 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.7247 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468485 -1.460150 -0.109907 2 6 0 0.191302 -2.186939 -0.985893 3 6 0 0.150406 -0.760650 1.074421 4 6 0 -0.150406 0.760650 1.074421 5 6 0 0.468485 1.460150 -0.109907 6 6 0 -0.191302 2.186939 -0.985893 7 1 0 -1.532709 -1.333752 -0.214892 8 1 0 -0.301661 -2.665443 -1.810487 9 1 0 1.253763 -2.332429 -0.916913 10 1 0 1.223815 -0.918493 1.078889 11 1 0 -0.246009 -1.188694 1.991538 12 1 0 0.246009 1.188694 1.991538 13 1 0 -1.223815 0.918493 1.078889 14 1 0 1.532709 1.333752 -0.214892 15 1 0 0.301661 2.665443 -1.810487 16 1 0 -1.253763 2.332429 -0.916913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315634 0.000000 3 C 1.508297 2.506166 0.000000 4 C 2.536880 3.612470 1.550755 0.000000 5 C 3.066931 3.761043 2.536880 1.508297 0.000000 6 C 3.761043 4.390580 3.612470 2.506166 1.315634 7 H 1.076834 2.072338 2.196281 2.821278 3.438268 8 H 2.091061 1.073281 3.486444 4.481482 4.528313 9 H 2.092431 1.074592 2.766459 3.937542 3.956207 10 H 2.137875 2.634077 1.084961 2.169799 2.764363 11 H 2.130553 3.170620 1.086955 2.156429 3.455857 12 H 3.455857 4.501443 2.156429 1.086955 2.130553 13 H 2.764363 3.988682 2.169799 1.084961 2.137875 14 H 3.438268 3.845658 2.821278 2.196281 1.076834 15 H 4.528313 4.923185 4.481482 3.486444 2.091061 16 H 3.956207 4.745277 3.937542 2.766459 2.092431 6 7 8 9 10 6 C 0.000000 7 H 3.845658 0.000000 8 H 4.923185 2.415534 0.000000 9 H 4.745277 3.042140 1.824476 0.000000 10 H 3.988682 3.073229 3.705051 2.446086 0.000000 11 H 4.501443 2.558314 4.079127 3.466487 1.751091 12 H 3.170620 3.794061 5.441480 4.676854 2.495851 13 H 2.634077 2.615701 4.695046 4.548638 3.060296 14 H 2.072338 4.063541 4.680213 3.743198 2.615701 15 H 1.073281 4.680213 5.364918 5.165627 4.695046 16 H 1.074592 3.743198 5.165627 5.296092 4.548638 11 12 13 14 15 11 H 0.000000 12 H 2.427767 0.000000 13 H 2.495851 1.751091 0.000000 14 H 3.794061 2.558314 3.073229 0.000000 15 H 5.441480 4.079127 3.705051 2.415534 0.000000 16 H 4.676854 3.466487 2.446086 3.042140 1.824476 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 0.256732 1.511822 -0.109901 2 6 0 -0.499434 2.137724 -0.985887 3 6 0 -0.256732 0.731641 1.074427 4 6 0 0.256732 -0.731641 1.074427 5 6 0 -0.256732 -1.511822 -0.109901 6 6 0 0.499434 -2.137724 -0.985887 7 1 0 1.328126 1.537587 -0.214886 8 1 0 -0.079294 2.681287 -1.810481 9 1 0 -1.571790 2.131108 -0.916907 10 1 0 -1.341677 0.735702 1.078895 11 1 0 0.074990 1.211565 1.991544 12 1 0 -0.074990 -1.211565 1.991544 13 1 0 1.341677 -0.735702 1.078895 14 1 0 -1.328126 -1.537587 -0.214886 15 1 0 0.079294 -2.681287 -1.810481 16 1 0 1.571790 -2.131108 -0.916907 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7457278 2.1861160 1.7836864 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RHF|3-21G|C6H10|ML4111|12-Mar-2014 |0||# opt hf/3-21g geom=connectivity||gauche_opt||0,1|C,-0.46848513,-1 .46015004,-0.10990683|C,0.19130164,-2.18693909,-0.98589296|C,0.1504061 8,-0.76065,1.07442099|C,-0.15040618,0.76065,1.07442099|C,0.46848513,1. 46015004,-0.10990683|C,-0.19130164,2.18693909,-0.98589296|H,-1.5327091 5,-1.33375202,-0.21489158|H,-0.30166057,-2.66544311,-1.81048682|H,1.25 376266,-2.33242911,-0.91691321|H,1.22381517,-0.91849303,1.07888874|H,- 0.24600861,-1.18869396,1.99153811|H,0.24600861,1.18869396,1.99153811|H ,-1.22381517,0.91849303,1.07888874|H,1.53270915,1.33375202,-0.21489158 |H,0.30166057,2.66544311,-1.81048682|H,-1.25376266,2.33242911,-0.91691 321||Version=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.525e-009 |RMSF=1.677e-005|Dipole=0.,0.,0.1497445|Quadrupole=1.8311037,-2.156739 ,0.3256353,-0.4600609,0.,0.|PG=C02 [X(C6H10)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 17:39:52 2014.