Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5704. 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 06-Feb-2014 ****************************************** %chk=H:\3rdyearcomplab\Hexadiene\opti_gauche_attempt10symm.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57312 1.66048 -0.9961 H -1.29529 0.87895 -1.12546 H -0.62088 2.47211 -1.69718 C 0.3396 1.63165 -0.04875 H 1.04794 2.44054 0.01607 C 0.51244 0.57425 1.02205 H 1.51589 0.1625 0.95817 H 0.45458 1.07613 1.98526 C -0.51244 -0.57425 1.02205 H -0.45458 -1.07613 1.98526 H -1.51589 -0.1625 0.95817 C -0.3396 -1.63165 -0.04875 H -1.04794 -2.44054 0.01607 C 0.57312 -1.66048 -0.9961 H 0.62088 -2.47211 -1.69718 H 1.29529 -0.87895 -1.12546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0771 estimate D2E/DX2 ! ! R5 R(4,6) 1.5148 estimate D2E/DX2 ! ! R6 R(6,7) 1.0865 estimate D2E/DX2 ! ! R7 R(6,8) 1.0877 estimate D2E/DX2 ! ! R8 R(6,9) 1.5393 estimate D2E/DX2 ! ! R9 R(9,10) 1.0877 estimate D2E/DX2 ! ! R10 R(9,11) 1.0865 estimate D2E/DX2 ! ! R11 R(9,12) 1.5148 estimate D2E/DX2 ! ! R12 R(12,13) 1.0771 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0736 estimate D2E/DX2 ! ! R15 R(14,16) 1.0719 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2578 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.5631 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1716 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8829 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1133 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9934 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.1686 estimate D2E/DX2 ! ! A8 A(4,6,8) 107.3275 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.4143 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0251 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4003 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.9909 estimate D2E/DX2 ! ! A13 A(6,9,10) 107.9909 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4003 estimate D2E/DX2 ! ! A15 A(6,9,12) 116.4143 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.0251 estimate D2E/DX2 ! ! A17 A(10,9,12) 107.3275 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1686 estimate D2E/DX2 ! ! A19 A(9,12,13) 113.9934 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1133 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8829 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.1716 estimate D2E/DX2 ! ! A23 A(12,14,16) 122.5631 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2578 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.8959 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -2.3517 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0706 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.6819 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.8399 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -122.6652 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -1.585 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -58.3558 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.1391 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 177.2193 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -163.5125 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -48.5463 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 75.7601 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 72.1811 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -172.8526 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -48.5463 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -42.7851 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 72.1811 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -163.5125 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 177.2193 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -1.585 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 56.1391 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -122.6652 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -58.3558 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 122.8399 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 178.6819 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -2.3517 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0706 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 178.8959 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 -0.573115 1.660485 -0.996101 2 1 0 -1.295290 0.878954 -1.125463 3 1 0 -0.620881 2.472113 -1.697178 4 6 0 0.339597 1.631651 -0.048753 5 1 0 1.047940 2.440539 0.016066 6 6 0 0.512439 0.574245 1.022046 7 1 0 1.515895 0.162503 0.958166 8 1 0 0.454579 1.076131 1.985255 9 6 0 -0.512439 -0.574245 1.022046 10 1 0 -0.454579 -1.076131 1.985255 11 1 0 -1.515895 -0.162503 0.958166 12 6 0 -0.339597 -1.631651 -0.048753 13 1 0 -1.047940 -2.440539 0.016066 14 6 0 0.573115 -1.660485 -0.996101 15 1 0 0.620881 -2.472113 -1.697178 16 1 0 1.295290 -0.878954 -1.125463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071943 0.000000 3 H 1.073560 1.822043 0.000000 4 C 1.315805 2.097311 2.084754 0.000000 5 H 2.064167 3.038480 2.391895 1.077149 0.000000 6 C 2.535993 2.823567 3.504354 1.514791 2.186735 7 H 3.229098 3.571774 4.117154 2.134469 2.509180 8 H 3.207197 3.574562 4.082364 2.111637 2.468074 9 C 3.011746 2.708586 4.084879 2.595872 3.540579 10 H 4.048655 3.769048 5.116445 3.478504 4.301423 11 H 2.833951 2.339831 3.846180 2.770510 3.773145 12 C 3.433680 2.894096 4.431400 3.333233 4.302579 13 H 4.250686 3.518992 5.220319 4.302579 5.312027 14 C 3.513216 3.155380 4.358383 3.433680 4.250686 15 H 4.358383 3.902335 5.097778 4.431400 5.220319 16 H 3.155380 3.130710 3.902335 2.894096 3.518992 6 7 8 9 10 6 C 0.000000 7 H 1.086524 0.000000 8 H 1.087663 1.736669 0.000000 9 C 1.539288 2.158939 2.141644 0.000000 10 H 2.141644 2.543992 2.336409 1.087663 0.000000 11 H 2.158939 3.049160 2.543992 1.086524 1.736669 12 C 2.595872 2.770510 3.478504 1.514791 2.111637 13 H 3.540579 3.773145 4.301423 2.186735 2.468074 14 C 3.011746 2.833951 4.048655 2.535993 3.207197 15 H 4.084879 3.846180 5.116445 3.504354 4.082364 16 H 2.708586 2.339831 3.769048 2.823567 3.574562 11 12 13 14 15 11 H 0.000000 12 C 2.134469 0.000000 13 H 2.509180 1.077149 0.000000 14 C 3.229098 1.315805 2.064167 0.000000 15 H 4.117154 2.084754 2.391895 1.073560 0.000000 16 H 3.571774 2.097311 3.038480 1.071943 1.822043 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 -0.527836 1.675428 -0.996101 2 1 0 -1.270957 0.913786 -1.125463 3 1 0 -0.553556 2.488054 -1.697178 4 6 0 0.383757 1.621832 -0.048753 5 1 0 1.113793 2.411197 0.016066 6 6 0 0.527836 0.560125 1.022046 7 1 0 1.519747 0.121300 0.958166 8 1 0 0.483619 1.063397 1.985255 9 6 0 -0.527836 -0.560125 1.022046 10 1 0 -0.483619 -1.063397 1.985255 11 1 0 -1.519747 -0.121300 0.958166 12 6 0 -0.383757 -1.621832 -0.048753 13 1 0 -1.113793 -2.411197 0.016066 14 6 0 0.527836 -1.675428 -0.996101 15 1 0 0.553556 -2.488054 -1.697178 16 1 0 1.270957 -0.913786 -1.125463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943429 2.5966862 2.1657073 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 223.7691449731 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= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (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) = -231.687716154 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17047 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09940 -1.04289 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.71999 -0.65809 -0.64874 -0.59782 Alpha occ. eigenvalues -- -0.58973 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26774 0.29717 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34370 0.36162 0.36917 0.38836 Alpha virt. eigenvalues -- 0.39064 0.39234 0.40769 0.51505 0.52364 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85310 0.90946 0.91949 Alpha virt. eigenvalues -- 0.94941 0.99229 1.03980 1.05955 1.07819 Alpha virt. eigenvalues -- 1.09173 1.09405 1.11297 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19444 1.21595 1.33702 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37468 1.38142 1.40893 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44886 1.48462 1.51476 1.63183 1.65938 Alpha virt. eigenvalues -- 1.70903 1.78143 1.99486 2.04430 2.26751 Alpha virt. eigenvalues -- 2.65528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202885 0.396639 0.397008 0.548269 -0.044975 -0.069819 2 H 0.396639 0.455039 -0.021464 -0.049628 0.002265 -0.002900 3 H 0.397008 -0.021464 0.468720 -0.052365 -0.002728 0.002538 4 C 0.548269 -0.049628 -0.052365 5.255908 0.403815 0.268257 5 H -0.044975 0.002265 -0.002728 0.403815 0.465894 -0.042427 6 C -0.069819 -0.002900 0.002538 0.268257 -0.042427 5.429636 7 H 0.000875 0.000042 -0.000053 -0.048618 -0.000361 0.382906 8 H 0.001056 0.000025 -0.000058 -0.050671 -0.000823 0.390271 9 C -0.003159 -0.001318 0.000014 -0.072130 0.002273 0.257383 10 H -0.000034 0.000093 0.000000 0.003273 -0.000028 -0.041961 11 H 0.002153 0.000035 -0.000044 -0.002278 0.000023 -0.042178 12 C -0.001534 0.001308 0.000007 0.003951 -0.000068 -0.072130 13 H 0.000024 0.000027 0.000000 -0.000068 0.000000 0.002273 14 C -0.002604 0.001272 0.000034 -0.001534 0.000024 -0.003159 15 H 0.000034 0.000010 0.000000 0.000007 0.000000 0.000014 16 H 0.001272 0.000022 0.000010 0.001308 0.000027 -0.001318 7 8 9 10 11 12 1 C 0.000875 0.001056 -0.003159 -0.000034 0.002153 -0.001534 2 H 0.000042 0.000025 -0.001318 0.000093 0.000035 0.001308 3 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 4 C -0.048618 -0.050671 -0.072130 0.003273 -0.002278 0.003951 5 H -0.000361 -0.000823 0.002273 -0.000028 0.000023 -0.000068 6 C 0.382906 0.390271 0.257383 -0.041961 -0.042178 -0.072130 7 H 0.509675 -0.028474 -0.042178 -0.001063 0.003379 -0.002278 8 H -0.028474 0.506696 -0.041961 -0.003293 -0.001063 0.003273 9 C -0.042178 -0.041961 5.429636 0.390271 0.382906 0.268257 10 H -0.001063 -0.003293 0.390271 0.506696 -0.028474 -0.050671 11 H 0.003379 -0.001063 0.382906 -0.028474 0.509675 -0.048618 12 C -0.002278 0.003273 0.268257 -0.050671 -0.048618 5.255908 13 H 0.000023 -0.000028 -0.042427 -0.000823 -0.000361 0.403815 14 C 0.002153 -0.000034 -0.069819 0.001056 0.000875 0.548269 15 H -0.000044 0.000000 0.002538 -0.000058 -0.000053 -0.052365 16 H 0.000035 0.000093 -0.002900 0.000025 0.000042 -0.049628 13 14 15 16 1 C 0.000024 -0.002604 0.000034 0.001272 2 H 0.000027 0.001272 0.000010 0.000022 3 H 0.000000 0.000034 0.000000 0.000010 4 C -0.000068 -0.001534 0.000007 0.001308 5 H 0.000000 0.000024 0.000000 0.000027 6 C 0.002273 -0.003159 0.000014 -0.001318 7 H 0.000023 0.002153 -0.000044 0.000035 8 H -0.000028 -0.000034 0.000000 0.000093 9 C -0.042427 -0.069819 0.002538 -0.002900 10 H -0.000823 0.001056 -0.000058 0.000025 11 H -0.000361 0.000875 -0.000053 0.000042 12 C 0.403815 0.548269 -0.052365 -0.049628 13 H 0.465894 -0.044975 -0.002728 0.002265 14 C -0.044975 5.202885 0.397008 0.396639 15 H -0.002728 0.397008 0.468720 -0.021464 16 H 0.002265 0.396639 -0.021464 0.455039 Mulliken charges: 1 1 C -0.428089 2 H 0.218533 3 H 0.208380 4 C -0.207496 5 H 0.217088 6 C -0.457387 7 H 0.223981 8 H 0.224990 9 C -0.457387 10 H 0.224990 11 H 0.223981 12 C -0.207496 13 H 0.217088 14 C -0.428089 15 H 0.208380 16 H 0.218533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001176 4 C 0.009593 6 C -0.008416 9 C -0.008416 12 C 0.009593 14 C -0.001176 Electronic spatial extent (au): = 654.9635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4557 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3835 YY= -38.8104 ZZ= -38.4491 XY= 2.1477 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1641 YY= -0.2627 ZZ= 0.0986 XY= 2.1477 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3597 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3719 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1723 XYZ= 3.1864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.2966 YYYY= -517.5094 ZZZZ= -243.2383 XXXY= -0.4159 XXXZ= 0.0000 YYYX= 14.6637 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2375 XXZZ= -63.6979 YYZZ= -117.1791 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7839 N-N= 2.237691449731D+02 E-N=-9.857962650955D+02 KE= 2.312702659498D+02 Symmetry A KE= 1.167388258908D+02 Symmetry B KE= 1.145314400589D+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 0.000011388 -0.000011369 -0.000026130 2 1 -0.000006571 0.000003039 0.000000456 3 1 -0.000008596 0.000002575 0.000000988 4 6 -0.000016274 0.000023335 0.000036807 5 1 0.000006889 -0.000007112 -0.000010466 6 6 0.000026286 -0.000001094 -0.000002289 7 1 -0.000001564 -0.000000896 0.000005925 8 1 0.000000081 -0.000005417 -0.000005290 9 6 -0.000026286 0.000001094 -0.000002289 10 1 -0.000000081 0.000005417 -0.000005290 11 1 0.000001564 0.000000896 0.000005925 12 6 0.000016274 -0.000023335 0.000036807 13 1 -0.000006889 0.000007112 -0.000010466 14 6 -0.000011388 0.000011369 -0.000026130 15 1 0.000008596 -0.000002575 0.000000988 16 1 0.000006571 -0.000003039 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036807 RMS 0.000013293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020270 RMS 0.000005902 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 --- 0.00246 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09945 0.09945 Eigenvalues --- 0.13230 0.13230 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28582 0.30874 0.30874 Eigenvalues --- 0.35084 0.35084 0.35217 0.35217 0.36341 Eigenvalues --- 0.36341 0.36784 0.36784 0.36986 0.36986 Eigenvalues --- 0.62988 0.62988 RFO step: Lambda=-4.27540316D-08 EMin= 2.46248750D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032469 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.67D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R2 2.02873 0.00000 0.00000 0.00000 0.00000 2.02874 R3 2.48651 0.00002 0.00000 0.00003 0.00003 2.48654 R4 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R5 2.86254 0.00001 0.00000 0.00002 0.00002 2.86256 R6 2.05323 0.00000 0.00000 0.00000 0.00000 2.05323 R7 2.05538 -0.00001 0.00000 -0.00002 -0.00002 2.05536 R8 2.90883 0.00001 0.00000 0.00004 0.00004 2.90887 R9 2.05538 -0.00001 0.00000 -0.00002 -0.00002 2.05536 R10 2.05323 0.00000 0.00000 0.00000 0.00000 2.05323 R11 2.86254 0.00001 0.00000 0.00002 0.00002 2.86256 R12 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R13 2.48651 0.00002 0.00000 0.00003 0.00003 2.48654 R14 2.02873 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 A1 2.02908 -0.00001 0.00000 -0.00004 -0.00004 2.02905 A2 2.13913 0.00000 0.00000 0.00001 0.00001 2.13914 A3 2.11484 0.00000 0.00000 0.00003 0.00003 2.11487 A4 2.07490 0.00000 0.00000 -0.00001 -0.00001 2.07489 A5 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A6 1.98956 0.00000 0.00000 0.00002 0.00002 1.98958 A7 1.90535 0.00001 0.00000 0.00008 0.00008 1.90543 A8 1.87322 0.00000 0.00000 -0.00001 -0.00001 1.87321 A9 2.03181 -0.00001 0.00000 -0.00004 -0.00004 2.03177 A10 1.85049 0.00000 0.00000 -0.00002 -0.00002 1.85047 A11 1.90940 0.00000 0.00000 0.00002 0.00002 1.90941 A12 1.88480 0.00000 0.00000 -0.00003 -0.00003 1.88477 A13 1.88480 0.00000 0.00000 -0.00003 -0.00003 1.88477 A14 1.90940 0.00000 0.00000 0.00002 0.00002 1.90941 A15 2.03181 -0.00001 0.00000 -0.00004 -0.00004 2.03177 A16 1.85049 0.00000 0.00000 -0.00002 -0.00002 1.85047 A17 1.87322 0.00000 0.00000 -0.00001 -0.00001 1.87321 A18 1.90535 0.00001 0.00000 0.00008 0.00008 1.90543 A19 1.98956 0.00000 0.00000 0.00002 0.00002 1.98958 A20 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A21 2.07490 0.00000 0.00000 -0.00001 -0.00001 2.07489 A22 2.11484 0.00000 0.00000 0.00003 0.00003 2.11487 A23 2.13913 0.00000 0.00000 0.00001 0.00001 2.13914 A24 2.02908 -0.00001 0.00000 -0.00004 -0.00004 2.02905 D1 3.12232 0.00000 0.00000 -0.00011 -0.00011 3.12221 D2 -0.04105 0.00001 0.00000 0.00043 0.00043 -0.04062 D3 -0.00123 -0.00001 0.00000 -0.00047 -0.00047 -0.00170 D4 3.11859 0.00000 0.00000 0.00007 0.00007 3.11866 D5 2.14396 0.00000 0.00000 -0.00009 -0.00009 2.14387 D6 -2.14091 0.00000 0.00000 -0.00008 -0.00008 -2.14099 D7 -0.02766 0.00000 0.00000 -0.00016 -0.00016 -0.02782 D8 -1.01850 0.00000 0.00000 0.00042 0.00042 -1.01808 D9 0.97981 0.00001 0.00000 0.00043 0.00043 0.98025 D10 3.09306 0.00000 0.00000 0.00036 0.00036 3.09342 D11 -2.85383 0.00000 0.00000 0.00041 0.00041 -2.85342 D12 -0.84729 0.00000 0.00000 0.00038 0.00038 -0.84691 D13 1.32226 0.00001 0.00000 0.00048 0.00048 1.32274 D14 1.25980 0.00000 0.00000 0.00032 0.00032 1.26011 D15 -3.01685 0.00000 0.00000 0.00028 0.00028 -3.01656 D16 -0.84729 0.00000 0.00000 0.00038 0.00038 -0.84691 D17 -0.74674 0.00000 0.00000 0.00035 0.00035 -0.74639 D18 1.25980 0.00000 0.00000 0.00032 0.00032 1.26011 D19 -2.85383 0.00000 0.00000 0.00041 0.00041 -2.85342 D20 3.09306 0.00000 0.00000 0.00036 0.00036 3.09342 D21 -0.02766 0.00000 0.00000 -0.00016 -0.00016 -0.02782 D22 0.97981 0.00001 0.00000 0.00043 0.00043 0.98025 D23 -2.14091 0.00000 0.00000 -0.00008 -0.00008 -2.14099 D24 -1.01850 0.00000 0.00000 0.00042 0.00042 -1.01808 D25 2.14396 0.00000 0.00000 -0.00009 -0.00009 2.14387 D26 3.11859 0.00000 0.00000 0.00007 0.00007 3.11866 D27 -0.04105 0.00001 0.00000 0.00043 0.00043 -0.04062 D28 -0.00123 -0.00001 0.00000 -0.00047 -0.00047 -0.00170 D29 3.12232 0.00000 0.00000 -0.00011 -0.00011 3.12221 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.137722D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2578 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5631 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1716 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8829 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1133 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9934 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1686 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3275 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4143 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0251 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4003 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9909 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9909 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4003 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4143 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0251 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3275 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1686 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9934 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1133 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8829 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1716 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.5631 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2578 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8959 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.3517 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0706 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.6819 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8399 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6652 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.585 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.3558 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1391 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2193 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.5125 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5463 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7601 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1811 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8526 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5463 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7851 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1811 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.5125 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2193 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.585 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1391 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.6652 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3558 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8399 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.6819 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -2.3517 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0706 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.8959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573115 1.660485 -0.996101 2 1 0 -1.295290 0.878954 -1.125463 3 1 0 -0.620881 2.472113 -1.697178 4 6 0 0.339597 1.631651 -0.048753 5 1 0 1.047940 2.440539 0.016066 6 6 0 0.512439 0.574245 1.022046 7 1 0 1.515895 0.162503 0.958166 8 1 0 0.454579 1.076131 1.985255 9 6 0 -0.512439 -0.574245 1.022046 10 1 0 -0.454579 -1.076131 1.985255 11 1 0 -1.515895 -0.162503 0.958166 12 6 0 -0.339597 -1.631651 -0.048753 13 1 0 -1.047940 -2.440539 0.016066 14 6 0 0.573115 -1.660485 -0.996101 15 1 0 0.620881 -2.472113 -1.697178 16 1 0 1.295290 -0.878954 -1.125463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071943 0.000000 3 H 1.073560 1.822043 0.000000 4 C 1.315805 2.097311 2.084754 0.000000 5 H 2.064167 3.038480 2.391895 1.077149 0.000000 6 C 2.535993 2.823567 3.504354 1.514791 2.186735 7 H 3.229098 3.571774 4.117154 2.134469 2.509180 8 H 3.207197 3.574562 4.082364 2.111637 2.468074 9 C 3.011746 2.708586 4.084879 2.595872 3.540579 10 H 4.048655 3.769048 5.116445 3.478504 4.301423 11 H 2.833951 2.339831 3.846180 2.770510 3.773145 12 C 3.433680 2.894096 4.431400 3.333233 4.302579 13 H 4.250686 3.518992 5.220319 4.302579 5.312027 14 C 3.513216 3.155380 4.358383 3.433680 4.250686 15 H 4.358383 3.902335 5.097778 4.431400 5.220319 16 H 3.155380 3.130710 3.902335 2.894096 3.518992 6 7 8 9 10 6 C 0.000000 7 H 1.086524 0.000000 8 H 1.087663 1.736669 0.000000 9 C 1.539288 2.158939 2.141644 0.000000 10 H 2.141644 2.543992 2.336409 1.087663 0.000000 11 H 2.158939 3.049160 2.543992 1.086524 1.736669 12 C 2.595872 2.770510 3.478504 1.514791 2.111637 13 H 3.540579 3.773145 4.301423 2.186735 2.468074 14 C 3.011746 2.833951 4.048655 2.535993 3.207197 15 H 4.084879 3.846180 5.116445 3.504354 4.082364 16 H 2.708586 2.339831 3.769048 2.823567 3.574562 11 12 13 14 15 11 H 0.000000 12 C 2.134469 0.000000 13 H 2.509180 1.077149 0.000000 14 C 3.229098 1.315805 2.064167 0.000000 15 H 4.117154 2.084754 2.391895 1.073560 0.000000 16 H 3.571774 2.097311 3.038480 1.071943 1.822043 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 -0.527836 1.675428 -0.996101 2 1 0 -1.270957 0.913786 -1.125463 3 1 0 -0.553556 2.488054 -1.697178 4 6 0 0.383757 1.621832 -0.048753 5 1 0 1.113793 2.411197 0.016066 6 6 0 0.527836 0.560125 1.022046 7 1 0 1.519747 0.121300 0.958166 8 1 0 0.483619 1.063397 1.985255 9 6 0 -0.527836 -0.560125 1.022046 10 1 0 -0.483619 -1.063397 1.985255 11 1 0 -1.519747 -0.121300 0.958166 12 6 0 -0.383757 -1.621832 -0.048753 13 1 0 -1.113793 -2.411197 0.016066 14 6 0 0.527836 -1.675428 -0.996101 15 1 0 0.553556 -2.488054 -1.697178 16 1 0 1.270957 -0.913786 -1.125463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943429 2.5966862 2.1657073 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|PB1611|06-Feb-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.57 311519,1.66048484,-0.99610083|H,-1.29528986,0.87895424,-1.12546305|H,- 0.62088088,2.47211301,-1.69717789|C,0.33959736,1.63165069,-0.04875296| H,1.04793991,2.4405388,0.01606582|C,0.51243942,0.57424504,1.02204608|H ,1.51589462,0.16250288,0.95816601|H,0.45457935,1.07613145,1.98525536|C ,-0.51243942,-0.5742450387,1.0220460808|H,-0.45457935,-1.0761314474,1. 9852553614|H,-1.51589462,-0.1625028787,0.9581660102|C,-0.33959736,-1.6 316506901,-0.0487529579|H,-1.04793991,-2.4405388,0.0160658232|C,0.5731 1519,-1.6604848413,-0.9961008278|H,0.62088088,-2.4721130122,-1.6971778 867|H,1.29528986,-0.8789542415,-1.1254630488||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.6877162|RMSD=5.064e-009|RMSF=1.329e-005|Dipole=0.,0 .,0.179289|Quadrupole=0.0351541,-0.1084514,0.0732973,1.6030027,0.,0.|P G=C02 [X(C6H10)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 06 15:30:08 2014.