Entering Link 1 = C:\G09W\l1.exe PID= 988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\cis2opt.chk -------------------------------- # 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=3/1; 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; --------- cis 2 opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41222 -0.19889 -0.4092 C 0.45581 -0.93032 0.50521 H 0.85152 -1.92812 0.68116 H 0.39966 -0.43507 1.46788 C -0.95701 -1.09389 -0.09346 H -0.87133 -1.54663 -1.07909 H -1.51112 -1.80331 0.51674 C -1.78674 0.16609 -0.21008 H -2.76395 0.00909 -0.63513 C -1.44297 1.381 0.16058 H -0.48165 1.609 0.57334 H -2.1192 2.20695 0.04552 H 1.36766 -0.48606 -1.44609 C 2.28597 0.70635 -0.02207 H 2.96096 1.173 -0.71377 H 2.36374 1.0191 1.00354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 estimate D2E/DX2 ! ! R2 R(1,13) 1.0768 estimate D2E/DX2 ! ! R3 R(1,14) 1.3163 estimate D2E/DX2 ! ! R4 R(2,3) 1.0877 estimate D2E/DX2 ! ! R5 R(2,4) 1.084 estimate D2E/DX2 ! ! R6 R(2,5) 1.5431 estimate D2E/DX2 ! ! R7 R(5,6) 1.088 estimate D2E/DX2 ! ! R8 R(5,7) 1.0875 estimate D2E/DX2 ! ! R9 R(5,8) 1.5131 estimate D2E/DX2 ! ! R10 R(8,9) 1.0772 estimate D2E/DX2 ! ! R11 R(8,10) 1.3159 estimate D2E/DX2 ! ! R12 R(10,11) 1.0707 estimate D2E/DX2 ! ! R13 R(10,12) 1.0737 estimate D2E/DX2 ! ! R14 R(14,15) 1.0732 estimate D2E/DX2 ! ! R15 R(14,16) 1.0751 estimate D2E/DX2 ! ! A1 A(2,1,13) 115.2884 estimate D2E/DX2 ! ! A2 A(2,1,14) 125.0796 estimate D2E/DX2 ! ! A3 A(13,1,14) 119.6066 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.1487 estimate D2E/DX2 ! ! A5 A(1,2,4) 110.4162 estimate D2E/DX2 ! ! A6 A(1,2,5) 113.3164 estimate D2E/DX2 ! ! A7 A(3,2,4) 107.1147 estimate D2E/DX2 ! ! A8 A(3,2,5) 107.3731 estimate D2E/DX2 ! ! A9 A(4,2,5) 110.214 estimate D2E/DX2 ! ! A10 A(2,5,6) 108.8728 estimate D2E/DX2 ! ! A11 A(2,5,7) 108.5399 estimate D2E/DX2 ! ! A12 A(2,5,8) 116.3391 estimate D2E/DX2 ! ! A13 A(6,5,7) 106.0796 estimate D2E/DX2 ! ! A14 A(6,5,8) 108.6539 estimate D2E/DX2 ! ! A15 A(7,5,8) 107.8813 estimate D2E/DX2 ! ! A16 A(5,8,9) 113.9861 estimate D2E/DX2 ! ! A17 A(5,8,10) 127.1439 estimate D2E/DX2 ! ! A18 A(9,8,10) 118.8643 estimate D2E/DX2 ! ! A19 A(8,10,11) 122.6657 estimate D2E/DX2 ! ! A20 A(8,10,12) 121.032 estimate D2E/DX2 ! ! A21 A(11,10,12) 116.2941 estimate D2E/DX2 ! ! A22 A(1,14,15) 121.7987 estimate D2E/DX2 ! ! A23 A(1,14,16) 121.9137 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2876 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 76.067 estimate D2E/DX2 ! ! D2 D(13,1,2,4) -167.0314 estimate D2E/DX2 ! ! D3 D(13,1,2,5) -42.8439 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -102.0825 estimate D2E/DX2 ! ! D5 D(14,1,2,4) 14.8191 estimate D2E/DX2 ! ! D6 D(14,1,2,5) 139.0066 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 178.1702 estimate D2E/DX2 ! ! D8 D(2,1,14,16) -1.8037 estimate D2E/DX2 ! ! D9 D(13,1,14,15) 0.0947 estimate D2E/DX2 ! ! D10 D(13,1,14,16) -179.8793 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 52.878 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 167.926 estimate D2E/DX2 ! ! D13 D(1,2,5,8) -70.2438 estimate D2E/DX2 ! ! D14 D(3,2,5,6) -66.4786 estimate D2E/DX2 ! ! D15 D(3,2,5,7) 48.5694 estimate D2E/DX2 ! ! D16 D(3,2,5,8) 170.3995 estimate D2E/DX2 ! ! D17 D(4,2,5,6) 177.1755 estimate D2E/DX2 ! ! D18 D(4,2,5,7) -67.7765 estimate D2E/DX2 ! ! D19 D(4,2,5,8) 54.0537 estimate D2E/DX2 ! ! D20 D(2,5,8,9) 179.821 estimate D2E/DX2 ! ! D21 D(2,5,8,10) -1.0691 estimate D2E/DX2 ! ! D22 D(6,5,8,9) 56.5854 estimate D2E/DX2 ! ! D23 D(6,5,8,10) -124.3047 estimate D2E/DX2 ! ! D24 D(7,5,8,9) -58.0022 estimate D2E/DX2 ! ! D25 D(7,5,8,10) 121.1077 estimate D2E/DX2 ! ! D26 D(5,8,10,11) 2.0551 estimate D2E/DX2 ! ! D27 D(5,8,10,12) -179.0229 estimate D2E/DX2 ! ! D28 D(9,8,10,11) -178.8735 estimate D2E/DX2 ! ! D29 D(9,8,10,12) 0.0485 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 1.412222 -0.198889 -0.409199 2 6 0 0.455810 -0.930318 0.505214 3 1 0 0.851518 -1.928119 0.681161 4 1 0 0.399661 -0.435067 1.467878 5 6 0 -0.957009 -1.093891 -0.093459 6 1 0 -0.871334 -1.546628 -1.079089 7 1 0 -1.511117 -1.803311 0.516736 8 6 0 -1.786744 0.166093 -0.210083 9 1 0 -2.763954 0.009089 -0.635129 10 6 0 -1.442968 1.380997 0.160584 11 1 0 -0.481646 1.609003 0.573336 12 1 0 -2.119205 2.206949 0.045522 13 1 0 1.367659 -0.486061 -1.446089 14 6 0 2.285974 0.706349 -0.022073 15 1 0 2.960962 1.172998 -0.713774 16 1 0 2.363741 1.019097 1.003539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511908 0.000000 3 H 2.119790 1.087727 0.000000 4 H 2.145805 1.084042 1.747084 0.000000 5 C 2.552249 1.543121 2.136994 2.170800 0.000000 6 H 2.734919 2.156656 2.492435 3.055820 1.088016 7 H 3.460844 2.151988 2.371636 2.535318 1.087498 8 C 3.225871 2.596693 3.484317 2.820871 1.513149 9 H 4.187451 3.542563 4.307788 3.824706 2.185183 10 C 3.312522 3.011030 4.060285 2.898686 2.534908 11 H 2.796530 2.707695 3.781558 2.398985 2.824220 12 H 4.297185 4.084661 5.131084 3.917656 3.502222 13 H 1.076845 2.199186 2.621283 3.070964 2.757380 14 C 1.316345 2.511217 3.081010 2.661008 3.709838 15 H 2.091276 3.490796 4.001565 3.729040 4.568815 16 H 2.093969 2.772859 3.328187 2.487532 4.086012 6 7 8 9 10 6 H 0.000000 7 H 1.738352 0.000000 8 C 2.127572 2.117260 0.000000 9 H 2.489853 2.486199 1.077151 0.000000 10 C 3.230254 3.204887 1.315890 2.064049 0.000000 11 H 3.583346 3.564674 2.097383 3.037934 1.070743 12 H 4.112331 4.083381 2.083496 2.389472 1.073654 13 H 2.504511 3.724940 3.450112 4.239464 3.737235 14 C 4.020172 4.583297 4.112695 5.134568 3.793880 15 H 4.713418 5.511085 4.879372 5.842562 4.494704 16 H 4.624499 4.818453 4.407609 5.477098 3.915683 11 12 13 14 15 11 H 0.000000 12 H 1.821463 0.000000 13 H 3.447796 4.651390 0.000000 14 C 2.971366 4.654243 2.071948 0.000000 15 H 3.701122 5.239626 2.413996 1.073229 0.000000 16 H 2.937566 4.735567 3.042755 1.075052 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412222 -0.198889 -0.409199 2 6 0 0.455810 -0.930318 0.505214 3 1 0 0.851518 -1.928119 0.681161 4 1 0 0.399661 -0.435067 1.467878 5 6 0 -0.957009 -1.093891 -0.093459 6 1 0 -0.871334 -1.546628 -1.079089 7 1 0 -1.511117 -1.803311 0.516736 8 6 0 -1.786744 0.166093 -0.210083 9 1 0 -2.763954 0.009089 -0.635129 10 6 0 -1.442968 1.380997 0.160584 11 1 0 -0.481646 1.609003 0.573336 12 1 0 -2.119205 2.206949 0.045522 13 1 0 1.367659 -0.486061 -1.446089 14 6 0 2.285974 0.706349 -0.022073 15 1 0 2.960962 1.172998 -0.713774 16 1 0 2.363741 1.019097 1.003539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6989938 2.3986854 1.8687267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9218877423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689160171 A.U. after 12 cycles Convg = 0.3976D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17270 -11.17042 -11.16954 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15114 -1.09934 -1.04623 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65623 -0.63293 -0.61761 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54385 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46971 -0.36523 -0.35143 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29062 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34770 0.35550 0.36304 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42511 0.50953 0.52382 Alpha virt. eigenvalues -- 0.59570 0.61772 0.87424 0.88867 0.92699 Alpha virt. eigenvalues -- 0.96030 0.97483 1.02560 1.02894 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09455 1.11625 1.12305 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23742 1.29958 1.34394 1.34916 Alpha virt. eigenvalues -- 1.37244 1.37800 1.39579 1.41214 1.43922 Alpha virt. eigenvalues -- 1.45567 1.48267 1.57865 1.63411 1.67190 Alpha virt. eigenvalues -- 1.73035 1.77550 2.02160 2.05140 2.26919 Alpha virt. eigenvalues -- 2.57190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271351 0.264576 -0.050416 -0.049028 -0.084756 -0.002436 2 C 0.264576 5.445885 0.388922 0.390947 0.254140 -0.043154 3 H -0.050416 0.388922 0.501115 -0.023221 -0.046792 -0.000897 4 H -0.049028 0.390947 -0.023221 0.491451 -0.039253 0.003137 5 C -0.084756 0.254140 -0.046792 -0.039253 5.439408 0.382870 6 H -0.002436 -0.043154 -0.000897 0.003137 0.382870 0.519189 7 H 0.003673 -0.040389 -0.002449 -0.001613 0.388649 -0.029127 8 C 0.004360 -0.071137 0.003430 -0.001170 0.263884 -0.049240 9 H -0.000058 0.002197 -0.000030 0.000004 -0.042547 -0.000602 10 C -0.003289 -0.002015 -0.000061 0.001615 -0.069255 0.001096 11 H 0.001544 -0.001655 0.000124 0.000412 -0.003628 0.000062 12 H 0.000031 -0.000002 0.000000 -0.000025 0.002568 -0.000053 13 H 0.398274 -0.040483 0.000517 0.002112 -0.000978 0.002459 14 C 0.546600 -0.079067 -0.000592 0.001948 0.001825 0.000103 15 H -0.050904 0.002574 -0.000070 0.000043 -0.000067 0.000000 16 H -0.055809 -0.001587 0.000127 0.002020 0.000025 0.000003 7 8 9 10 11 12 1 C 0.003673 0.004360 -0.000058 -0.003289 0.001544 0.000031 2 C -0.040389 -0.071137 0.002197 -0.002015 -0.001655 -0.000002 3 H -0.002449 0.003430 -0.000030 -0.000061 0.000124 0.000000 4 H -0.001613 -0.001170 0.000004 0.001615 0.000412 -0.000025 5 C 0.388649 0.263884 -0.042547 -0.069255 -0.003628 0.002568 6 H -0.029127 -0.049240 -0.000602 0.001096 0.000062 -0.000053 7 H 0.507670 -0.050224 -0.000551 0.000785 0.000054 -0.000055 8 C -0.050224 5.253948 0.404299 0.547591 -0.048610 -0.052776 9 H -0.000551 0.404299 0.466366 -0.045002 0.002183 -0.002798 10 C 0.000785 0.547591 -0.045002 5.207891 0.394870 0.396967 11 H 0.000054 -0.048610 0.002183 0.394870 0.450806 -0.021088 12 H -0.000055 -0.052776 -0.002798 0.396967 -0.021088 0.469762 13 H -0.000016 0.000289 -0.000009 -0.000007 0.000087 0.000000 14 C -0.000045 0.000093 0.000000 -0.001601 0.002506 0.000015 15 H 0.000000 0.000000 0.000000 0.000009 0.000011 0.000000 16 H 0.000000 -0.000004 0.000000 -0.000025 0.000276 0.000000 13 14 15 16 1 C 0.398274 0.546600 -0.050904 -0.055809 2 C -0.040483 -0.079067 0.002574 -0.001587 3 H 0.000517 -0.000592 -0.000070 0.000127 4 H 0.002112 0.001948 0.000043 0.002020 5 C -0.000978 0.001825 -0.000067 0.000025 6 H 0.002459 0.000103 0.000000 0.000003 7 H -0.000016 -0.000045 0.000000 0.000000 8 C 0.000289 0.000093 0.000000 -0.000004 9 H -0.000009 0.000000 0.000000 0.000000 10 C -0.000007 -0.001601 0.000009 -0.000025 11 H 0.000087 0.002506 0.000011 0.000276 12 H 0.000000 0.000015 0.000000 0.000000 13 H 0.456270 -0.039815 -0.002193 0.002297 14 C -0.039815 5.197674 0.396761 0.400330 15 H -0.002193 0.396761 0.465365 -0.021726 16 H 0.002297 0.400330 -0.021726 0.472065 Mulliken atomic charges: 1 1 C -0.193712 2 C -0.469752 3 H 0.230294 4 H 0.220621 5 C -0.446094 6 H 0.216589 7 H 0.223638 8 C -0.204734 9 H 0.216550 10 C -0.429568 11 H 0.222046 12 H 0.207456 13 H 0.221197 14 C -0.426735 15 H 0.210197 16 H 0.202008 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027485 2 C -0.018838 5 C -0.005867 8 C 0.011816 10 C -0.000066 14 C -0.014530 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1285 Y= -0.5196 Z= -0.0288 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1011 YY= -37.8952 ZZ= -38.9856 XY= 1.4897 XZ= 0.7024 YZ= 0.9636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4404 YY= 0.7654 ZZ= -0.3250 XY= 1.4897 XZ= 0.7024 YZ= 0.9636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2986 YYY= 0.1534 ZZZ= -0.6313 XYY= -1.6943 XXY= 5.1652 XXZ= -4.5827 XZZ= 4.2976 YZZ= -1.6711 YYZ= 1.5587 XYZ= 0.5770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4068 YYYY= -260.9386 ZZZZ= -88.6648 XXXY= 16.2442 XXXZ= 5.1085 YYYX= -5.9720 YYYZ= 0.4114 ZZZX= 0.1224 ZZZY= 3.3117 XXYY= -137.9613 XXZZ= -116.5352 YYZZ= -60.3680 XXYZ= -2.5636 YYXZ= -0.1661 ZZXY= 5.1070 N-N= 2.209218877423D+02 E-N=-9.800727340530D+02 KE= 2.312717395291D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000048219 0.000033402 -0.000008611 2 6 -0.000000487 -0.000009078 -0.000001213 3 1 0.000007977 -0.000011701 0.000000415 4 1 0.000001020 0.000007240 -0.000007681 5 6 -0.000016497 0.000010275 0.000017513 6 1 -0.000000756 0.000008832 0.000004176 7 1 -0.000011576 -0.000007266 0.000005026 8 6 0.000028494 0.000048698 0.000021704 9 1 0.000000375 0.000005344 -0.000012370 10 6 -0.000037450 -0.000047889 -0.000004050 11 1 0.000016644 -0.000012425 -0.000013855 12 1 -0.000008308 -0.000005998 -0.000003062 13 1 0.000002420 0.000007533 0.000009061 14 6 -0.000026458 -0.000001668 -0.000005432 15 1 0.000004593 -0.000014044 -0.000002187 16 1 -0.000008210 -0.000011253 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048698 RMS 0.000017372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074736 RMS 0.000014836 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 0.00592 0.00608 0.01690 0.01694 Eigenvalues --- 0.03195 0.03195 0.03201 0.03202 0.03640 Eigenvalues --- 0.03942 0.05271 0.05403 0.09420 0.09935 Eigenvalues --- 0.12907 0.13217 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21980 0.22000 Eigenvalues --- 0.22000 0.22001 0.28244 0.31036 0.31160 Eigenvalues --- 0.35043 0.35077 0.35103 0.35510 0.36341 Eigenvalues --- 0.36378 0.36599 0.36772 0.36825 0.37136 Eigenvalues --- 0.62851 0.62967 RFO step: Lambda=-7.20517805D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040089 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85709 0.00002 0.00000 0.00008 0.00008 2.85717 R2 2.03494 -0.00001 0.00000 -0.00003 -0.00003 2.03491 R3 2.48753 -0.00004 0.00000 -0.00006 -0.00006 2.48747 R4 2.05551 0.00001 0.00000 0.00004 0.00004 2.05555 R5 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04853 R6 2.91608 0.00002 0.00000 0.00007 0.00007 2.91615 R7 2.05605 -0.00001 0.00000 -0.00002 -0.00002 2.05603 R8 2.05507 0.00001 0.00000 0.00004 0.00004 2.05511 R9 2.85944 -0.00001 0.00000 -0.00003 -0.00003 2.85941 R10 2.03552 0.00000 0.00000 0.00001 0.00001 2.03553 R11 2.48667 -0.00007 0.00000 -0.00012 -0.00012 2.48655 R12 2.02341 0.00001 0.00000 0.00002 0.00002 2.02343 R13 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R14 2.02811 0.00000 0.00000 0.00000 0.00000 2.02810 R15 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03155 A1 2.01216 0.00002 0.00000 0.00008 0.00008 2.01224 A2 2.18305 -0.00002 0.00000 -0.00009 -0.00009 2.18296 A3 2.08753 0.00001 0.00000 0.00002 0.00002 2.08754 A4 1.88755 -0.00001 0.00000 -0.00002 -0.00002 1.88753 A5 1.92713 -0.00002 0.00000 -0.00015 -0.00015 1.92698 A6 1.97774 0.00004 0.00000 0.00020 0.00020 1.97795 A7 1.86950 0.00001 0.00000 0.00002 0.00002 1.86952 A8 1.87401 -0.00001 0.00000 0.00002 0.00002 1.87403 A9 1.92360 -0.00001 0.00000 -0.00007 -0.00007 1.92352 A10 1.90019 -0.00001 0.00000 -0.00005 -0.00005 1.90014 A11 1.89438 0.00000 0.00000 0.00006 0.00006 1.89444 A12 2.03050 0.00002 0.00000 0.00010 0.00010 2.03060 A13 1.85144 0.00000 0.00000 0.00000 0.00000 1.85144 A14 1.89637 -0.00001 0.00000 -0.00011 -0.00011 1.89626 A15 1.88288 -0.00001 0.00000 -0.00001 -0.00001 1.88288 A16 1.98943 0.00000 0.00000 0.00002 0.00002 1.98945 A17 2.21908 0.00000 0.00000 0.00002 0.00002 2.21910 A18 2.07457 -0.00001 0.00000 -0.00003 -0.00003 2.07454 A19 2.14092 -0.00002 0.00000 -0.00011 -0.00011 2.14082 A20 2.11241 0.00000 0.00000 -0.00002 -0.00002 2.11239 A21 2.02971 0.00002 0.00000 0.00012 0.00012 2.02983 A22 2.12579 0.00000 0.00000 -0.00001 -0.00001 2.12578 A23 2.12779 -0.00001 0.00000 -0.00008 -0.00008 2.12771 A24 2.02960 0.00001 0.00000 0.00009 0.00009 2.02969 D1 1.32762 0.00000 0.00000 0.00007 0.00007 1.32769 D2 -2.91525 0.00000 0.00000 0.00000 0.00000 -2.91525 D3 -0.74777 0.00000 0.00000 -0.00007 -0.00007 -0.74783 D4 -1.78168 0.00001 0.00000 0.00022 0.00022 -1.78145 D5 0.25864 0.00000 0.00000 0.00015 0.00015 0.25879 D6 2.42612 0.00000 0.00000 0.00009 0.00009 2.42621 D7 3.10966 -0.00001 0.00000 -0.00043 -0.00043 3.10923 D8 -0.03148 0.00000 0.00000 -0.00001 -0.00001 -0.03149 D9 0.00165 -0.00001 0.00000 -0.00027 -0.00027 0.00139 D10 -3.13949 0.00000 0.00000 0.00015 0.00015 -3.13933 D11 0.92290 0.00000 0.00000 0.00033 0.00033 0.92323 D12 2.93086 0.00000 0.00000 0.00034 0.00034 2.93120 D13 -1.22599 0.00001 0.00000 0.00044 0.00044 -1.22554 D14 -1.16027 0.00000 0.00000 0.00022 0.00022 -1.16005 D15 0.84770 0.00000 0.00000 0.00023 0.00023 0.84792 D16 2.97403 0.00000 0.00000 0.00033 0.00033 2.97436 D17 3.09230 0.00000 0.00000 0.00023 0.00023 3.09252 D18 -1.18292 0.00000 0.00000 0.00024 0.00024 -1.18269 D19 0.94341 0.00000 0.00000 0.00034 0.00034 0.94375 D20 3.13847 0.00000 0.00000 -0.00010 -0.00010 3.13837 D21 -0.01866 0.00000 0.00000 0.00010 0.00010 -0.01856 D22 0.98760 0.00000 0.00000 -0.00001 -0.00001 0.98759 D23 -2.16953 0.00000 0.00000 0.00018 0.00018 -2.16935 D24 -1.01233 0.00000 0.00000 0.00004 0.00004 -1.01229 D25 2.11373 0.00001 0.00000 0.00023 0.00023 2.11396 D26 0.03587 0.00001 0.00000 0.00034 0.00034 0.03620 D27 -3.12454 0.00000 0.00000 -0.00007 -0.00007 -3.12461 D28 -3.12193 0.00002 0.00000 0.00054 0.00054 -3.12139 D29 0.00085 0.00000 0.00000 0.00013 0.00013 0.00098 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001694 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-3.602623D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3163 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0877 -DE/DX = 0.0 ! ! R5 R(2,4) 1.084 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5431 -DE/DX = 0.0 ! ! R7 R(5,6) 1.088 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5131 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0772 -DE/DX = 0.0 ! ! R11 R(8,10) 1.3159 -DE/DX = -0.0001 ! ! R12 R(10,11) 1.0707 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0737 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,13) 115.2884 -DE/DX = 0.0 ! ! A2 A(2,1,14) 125.0796 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.6066 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1487 -DE/DX = 0.0 ! ! A5 A(1,2,4) 110.4162 -DE/DX = 0.0 ! ! A6 A(1,2,5) 113.3164 -DE/DX = 0.0 ! ! A7 A(3,2,4) 107.1147 -DE/DX = 0.0 ! ! A8 A(3,2,5) 107.3731 -DE/DX = 0.0 ! ! A9 A(4,2,5) 110.214 -DE/DX = 0.0 ! ! A10 A(2,5,6) 108.8728 -DE/DX = 0.0 ! ! A11 A(2,5,7) 108.5399 -DE/DX = 0.0 ! ! A12 A(2,5,8) 116.3391 -DE/DX = 0.0 ! ! A13 A(6,5,7) 106.0796 -DE/DX = 0.0 ! ! A14 A(6,5,8) 108.6539 -DE/DX = 0.0 ! ! A15 A(7,5,8) 107.8813 -DE/DX = 0.0 ! ! A16 A(5,8,9) 113.9861 -DE/DX = 0.0 ! ! A17 A(5,8,10) 127.1439 -DE/DX = 0.0 ! ! A18 A(9,8,10) 118.8643 -DE/DX = 0.0 ! ! A19 A(8,10,11) 122.6657 -DE/DX = 0.0 ! ! A20 A(8,10,12) 121.032 -DE/DX = 0.0 ! ! A21 A(11,10,12) 116.2941 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.7987 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.9137 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2876 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 76.067 -DE/DX = 0.0 ! ! D2 D(13,1,2,4) -167.0314 -DE/DX = 0.0 ! ! D3 D(13,1,2,5) -42.8439 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -102.0825 -DE/DX = 0.0 ! ! D5 D(14,1,2,4) 14.8191 -DE/DX = 0.0 ! ! D6 D(14,1,2,5) 139.0066 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 178.1702 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) -1.8037 -DE/DX = 0.0 ! ! D9 D(13,1,14,15) 0.0947 -DE/DX = 0.0 ! ! D10 D(13,1,14,16) -179.8793 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 52.878 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 167.926 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -70.2438 -DE/DX = 0.0 ! ! D14 D(3,2,5,6) -66.4786 -DE/DX = 0.0 ! ! D15 D(3,2,5,7) 48.5694 -DE/DX = 0.0 ! ! D16 D(3,2,5,8) 170.3995 -DE/DX = 0.0 ! ! D17 D(4,2,5,6) 177.1755 -DE/DX = 0.0 ! ! D18 D(4,2,5,7) -67.7765 -DE/DX = 0.0 ! ! D19 D(4,2,5,8) 54.0537 -DE/DX = 0.0 ! ! D20 D(2,5,8,9) 179.821 -DE/DX = 0.0 ! ! D21 D(2,5,8,10) -1.0691 -DE/DX = 0.0 ! ! D22 D(6,5,8,9) 56.5854 -DE/DX = 0.0 ! ! D23 D(6,5,8,10) -124.3047 -DE/DX = 0.0 ! ! D24 D(7,5,8,9) -58.0022 -DE/DX = 0.0 ! ! D25 D(7,5,8,10) 121.1077 -DE/DX = 0.0 ! ! D26 D(5,8,10,11) 2.0551 -DE/DX = 0.0 ! ! D27 D(5,8,10,12) -179.0229 -DE/DX = 0.0 ! ! D28 D(9,8,10,11) -178.8735 -DE/DX = 0.0 ! ! D29 D(9,8,10,12) 0.0485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412222 -0.198889 -0.409199 2 6 0 0.455810 -0.930318 0.505214 3 1 0 0.851518 -1.928119 0.681161 4 1 0 0.399661 -0.435067 1.467878 5 6 0 -0.957009 -1.093891 -0.093459 6 1 0 -0.871334 -1.546628 -1.079089 7 1 0 -1.511117 -1.803311 0.516736 8 6 0 -1.786744 0.166093 -0.210083 9 1 0 -2.763954 0.009089 -0.635129 10 6 0 -1.442968 1.380997 0.160584 11 1 0 -0.481646 1.609003 0.573336 12 1 0 -2.119205 2.206949 0.045522 13 1 0 1.367659 -0.486061 -1.446089 14 6 0 2.285974 0.706349 -0.022073 15 1 0 2.960962 1.172998 -0.713774 16 1 0 2.363741 1.019097 1.003539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511908 0.000000 3 H 2.119790 1.087727 0.000000 4 H 2.145805 1.084042 1.747084 0.000000 5 C 2.552249 1.543121 2.136994 2.170800 0.000000 6 H 2.734919 2.156656 2.492435 3.055820 1.088016 7 H 3.460844 2.151988 2.371636 2.535318 1.087498 8 C 3.225871 2.596693 3.484317 2.820871 1.513149 9 H 4.187451 3.542563 4.307788 3.824706 2.185183 10 C 3.312522 3.011030 4.060285 2.898686 2.534908 11 H 2.796530 2.707695 3.781558 2.398985 2.824220 12 H 4.297185 4.084661 5.131084 3.917656 3.502222 13 H 1.076845 2.199186 2.621283 3.070964 2.757380 14 C 1.316345 2.511217 3.081010 2.661008 3.709838 15 H 2.091276 3.490796 4.001565 3.729040 4.568815 16 H 2.093969 2.772859 3.328187 2.487532 4.086012 6 7 8 9 10 6 H 0.000000 7 H 1.738352 0.000000 8 C 2.127572 2.117260 0.000000 9 H 2.489853 2.486199 1.077151 0.000000 10 C 3.230254 3.204887 1.315890 2.064049 0.000000 11 H 3.583346 3.564674 2.097383 3.037934 1.070743 12 H 4.112331 4.083381 2.083496 2.389472 1.073654 13 H 2.504511 3.724940 3.450112 4.239464 3.737235 14 C 4.020172 4.583297 4.112695 5.134568 3.793880 15 H 4.713418 5.511085 4.879372 5.842562 4.494704 16 H 4.624499 4.818453 4.407609 5.477098 3.915683 11 12 13 14 15 11 H 0.000000 12 H 1.821463 0.000000 13 H 3.447796 4.651390 0.000000 14 C 2.971366 4.654243 2.071948 0.000000 15 H 3.701122 5.239626 2.413996 1.073229 0.000000 16 H 2.937566 4.735567 3.042755 1.075052 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412222 -0.198889 -0.409199 2 6 0 0.455810 -0.930318 0.505214 3 1 0 0.851518 -1.928119 0.681161 4 1 0 0.399661 -0.435067 1.467878 5 6 0 -0.957009 -1.093891 -0.093459 6 1 0 -0.871334 -1.546628 -1.079089 7 1 0 -1.511117 -1.803311 0.516736 8 6 0 -1.786744 0.166093 -0.210083 9 1 0 -2.763954 0.009089 -0.635129 10 6 0 -1.442968 1.380997 0.160584 11 1 0 -0.481646 1.609003 0.573336 12 1 0 -2.119205 2.206949 0.045522 13 1 0 1.367659 -0.486061 -1.446089 14 6 0 2.285974 0.706349 -0.022073 15 1 0 2.960962 1.172998 -0.713774 16 1 0 2.363741 1.019097 1.003539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6989938 2.3986854 1.8687267 1|1|UNPC-CHWS-LAP10|FOpt|RHF|3-21G|C6H10|CG507|14-Feb-2011|0||# opt hf /3-21g geom=connectivity||cis 2 opt||0,1|C,1.4122221,-0.1988887,-0.409 19896|C,0.45580988,-0.93031767,0.5052144|H,0.8515181,-1.92811911,0.681 16069|H,0.39966082,-0.43506677,1.46787775|C,-0.95700861,-1.09389054,-0 .09345878|H,-0.87133362,-1.54662764,-1.07908927|H,-1.51111712,-1.80331 101,0.51673611|C,-1.78674409,0.16609312,-0.21008292|H,-2.76395425,0.00 908879,-0.63512931|C,-1.44296772,1.38099662,0.16058447|H,-0.48164611,1 .60900273,0.57333574|H,-2.11920499,2.20694872,0.04552163|H,1.36765889, -0.48606121,-1.44608896|C,2.28597436,0.70634896,-0.02207295|H,2.960961 89,1.17299794,-0.71377447|H,2.363741,1.01909687,1.00353853||Version=IA 32W-G09RevB.01|State=1-A|HF=-231.6891602|RMSD=3.976e-009|RMSF=1.737e-0 05|Dipole=-0.0505505,-0.2044209,-0.011324|Quadrupole=-0.3274619,0.5690 594,-0.2415975,1.1075876,0.5222214,0.716437|PG=C01 [X(C6H10)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 15:26:50 2011.