Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22268/Gau-18997.inp -scrdir=/home/scan-user-1/run/22268/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 18998. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3283725.cx1/rwf -------------------------------- # 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; ---------------------------------- Title Card Required ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.31638 B2 1.50982 B3 1.55543 B4 1.50982 B5 1.31638 B6 1.07475 B7 1.07344 B8 1.07565 B9 1.08459 B10 1.08522 B11 1.08459 B12 1.08522 B13 1.07565 B14 1.07344 B15 1.07475 A1 124.42225 A2 112.39525 A3 112.39529 A4 124.42231 A5 121.84863 A6 121.87073 A7 119.53755 A8 109.44022 A9 109.86122 A10 108.77078 A11 108.30922 A12 116.03781 A13 121.87078 A14 121.84866 D1 109.38828 D2 63.60209 D3 109.38823 D4 1.01237 D5 -179.18593 D6 179.42442 D7 -11.57661 D8 -129.94036 D9 -175.04947 D10 -57.95891 D11 -70.05414 D12 -179.18569 D13 1.01253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 estimate D2E/DX2 ! ! R2 R(1,7) 1.0747 estimate D2E/DX2 ! ! R3 R(1,8) 1.0734 estimate D2E/DX2 ! ! R4 R(2,3) 1.5098 estimate D2E/DX2 ! ! R5 R(2,9) 1.0756 estimate D2E/DX2 ! ! R6 R(3,4) 1.5554 estimate D2E/DX2 ! ! R7 R(3,10) 1.0846 estimate D2E/DX2 ! ! R8 R(3,11) 1.0852 estimate D2E/DX2 ! ! R9 R(4,5) 1.5098 estimate D2E/DX2 ! ! R10 R(4,12) 1.0846 estimate D2E/DX2 ! ! R11 R(4,13) 1.0852 estimate D2E/DX2 ! ! R12 R(5,6) 1.3164 estimate D2E/DX2 ! ! R13 R(5,14) 1.0756 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8486 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8707 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.2804 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4222 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5375 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.0379 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.3952 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.4402 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.8612 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.7708 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.3092 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.9545 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3953 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.7708 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.3092 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4402 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.8612 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.9545 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.4223 estimate D2E/DX2 ! ! A20 A(4,5,14) 116.0378 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.5376 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8708 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8487 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2803 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 1.0124 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -179.5632 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.1859 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2385 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 109.3883 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -11.5766 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -129.9404 estimate D2E/DX2 ! ! D8 D(9,2,3,4) -70.0544 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 168.9807 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 50.617 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 63.6021 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -175.0495 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -57.9589 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -175.0495 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -53.701 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 63.3895 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -57.9589 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 63.3895 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -179.5199 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 109.3882 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -70.0541 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -11.5767 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 168.981 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -129.9404 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 50.6172 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.1857 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 1.0125 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.2384 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.5634 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.316381 3 6 0 1.245437 0.000000 2.169860 4 6 0 1.464404 1.356563 2.898667 5 6 0 0.360919 1.666210 3.881511 6 6 0 0.503013 1.647479 5.190065 7 1 0 0.912798 -0.016130 -0.567120 8 1 0 -0.911514 0.012952 -0.566779 9 1 0 -0.935802 0.009401 1.846669 10 1 0 2.109592 -0.205244 1.547414 11 1 0 1.179163 -0.782560 2.918798 12 1 0 2.414207 1.322682 3.421211 13 1 0 1.522133 2.140249 2.150200 14 1 0 -0.597118 1.906461 3.455522 15 1 0 -0.314203 1.862414 5.852052 16 1 0 1.444678 1.419146 5.655054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316381 0.000000 3 C 2.501881 1.509815 0.000000 4 C 3.519519 2.547228 1.555432 0.000000 5 C 4.239416 3.080002 2.547230 1.509816 0.000000 6 C 5.468453 4.239415 3.519519 2.501881 1.316380 7 H 1.074749 2.093093 2.757167 3.768320 4.788022 8 H 1.073435 2.092203 3.484508 4.411303 4.913210 9 H 2.070266 1.075649 2.205073 2.946614 2.926958 10 H 2.624308 2.132107 1.084586 2.163652 3.465286 11 H 3.243795 2.137888 1.085219 2.158150 2.755506 12 H 4.391192 3.465284 2.163652 1.084585 2.132107 13 H 3.394247 2.755505 2.158150 1.085219 2.137889 14 H 3.991462 2.926955 2.946613 2.205073 1.075649 15 H 6.149294 4.913209 4.411303 3.484510 2.092204 16 H 6.006722 4.788022 3.768322 2.757168 2.093092 6 7 8 9 10 6 C 0.000000 7 H 6.006721 0.000000 8 H 6.149294 1.824544 0.000000 9 H 3.991464 3.040453 2.413572 0.000000 10 H 4.391193 2.437076 3.693847 3.067581 0.000000 11 H 3.394248 3.579105 4.141620 2.499948 1.754903 12 H 2.624310 4.466926 5.355359 3.927652 2.436896 13 H 3.243795 3.522086 4.222558 3.267122 2.491946 14 H 2.070265 4.707213 4.456806 2.510369 3.927651 15 H 1.073436 6.800017 6.706614 4.456807 5.355361 16 H 1.074749 6.407681 6.800017 4.707214 4.466929 11 12 13 14 15 11 H 0.000000 12 H 2.491946 0.000000 13 H 3.041576 1.754902 0.000000 14 H 3.267120 3.067581 2.499949 0.000000 15 H 4.222559 3.693849 4.141622 2.413573 0.000000 16 H 3.522088 2.437078 3.579105 3.040452 1.824543 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 2.727101 -0.366670 -0.197270 2 6 0 1.510456 -0.438439 0.300206 3 6 0 0.597725 0.747948 0.497562 4 6 0 -0.597724 0.747949 -0.497561 5 6 0 -1.510457 -0.438438 -0.300207 6 6 0 -2.727101 -0.366670 0.197269 7 1 0 3.166380 0.569977 -0.488495 8 1 0 3.336855 -1.239811 -0.331763 9 1 0 1.109988 -1.394973 0.586017 10 1 0 1.162691 1.664136 0.364373 11 1 0 0.200602 0.743631 1.507500 12 1 0 -1.162689 1.664137 -0.364371 13 1 0 -0.200601 0.743633 -1.507499 14 1 0 -1.109987 -1.394972 -0.586016 15 1 0 -3.336855 -1.239812 0.331764 16 1 0 -3.166381 0.569976 0.488494 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9305232 1.6567436 1.5530146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 216.4717951975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687320. SCF Done: E(RHF) = -231.691530288 A.U. after 11 cycles Convg = 0.4611D-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 -- -11.17194 -11.17193 -11.16802 -11.16785 -11.15785 Alpha occ. eigenvalues -- -11.15784 -1.09950 -1.05165 -0.97616 -0.86655 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65880 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56498 -0.55841 -0.53463 -0.50900 -0.47435 Alpha occ. eigenvalues -- -0.45905 -0.37323 -0.35203 Alpha virt. eigenvalues -- 0.18514 0.18928 0.28329 0.29461 0.31107 Alpha virt. eigenvalues -- 0.31999 0.33535 0.34626 0.36235 0.37540 Alpha virt. eigenvalues -- 0.38046 0.39769 0.45087 0.49781 0.52818 Alpha virt. eigenvalues -- 0.58404 0.61657 0.85089 0.89111 0.94302 Alpha virt. eigenvalues -- 0.94644 0.98751 1.01038 1.02237 1.03411 Alpha virt. eigenvalues -- 1.09215 1.09382 1.11381 1.11964 1.13218 Alpha virt. eigenvalues -- 1.19804 1.20952 1.28282 1.30805 1.33162 Alpha virt. eigenvalues -- 1.34870 1.37785 1.39421 1.41409 1.43198 Alpha virt. eigenvalues -- 1.43669 1.45674 1.63143 1.64854 1.67821 Alpha virt. eigenvalues -- 1.72746 1.76910 1.99125 2.09008 2.35743 Alpha virt. eigenvalues -- 2.49763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196589 0.541299 -0.081067 0.000616 0.000114 0.000000 2 C 0.541299 5.292939 0.269564 -0.089655 0.000217 0.000114 3 C -0.081067 0.269564 5.452787 0.249769 -0.089654 0.000616 4 C 0.000616 -0.089655 0.249769 5.452787 0.269564 -0.081066 5 C 0.000114 0.000217 -0.089654 0.269564 5.292938 0.541299 6 C 0.000000 0.000114 0.000616 -0.081066 0.541299 5.196589 7 H 0.399748 -0.054872 -0.001879 0.000052 0.000000 0.000000 8 H 0.396482 -0.051302 0.002589 -0.000067 0.000002 0.000000 9 H -0.041778 0.398323 -0.038320 -0.000600 0.001728 0.000110 10 H 0.001127 -0.050758 0.391606 -0.039383 0.003774 -0.000035 11 H 0.001480 -0.046045 0.382231 -0.048008 -0.000131 0.001359 12 H -0.000035 0.003774 -0.039383 0.391606 -0.050758 0.001128 13 H 0.001359 -0.000131 -0.048008 0.382231 -0.046045 0.001480 14 H 0.000110 0.001728 -0.000600 -0.038320 0.398323 -0.041778 15 H 0.000000 0.000002 -0.000067 0.002589 -0.051302 0.396482 16 H 0.000000 0.000000 0.000052 -0.001879 -0.054872 0.399748 7 8 9 10 11 12 1 C 0.399748 0.396482 -0.041778 0.001127 0.001480 -0.000035 2 C -0.054872 -0.051302 0.398323 -0.050758 -0.046045 0.003774 3 C -0.001879 0.002589 -0.038320 0.391606 0.382231 -0.039383 4 C 0.000052 -0.000067 -0.000600 -0.039383 -0.048008 0.391606 5 C 0.000000 0.000002 0.001728 0.003774 -0.000131 -0.050758 6 C 0.000000 0.000000 0.000110 -0.000035 0.001359 0.001128 7 H 0.469892 -0.021696 0.002280 0.002310 0.000056 -0.000002 8 H -0.021696 0.466164 -0.001997 0.000060 -0.000060 0.000001 9 H 0.002280 -0.001997 0.454036 0.002161 -0.000705 -0.000032 10 H 0.002310 0.000060 0.002161 0.496417 -0.022051 -0.002233 11 H 0.000056 -0.000060 -0.000705 -0.022051 0.503050 -0.000595 12 H -0.000002 0.000001 -0.000032 -0.002233 -0.000595 0.496417 13 H 0.000085 -0.000012 0.000241 -0.000595 0.003399 -0.022051 14 H 0.000000 -0.000002 0.000274 -0.000032 0.000241 0.002161 15 H 0.000000 0.000000 -0.000002 0.000001 -0.000012 0.000060 16 H 0.000000 0.000000 0.000000 -0.000002 0.000085 0.002310 13 14 15 16 1 C 0.001359 0.000110 0.000000 0.000000 2 C -0.000131 0.001728 0.000002 0.000000 3 C -0.048008 -0.000600 -0.000067 0.000052 4 C 0.382231 -0.038320 0.002589 -0.001879 5 C -0.046045 0.398323 -0.051302 -0.054872 6 C 0.001480 -0.041778 0.396482 0.399748 7 H 0.000085 0.000000 0.000000 0.000000 8 H -0.000012 -0.000002 0.000000 0.000000 9 H 0.000241 0.000274 -0.000002 0.000000 10 H -0.000595 -0.000032 0.000001 -0.000002 11 H 0.003399 0.000241 -0.000012 0.000085 12 H -0.022051 0.002161 0.000060 0.002310 13 H 0.503050 -0.000705 -0.000060 0.000056 14 H -0.000705 0.454036 -0.001997 0.002280 15 H -0.000060 -0.001997 0.466164 -0.021696 16 H 0.000056 0.002280 -0.021696 0.469892 Mulliken atomic charges: 1 1 C -0.416045 2 C -0.215199 3 C -0.450237 4 C -0.450237 5 C -0.215199 6 C -0.416045 7 H 0.204025 8 H 0.209838 9 H 0.224281 10 H 0.217632 11 H 0.225705 12 H 0.217632 13 H 0.225705 14 H 0.224281 15 H 0.209838 16 H 0.204025 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002182 2 C 0.009082 3 C -0.006901 4 C -0.006900 5 C 0.009082 6 C -0.002182 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.7439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1280 Z= 0.0000 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8419 YY= -36.5672 ZZ= -41.5208 XY= 0.0000 XZ= -2.1828 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1347 YY= 2.4094 ZZ= -2.5442 XY= 0.0000 XZ= -2.1828 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6830 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4925 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2939 YYZ= 0.0000 XYZ= -0.7512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.2522 YYYY= -147.3612 ZZZZ= -92.3981 XXXY= 0.0000 XXXZ= -35.2574 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2451 ZZZY= 0.0000 XXYY= -156.3450 XXZZ= -180.3578 YYZZ= -42.7124 XXYZ= 0.0000 YYXZ= -1.9412 ZZXY= 0.0000 N-N= 2.164717951975D+02 E-N=-9.711309839783D+02 KE= 2.312819330620D+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 -0.000024114 0.000026364 -0.000042970 2 6 -0.000002687 0.000049374 0.000020701 3 6 -0.000002218 0.000038258 0.000048696 4 6 -0.000017449 -0.000035360 -0.000047280 5 6 -0.000017853 -0.000047270 -0.000021388 6 6 -0.000025879 -0.000019693 0.000047349 7 1 0.000021072 -0.000009621 -0.000010657 8 1 -0.000001643 -0.000018659 0.000005980 9 1 -0.000022198 -0.000008363 0.000009711 10 1 0.000030768 -0.000005217 0.000006291 11 1 0.000014029 0.000007719 0.000009646 12 1 0.000030465 -0.000002799 -0.000009480 13 1 0.000010411 -0.000010950 -0.000011007 14 1 -0.000020067 0.000014090 -0.000007265 15 1 0.000003138 0.000018505 -0.000006615 16 1 0.000024225 0.000003623 0.000008288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049374 RMS 0.000023313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093683 RMS 0.000020254 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. Eigenvalues --- 0.00230 0.00636 0.00636 0.01700 0.01700 Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09235 0.09235 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21992 0.21992 Eigenvalues --- 0.22000 0.22000 0.27194 0.31369 0.31369 Eigenvalues --- 0.35371 0.35371 0.35446 0.35446 0.36525 Eigenvalues --- 0.36525 0.36636 0.36636 0.36799 0.36799 Eigenvalues --- 0.62842 0.628421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.95222765D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067145 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48760 0.00005 0.00000 0.00008 0.00008 2.48767 R2 2.03098 0.00002 0.00000 0.00006 0.00006 2.03105 R3 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R4 2.85314 0.00003 0.00000 0.00011 0.00011 2.85325 R5 2.03268 0.00002 0.00000 0.00007 0.00007 2.03275 R6 2.93934 -0.00009 0.00000 -0.00034 -0.00034 2.93900 R7 2.04957 0.00002 0.00000 0.00006 0.00006 2.04963 R8 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R9 2.85314 0.00003 0.00000 0.00011 0.00011 2.85325 R10 2.04957 0.00002 0.00000 0.00006 0.00006 2.04963 R11 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R12 2.48760 0.00005 0.00000 0.00008 0.00008 2.48767 R13 2.03268 0.00002 0.00000 0.00007 0.00007 2.03275 R14 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R15 2.03098 0.00002 0.00000 0.00007 0.00007 2.03105 A1 2.12666 0.00000 0.00000 0.00001 0.00001 2.12667 A2 2.12705 -0.00001 0.00000 -0.00004 -0.00004 2.12700 A3 2.02948 0.00001 0.00000 0.00003 0.00003 2.02951 A4 2.17158 0.00001 0.00000 0.00005 0.00005 2.17163 A5 2.08632 -0.00001 0.00000 -0.00004 -0.00004 2.08628 A6 2.02524 0.00000 0.00000 -0.00001 -0.00001 2.02524 A7 1.96167 -0.00004 0.00000 -0.00017 -0.00017 1.96150 A8 1.91009 0.00002 0.00000 0.00020 0.00020 1.91029 A9 1.91744 0.00002 0.00000 0.00018 0.00018 1.91762 A10 1.89841 0.00000 0.00000 -0.00004 -0.00004 1.89837 A11 1.89035 0.00000 0.00000 -0.00011 -0.00011 1.89024 A12 1.88416 -0.00001 0.00000 -0.00006 -0.00006 1.88410 A13 1.96167 -0.00004 0.00000 -0.00017 -0.00017 1.96150 A14 1.89841 0.00000 0.00000 -0.00004 -0.00004 1.89837 A15 1.89035 0.00000 0.00000 -0.00011 -0.00011 1.89024 A16 1.91009 0.00002 0.00000 0.00020 0.00020 1.91029 A17 1.91744 0.00002 0.00000 0.00018 0.00018 1.91762 A18 1.88416 -0.00001 0.00000 -0.00006 -0.00006 1.88410 A19 2.17158 0.00001 0.00000 0.00005 0.00005 2.17163 A20 2.02524 0.00000 0.00000 -0.00001 -0.00001 2.02523 A21 2.08632 -0.00001 0.00000 -0.00004 -0.00004 2.08628 A22 2.12705 -0.00001 0.00000 -0.00004 -0.00004 2.12700 A23 2.12666 0.00000 0.00000 0.00001 0.00001 2.12667 A24 2.02947 0.00001 0.00000 0.00003 0.00003 2.02951 D1 0.01767 0.00000 0.00000 -0.00006 -0.00006 0.01761 D2 -3.13397 0.00001 0.00000 0.00056 0.00056 -3.13341 D3 -3.12738 -0.00002 0.00000 -0.00081 -0.00081 -3.12820 D4 0.00416 -0.00001 0.00000 -0.00020 -0.00020 0.00397 D5 1.90919 0.00001 0.00000 0.00043 0.00043 1.90962 D6 -0.20205 0.00001 0.00000 0.00045 0.00045 -0.20160 D7 -2.26789 0.00000 0.00000 0.00030 0.00030 -2.26759 D8 -1.22268 0.00000 0.00000 -0.00016 -0.00016 -1.22284 D9 2.94927 0.00000 0.00000 -0.00014 -0.00014 2.94913 D10 0.88343 -0.00001 0.00000 -0.00029 -0.00029 0.88314 D11 1.11007 0.00000 0.00000 0.00093 0.00093 1.11100 D12 -3.05519 0.00001 0.00000 0.00105 0.00105 -3.05414 D13 -1.01157 0.00000 0.00000 0.00090 0.00090 -1.01068 D14 -3.05519 0.00001 0.00000 0.00105 0.00105 -3.05414 D15 -0.93726 0.00001 0.00000 0.00117 0.00117 -0.93609 D16 1.10636 0.00000 0.00000 0.00101 0.00101 1.10737 D17 -1.01157 0.00000 0.00000 0.00089 0.00089 -1.01068 D18 1.10636 0.00000 0.00000 0.00101 0.00101 1.10737 D19 -3.13321 -0.00001 0.00000 0.00086 0.00086 -3.13235 D20 1.90918 0.00001 0.00000 0.00044 0.00044 1.90962 D21 -1.22268 0.00000 0.00000 -0.00017 -0.00017 -1.22284 D22 -0.20205 0.00001 0.00000 0.00046 0.00046 -0.20160 D23 2.94927 0.00000 0.00000 -0.00015 -0.00015 2.94913 D24 -2.26789 0.00000 0.00000 0.00030 0.00030 -2.26759 D25 0.88344 -0.00001 0.00000 -0.00030 -0.00030 0.88314 D26 -3.12738 -0.00002 0.00000 -0.00082 -0.00082 -3.12820 D27 0.01767 0.00000 0.00000 -0.00006 -0.00006 0.01761 D28 0.00416 -0.00001 0.00000 -0.00020 -0.00020 0.00397 D29 -3.13397 0.00001 0.00000 0.00056 0.00056 -3.13341 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-9.761385D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5098 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0756 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5554 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0846 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0852 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5098 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0846 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0852 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0756 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8486 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8707 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2804 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4222 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5375 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.0379 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.3952 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.4402 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8612 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.7708 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.3092 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.9545 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3953 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.7708 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.3092 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.4402 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.8612 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.9545 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.4223 -DE/DX = 0.0 ! ! A20 A(4,5,14) 116.0378 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.5376 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8708 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8487 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2803 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 1.0124 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -179.5632 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1859 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2385 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 109.3883 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -11.5766 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -129.9404 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -70.0544 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 168.9807 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 50.617 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 63.6021 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -175.0495 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -57.9589 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -175.0495 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -53.701 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 63.3895 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -57.9589 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 63.3895 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -179.5199 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 109.3882 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -70.0541 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -11.5767 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 168.981 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -129.9404 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 50.6172 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.1857 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.0125 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.2384 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.5634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.316381 3 6 0 1.245437 0.000000 2.169860 4 6 0 1.464404 1.356563 2.898667 5 6 0 0.360919 1.666210 3.881511 6 6 0 0.503013 1.647479 5.190065 7 1 0 0.912798 -0.016130 -0.567120 8 1 0 -0.911514 0.012952 -0.566779 9 1 0 -0.935802 0.009401 1.846669 10 1 0 2.109592 -0.205244 1.547414 11 1 0 1.179163 -0.782560 2.918798 12 1 0 2.414207 1.322682 3.421211 13 1 0 1.522133 2.140249 2.150200 14 1 0 -0.597118 1.906461 3.455522 15 1 0 -0.314203 1.862414 5.852052 16 1 0 1.444678 1.419146 5.655054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316381 0.000000 3 C 2.501881 1.509815 0.000000 4 C 3.519519 2.547228 1.555432 0.000000 5 C 4.239416 3.080002 2.547230 1.509816 0.000000 6 C 5.468453 4.239415 3.519519 2.501881 1.316380 7 H 1.074749 2.093093 2.757167 3.768320 4.788022 8 H 1.073435 2.092203 3.484508 4.411303 4.913210 9 H 2.070266 1.075649 2.205073 2.946614 2.926958 10 H 2.624308 2.132107 1.084586 2.163652 3.465286 11 H 3.243795 2.137888 1.085219 2.158150 2.755506 12 H 4.391192 3.465284 2.163652 1.084585 2.132107 13 H 3.394247 2.755505 2.158150 1.085219 2.137889 14 H 3.991462 2.926955 2.946613 2.205073 1.075649 15 H 6.149294 4.913209 4.411303 3.484510 2.092204 16 H 6.006722 4.788022 3.768322 2.757168 2.093092 6 7 8 9 10 6 C 0.000000 7 H 6.006721 0.000000 8 H 6.149294 1.824544 0.000000 9 H 3.991464 3.040453 2.413572 0.000000 10 H 4.391193 2.437076 3.693847 3.067581 0.000000 11 H 3.394248 3.579105 4.141620 2.499948 1.754903 12 H 2.624310 4.466926 5.355359 3.927652 2.436896 13 H 3.243795 3.522086 4.222558 3.267122 2.491946 14 H 2.070265 4.707213 4.456806 2.510369 3.927651 15 H 1.073436 6.800017 6.706614 4.456807 5.355361 16 H 1.074749 6.407681 6.800017 4.707214 4.466929 11 12 13 14 15 11 H 0.000000 12 H 2.491946 0.000000 13 H 3.041576 1.754902 0.000000 14 H 3.267120 3.067581 2.499949 0.000000 15 H 4.222559 3.693849 4.141622 2.413573 0.000000 16 H 3.522088 2.437078 3.579105 3.040452 1.824543 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 2.727101 -0.366670 -0.197270 2 6 0 1.510456 -0.438439 0.300206 3 6 0 0.597725 0.747948 0.497562 4 6 0 -0.597724 0.747949 -0.497561 5 6 0 -1.510457 -0.438438 -0.300207 6 6 0 -2.727101 -0.366670 0.197269 7 1 0 3.166380 0.569977 -0.488495 8 1 0 3.336855 -1.239811 -0.331763 9 1 0 1.109988 -1.394973 0.586017 10 1 0 1.162691 1.664136 0.364373 11 1 0 0.200602 0.743631 1.507500 12 1 0 -1.162689 1.664137 -0.364371 13 1 0 -0.200601 0.743633 -1.507499 14 1 0 -1.109987 -1.394972 -0.586016 15 1 0 -3.336855 -1.239812 0.331764 16 1 0 -3.166381 0.569976 0.488494 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9305232 1.6567436 1.5530146 B after Tr= 1.161219 1.466217 4.866124 Rot= 0.535704 -0.404070 -0.384410 0.634016 Ang= 115.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.31638073 B2=1.50981502 B3=1.5554318 B4=1.50981596 B5=1.31637975 B6=1.07474911 B7=1.07343538 B8=1.07564857 B9=1.08458579 B10=1.08521891 B11=1.08458539 B12=1.0852189 B13=1.07564878 B14=1.07343644 B15=1.07474864 A1=124.42224544 A2=112.39524836 A3=112.39528653 A4=124.42230982 A5=121.84862931 A6=121.87073384 A7=119.53754561 A8=109.44022034 A9=109.8612215 A10=108.77078218 A11=108.3092239 A12=116.03781141 A13=121.87078167 A14=121.84866008 D1=109.38827682 D2=63.60209214 D3=109.38822886 D4=1.01236778 D5=-179.18592907 D6=179.424422 D7=-11.57661267 D8=-129.94035838 D9=-175.04946808 D10=-57.9589077 D11=-70.05413868 D12=-179.18568556 D13=1.01253049 1\1\GINC-CX1-7-36-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\17-Dec-2009\0\\# opt hf/3-21g geom=connectivity\\hexadiene structure 2 optimization\\0, 1\C,0.,0.,0.\C,0.,0.,1.31638073\C,1.2454374782,0.,2.1698600107\C,1.464 4043819,1.356562676,2.8986667653\C,0.360918807,1.6662104599,3.88151063 34\C,0.5030129088,1.6474786217,5.190064809\H,0.9127978999,-0.016130042 6,-0.5671203269\H,-0.9115138575,0.0129518592,-0.5667788387\H,-0.935802 3448,0.0094011351,1.8466687992\H,2.1095918617,-0.2052440326,1.54741449 15\H,1.1791629027,-0.7825597347,2.9187979419\H,2.4142071937,1.32268174 27,3.4212107053\H,1.5221327338,2.1402490063,2.1501995088\H,-0.59711755 61,1.9064606693,3.4555218284\H,-0.3142032207,1.8624135274,5.8520516479 \H,1.4446782214,1.4191457187,5.6550542321\\Version=EM64L-G09RevA.02\St ate=1-A\HF=-231.6915303\RMSD=4.611e-09\RMSF=2.331e-05\Dipole=0.0498482 ,-0.0065733,-0.0027453\Quadrupole=1.7049522,-2.6593582,0.954406,-0.611 4696,-0.1053622,-0.4495855\PG=C01 [X(C6H10)]\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 55.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 22:19:09 2009.