Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22325/Gau-13811.inp -scrdir=/home/scan-user-1/run/22325/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 13812. 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 19-Dec-2009 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=14000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3292278.cx1/rwf --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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; ---------------------- chair optimisation RCE ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 H 4 B6 1 A5 3 D4 0 C 1 B7 4 A6 5 D5 0 H 8 B8 1 A7 4 D6 0 H 8 B9 1 A8 4 D7 0 C 8 B10 1 A9 4 D8 0 H 11 B11 8 A10 1 D9 0 H 11 B12 8 A11 1 D10 0 H 11 B13 8 A12 1 D11 0 C 11 B14 8 A13 1 D12 0 C 4 B15 1 A14 8 D13 0 Variables: B1 1.07425 B2 1.07301 B3 1.38133 B4 1.07604 B5 2.13236 B6 2.12876 B7 2.2 B8 1.07424 B9 1.07288 B10 1.38135 B11 1.07599 B12 2.13243 B13 2.12851 B14 1.38126 B15 1.38128 A1 114.98626 A2 119.78597 A3 118.09811 A4 147.83806 A5 98.55274 A6 99.61392 A7 99.18962 A8 93.83785 A9 99.66655 A10 118.1026 A11 147.80979 A12 98.52697 A13 121.96382 A14 121.98724 D1 154.52798 D2 -167.62667 D3 29.08377 D4 16.06622 D5 92.11561 D6 177.7988 D7 -66.09694 D8 54.98751 D9 92.19944 D10 -71.0749 D11 -84.11218 D12 -72.12136 D13 -72.20688 The following ModRedundant input section has been read: B 1 8 2.2000 F B 15 16 2.2000 F Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,8) 2.2 Frozen ! ! R5 R(1,9) 2.5979 estimate D2E/DX2 ! ! R6 R(1,10) 2.5114 estimate D2E/DX2 ! ! R7 R(1,11) 2.7872 estimate D2E/DX2 ! ! R8 R(2,8) 2.5971 estimate D2E/DX2 ! ! R9 R(3,8) 2.5138 estimate D2E/DX2 ! ! R10 R(3,11) 2.8465 estimate D2E/DX2 ! ! R11 R(4,5) 1.076 estimate D2E/DX2 ! ! R12 R(4,8) 2.7862 estimate D2E/DX2 ! ! R13 R(4,10) 2.8429 estimate D2E/DX2 ! ! R14 R(4,14) 2.8429 estimate D2E/DX2 ! ! R15 R(4,15) 2.7861 estimate D2E/DX2 ! ! R16 R(4,16) 1.3813 estimate D2E/DX2 ! ! R17 R(6,15) 2.5976 estimate D2E/DX2 ! ! R18 R(6,16) 1.0743 estimate D2E/DX2 ! ! R19 R(7,11) 2.8456 estimate D2E/DX2 ! ! R20 R(7,15) 2.5131 estimate D2E/DX2 ! ! R21 R(7,16) 1.073 estimate D2E/DX2 ! ! R22 R(8,9) 1.0742 estimate D2E/DX2 ! ! R23 R(8,10) 1.0729 estimate D2E/DX2 ! ! R24 R(8,11) 1.3813 estimate D2E/DX2 ! ! R25 R(11,12) 1.076 estimate D2E/DX2 ! ! R26 R(11,15) 1.3813 estimate D2E/DX2 ! ! R27 R(11,16) 2.7872 estimate D2E/DX2 ! ! R28 R(13,15) 1.0742 estimate D2E/DX2 ! ! R29 R(13,16) 2.5978 estimate D2E/DX2 ! ! R30 R(14,15) 1.0729 estimate D2E/DX2 ! ! R31 R(14,16) 2.5116 estimate D2E/DX2 ! ! R32 R(15,16) 2.2 Frozen ! ! A1 A(2,1,3) 114.9863 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0239 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.786 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.0981 estimate D2E/DX2 ! ! A5 A(1,4,16) 121.9872 estimate D2E/DX2 ! ! A6 A(5,4,16) 118.0911 estimate D2E/DX2 ! ! A7 A(9,8,10) 115.0049 estimate D2E/DX2 ! ! A8 A(9,8,11) 120.0336 estimate D2E/DX2 ! ! A9 A(10,8,11) 119.7746 estimate D2E/DX2 ! ! A10 A(8,11,12) 118.1026 estimate D2E/DX2 ! ! A11 A(8,11,15) 121.9638 estimate D2E/DX2 ! ! A12 A(12,11,15) 118.1089 estimate D2E/DX2 ! ! A13 A(11,15,13) 120.0363 estimate D2E/DX2 ! ! A14 A(11,15,14) 119.7678 estimate D2E/DX2 ! ! A15 A(13,15,14) 115.0031 estimate D2E/DX2 ! ! A16 A(4,16,6) 120.0253 estimate D2E/DX2 ! ! A17 A(4,16,7) 119.7827 estimate D2E/DX2 ! ! A18 A(6,16,7) 114.9974 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -14.3853 estimate D2E/DX2 ! ! D2 D(2,1,4,16) -178.7078 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -167.6267 estimate D2E/DX2 ! ! D4 D(3,1,4,16) 28.0508 estimate D2E/DX2 ! ! D5 D(1,4,16,6) 178.7394 estimate D2E/DX2 ! ! D6 D(1,4,16,7) -27.9942 estimate D2E/DX2 ! ! D7 D(5,4,16,6) 14.4158 estimate D2E/DX2 ! ! D8 D(5,4,16,7) 167.6822 estimate D2E/DX2 ! ! D9 D(9,8,11,12) -14.3954 estimate D2E/DX2 ! ! D10 D(9,8,11,15) -178.7162 estimate D2E/DX2 ! ! D11 D(10,8,11,12) -167.6827 estimate D2E/DX2 ! ! D12 D(10,8,11,15) 27.9965 estimate D2E/DX2 ! ! D13 D(8,11,15,13) 178.7216 estimate D2E/DX2 ! ! D14 D(8,11,15,14) -28.0059 estimate D2E/DX2 ! ! D15 D(12,11,15,13) 14.4018 estimate D2E/DX2 ! ! D16 D(12,11,15,14) 167.6742 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 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 1 0 0.000000 0.000000 1.074252 3 1 0 0.972587 0.000000 -0.453241 4 6 0 -1.079140 0.515586 -0.691166 5 1 0 -1.991841 0.690293 -0.148666 6 1 0 -1.997179 0.903166 -2.576353 7 1 0 -0.224195 0.539974 -2.640545 8 6 0 -0.331394 -2.146619 -0.349581 9 1 0 0.532058 -2.538019 0.155637 10 1 0 -1.240439 -2.172579 0.219655 11 6 0 -0.385983 -2.151128 -1.729844 12 1 0 0.526181 -2.327586 -2.272588 13 1 0 -1.465710 -1.635312 -3.494891 14 1 0 -2.436680 -1.632190 -1.966289 15 6 0 -1.464731 -1.634459 -2.420658 16 6 0 -1.133363 0.512213 -2.071380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073011 1.810845 0.000000 4 C 1.381333 2.132386 2.128854 0.000000 5 H 2.113300 2.437101 3.058938 1.076036 0.000000 6 H 3.382606 4.258092 3.760694 2.132357 2.437008 7 H 2.704498 3.760525 2.551109 2.128756 3.058860 8 C 2.200000 2.597132 2.513779 2.786241 3.293254 9 H 2.597855 2.751087 2.646949 3.554931 4.109096 10 H 2.511381 2.643695 3.173384 2.842858 2.982667 11 C 2.787238 3.555178 2.846538 2.944603 3.626649 12 H 3.295327 4.110457 2.987802 3.627889 4.467558 13 H 4.127568 5.069479 4.227431 3.554810 4.108829 14 H 3.530969 4.224493 4.071420 2.842850 2.982543 15 C 3.267488 4.126898 3.533087 2.786130 3.293064 16 C 2.416090 3.382584 2.704767 1.381284 2.113180 6 7 8 9 10 6 H 0.000000 7 H 1.810939 0.000000 8 C 4.127292 3.532391 0.000000 9 H 5.069769 4.226653 1.074239 0.000000 10 H 4.224988 4.070803 1.072877 1.810908 0.000000 11 C 3.555453 2.845626 1.381349 2.132492 2.128638 12 H 4.110642 2.986864 2.113324 2.437333 3.058798 13 H 2.751372 2.646344 3.382466 4.258205 3.759954 14 H 2.644498 3.173012 2.703813 3.759854 2.549777 15 C 2.597554 2.513054 2.415806 3.382437 2.703911 16 C 1.074253 1.072989 3.267588 4.127608 3.531064 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 2.132433 2.437395 0.000000 14 H 2.128511 3.058748 1.810916 0.000000 15 C 1.381256 2.113310 1.074234 1.072912 0.000000 16 C 2.787223 3.295304 2.597826 2.511601 2.200000 16 16 C 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 1.070352 1.208147 0.253747 2 1 0 1.357609 2.129153 -0.218745 3 1 0 0.896481 1.275809 1.310413 4 6 0 1.440002 0.000101 -0.304880 5 1 0 1.802577 0.000039 -1.317990 6 1 0 1.358493 -2.128939 -0.218330 7 1 0 0.895894 -1.275300 1.310330 8 6 0 -1.070359 1.207822 -0.253557 9 1 0 -1.358576 2.128953 0.218076 10 1 0 -0.893887 1.274917 -1.309692 11 6 0 -1.440827 -0.000193 0.304635 12 1 0 -1.805122 -0.000222 1.317078 13 1 0 -1.358083 -2.129252 0.217859 14 1 0 -0.893741 -1.274860 -1.309825 15 6 0 -1.070062 -1.207984 -0.253615 16 6 0 1.070620 -1.207943 0.253808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618244 3.6638070 2.3300537 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 227.7204796141 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=4687468. SCF Done: E(RHF) = -231.615184997 A.U. after 11 cycles Convg = 0.3317D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15292 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65312 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52959 -0.51244 -0.50423 -0.49619 Alpha occ. eigenvalues -- -0.47971 -0.30274 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16893 0.28178 0.28801 0.31313 Alpha virt. eigenvalues -- 0.31971 0.32724 0.32983 0.37698 0.38177 Alpha virt. eigenvalues -- 0.38740 0.38750 0.41749 0.53950 0.53999 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87531 0.88084 0.88583 Alpha virt. eigenvalues -- 0.93206 0.98205 0.99652 1.06222 1.07158 Alpha virt. eigenvalues -- 1.07217 1.08351 1.11642 1.13245 1.18318 Alpha virt. eigenvalues -- 1.24299 1.30018 1.30330 1.31629 1.33879 Alpha virt. eigenvalues -- 1.34740 1.38109 1.40392 1.41091 1.43296 Alpha virt. eigenvalues -- 1.46199 1.51038 1.60786 1.64800 1.65627 Alpha virt. eigenvalues -- 1.75804 1.86359 1.97253 2.23369 2.26211 Alpha virt. eigenvalues -- 2.66225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304140 0.389693 0.397078 0.441284 -0.040904 0.003065 2 H 0.389693 0.471040 -0.023637 -0.046140 -0.002142 -0.000058 3 H 0.397078 -0.023637 0.469676 -0.051613 0.002194 -0.000016 4 C 0.441284 -0.046140 -0.051613 5.272828 0.405899 -0.046137 5 H -0.040904 -0.002142 0.002194 0.405899 0.464247 -0.002140 6 H 0.003065 -0.000058 -0.000016 -0.046137 -0.002140 0.470994 7 H 0.000588 -0.000016 0.001809 -0.051628 0.002195 -0.023620 8 C 0.096426 -0.006591 -0.011803 -0.036344 0.000134 0.000124 9 H -0.006562 -0.000047 -0.000245 0.000513 -0.000007 0.000000 10 H -0.011909 -0.000247 0.000523 -0.003764 0.000267 -0.000005 11 C -0.036223 0.000513 -0.003723 -0.038455 0.000026 0.000512 12 H 0.000132 -0.000007 0.000263 0.000025 0.000003 -0.000007 13 H 0.000123 0.000000 -0.000005 0.000513 -0.000007 -0.000047 14 H 0.000323 -0.000005 0.000002 -0.003767 0.000268 -0.000247 15 C -0.016860 0.000124 0.000321 -0.036352 0.000130 -0.006582 16 C -0.105985 0.003066 0.000581 0.441301 -0.040927 0.389706 7 8 9 10 11 12 1 C 0.000588 0.096426 -0.006562 -0.011909 -0.036223 0.000132 2 H -0.000016 -0.006591 -0.000047 -0.000247 0.000513 -0.000007 3 H 0.001809 -0.011803 -0.000245 0.000523 -0.003723 0.000263 4 C -0.051628 -0.036344 0.000513 -0.003764 -0.038455 0.000025 5 H 0.002195 0.000134 -0.000007 0.000267 0.000026 0.000003 6 H -0.023620 0.000124 0.000000 -0.000005 0.000512 -0.000007 7 H 0.469660 0.000323 -0.000005 0.000002 -0.003729 0.000264 8 C 0.000323 5.304074 0.389713 0.397119 0.441273 -0.040888 9 H -0.000005 0.389713 0.470918 -0.023615 -0.046103 -0.002138 10 H 0.000002 0.397119 -0.023615 0.469696 -0.051655 0.002194 11 C -0.003729 0.441273 -0.046103 -0.051655 5.272671 0.405896 12 H 0.000264 -0.040888 -0.002138 0.002194 0.405896 0.464169 13 H -0.000245 0.003066 -0.000058 -0.000016 -0.046108 -0.002139 14 H 0.000524 0.000589 -0.000016 0.001812 -0.051675 0.002194 15 C -0.011832 -0.106036 0.003065 0.000593 0.441303 -0.040885 16 C 0.397085 -0.016848 0.000123 0.000323 -0.036228 0.000132 13 14 15 16 1 C 0.000123 0.000323 -0.016860 -0.105985 2 H 0.000000 -0.000005 0.000124 0.003066 3 H -0.000005 0.000002 0.000321 0.000581 4 C 0.000513 -0.003767 -0.036352 0.441301 5 H -0.000007 0.000268 0.000130 -0.040927 6 H -0.000047 -0.000247 -0.006582 0.389706 7 H -0.000245 0.000524 -0.011832 0.397085 8 C 0.003066 0.000589 -0.106036 -0.016848 9 H -0.000058 -0.000016 0.003065 0.000123 10 H -0.000016 0.001812 0.000593 0.000323 11 C -0.046108 -0.051675 0.441303 -0.036228 12 H -0.002139 0.002194 -0.040885 0.000132 13 H 0.470921 -0.023615 0.389721 -0.006563 14 H -0.023615 0.469719 0.397130 -0.011899 15 C 0.389721 0.397130 5.304172 0.096349 16 C -0.006563 -0.011899 0.096349 5.304188 Mulliken atomic charges: 1 1 C -0.414407 2 H 0.214456 3 H 0.218593 4 C -0.248163 5 H 0.210765 6 H 0.214460 7 H 0.218626 8 C -0.414331 9 H 0.214464 10 H 0.218682 11 C -0.248295 12 H 0.210792 13 H 0.214460 14 H 0.218662 15 C -0.414361 16 C -0.414404 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018642 4 C -0.037398 8 C 0.018815 11 C -0.037503 15 C 0.018761 16 C 0.018682 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.0002 Z= -0.0003 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9757 YY= -35.6220 ZZ= -36.6090 XY= -0.0016 XZ= -1.9081 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2401 YY= 3.1136 ZZ= 2.1265 XY= -0.0016 XZ= -1.9081 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0123 YYY= -0.0002 ZZZ= 0.0017 XYY= 0.0001 XXY= -0.0013 XXZ= 0.0186 XZZ= 0.0108 YZZ= 0.0015 YYZ= 0.0008 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9090 YYYY= -307.7719 ZZZZ= -87.0858 XXXY= -0.0132 XXXZ= -13.5820 YYYX= -0.0070 YYYZ= -0.0020 ZZZX= -2.5999 ZZZY= 0.0010 XXYY= -116.4151 XXZZ= -78.7535 YYZZ= -68.7568 XXYZ= 0.0034 YYXZ= -4.1317 ZZXY= 0.0025 N-N= 2.277204796141D+02 E-N=-9.937136317097D+02 KE= 2.311157253011D+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 -0.001663270 -0.011008920 -0.001803580 2 1 0.000001002 0.000010147 0.000009546 3 1 -0.000090230 -0.000049468 -0.000018991 4 6 0.000031538 0.000046851 -0.000001074 5 1 0.000028945 -0.000008048 -0.000007052 6 1 -0.000004072 -0.000014859 -0.000013088 7 1 -0.000039625 -0.000015616 0.000049657 8 6 0.001729692 0.011060803 0.001782397 9 1 0.000004149 -0.000001887 0.000015614 10 1 -0.000015499 -0.000064203 -0.000006157 11 6 0.000031040 0.000066595 0.000061829 12 1 -0.000006555 -0.000001136 -0.000000279 13 1 -0.000006810 0.000010791 -0.000016035 14 1 0.000002834 -0.000043441 -0.000023097 15 6 0.001635287 0.011012173 0.001774759 16 6 -0.001638427 -0.010999782 -0.001804448 ------------------------------------------------------------------- Cartesian Forces: Max 0.011060803 RMS 0.003258930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003357874 RMS 0.001070799 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.01621 0.01711 0.01739 0.01854 0.02049 Eigenvalues --- 0.02062 0.02169 0.02211 0.02302 0.02361 Eigenvalues --- 0.02402 0.02420 0.02566 0.02608 0.10577 Eigenvalues --- 0.12516 0.13774 0.14439 0.15050 0.15078 Eigenvalues --- 0.15258 0.15282 0.15658 0.15672 0.15996 Eigenvalues --- 0.18695 0.32779 0.32878 0.33017 0.33172 Eigenvalues --- 0.33578 0.33756 0.34585 0.35816 0.36478 Eigenvalues --- 0.36483 0.40474 0.43292 0.45354 0.46156 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.93471972D-07 EMin= 1.62105340D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054050 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00064 0.00000 0.00001 0.00001 2.03005 R2 2.02770 0.00067 0.00000 -0.00014 -0.00014 2.02755 R3 2.61034 0.00116 0.00000 -0.00007 -0.00007 2.61027 R4 4.15740 -0.00336 0.00000 0.00000 0.00000 4.15740 R5 4.90923 -0.00116 0.00000 -0.00045 -0.00045 4.90878 R6 4.74582 -0.00128 0.00000 0.00174 0.00174 4.74756 R7 5.26712 -0.00166 0.00000 -0.00057 -0.00057 5.26655 R8 4.90787 -0.00115 0.00000 0.00067 0.00067 4.90854 R9 4.75035 -0.00133 0.00000 -0.00134 -0.00134 4.74901 R10 5.37918 -0.00037 0.00000 -0.00213 -0.00213 5.37705 R11 2.03341 -0.00003 0.00000 -0.00008 -0.00008 2.03333 R12 5.26523 -0.00165 0.00000 0.00013 0.00013 5.26537 R13 5.37222 -0.00030 0.00000 0.00193 0.00193 5.37416 R14 5.37221 -0.00030 0.00000 0.00182 0.00182 5.37403 R15 5.26502 -0.00164 0.00000 0.00048 0.00048 5.26550 R16 2.61025 0.00118 0.00000 -0.00003 -0.00003 2.61021 R17 4.90866 -0.00118 0.00000 -0.00051 -0.00051 4.90815 R18 2.03004 0.00065 0.00000 0.00002 0.00002 2.03007 R19 5.37745 -0.00036 0.00000 -0.00154 -0.00154 5.37591 R20 4.74898 -0.00130 0.00000 0.00000 0.00000 4.74898 R21 2.02765 0.00066 0.00000 -0.00015 -0.00015 2.02751 R22 2.03002 0.00065 0.00000 0.00004 0.00004 2.03006 R23 2.02744 0.00070 0.00000 -0.00003 -0.00003 2.02741 R24 2.61037 0.00118 0.00000 -0.00002 -0.00002 2.61035 R25 2.03332 -0.00001 0.00000 -0.00001 -0.00001 2.03331 R26 2.61020 0.00124 0.00000 0.00011 0.00011 2.61031 R27 5.26709 -0.00167 0.00000 -0.00116 -0.00116 5.26592 R28 2.03001 0.00065 0.00000 0.00006 0.00006 2.03006 R29 4.90918 -0.00116 0.00000 -0.00048 -0.00048 4.90870 R30 2.02751 0.00068 0.00000 -0.00009 -0.00009 2.02742 R31 4.74624 -0.00128 0.00000 0.00146 0.00146 4.74770 R32 4.15740 -0.00335 0.00000 0.00000 0.00000 4.15740 A1 2.00689 0.00005 0.00000 0.00016 0.00016 2.00705 A2 2.09481 -0.00052 0.00000 0.00014 0.00014 2.09495 A3 2.09066 -0.00039 0.00000 -0.00021 -0.00021 2.09045 A4 2.06120 -0.00003 0.00000 -0.00005 -0.00005 2.06115 A5 2.12908 -0.00006 0.00000 -0.00004 -0.00004 2.12904 A6 2.06108 -0.00001 0.00000 0.00009 0.00009 2.06117 A7 2.00721 0.00004 0.00000 -0.00005 -0.00005 2.00716 A8 2.09498 -0.00052 0.00000 0.00008 0.00008 2.09506 A9 2.09046 -0.00039 0.00000 -0.00021 -0.00021 2.09025 A10 2.06128 -0.00002 0.00000 0.00000 0.00000 2.06128 A11 2.12867 -0.00006 0.00000 0.00006 0.00006 2.12873 A12 2.06139 -0.00003 0.00000 -0.00004 -0.00004 2.06135 A13 2.09503 -0.00052 0.00000 0.00009 0.00009 2.09512 A14 2.09034 -0.00037 0.00000 -0.00002 -0.00002 2.09032 A15 2.00718 0.00003 0.00000 -0.00002 -0.00002 2.00716 A16 2.09484 -0.00052 0.00000 0.00016 0.00016 2.09499 A17 2.09060 -0.00038 0.00000 -0.00018 -0.00018 2.09042 A18 2.00708 0.00004 0.00000 0.00002 0.00002 2.00711 D1 -0.25107 -0.00104 0.00000 -0.00018 -0.00018 -0.25125 D2 -3.11904 -0.00061 0.00000 -0.00021 -0.00021 -3.11925 D3 -2.92564 0.00104 0.00000 -0.00045 -0.00045 -2.92609 D4 0.48958 0.00147 0.00000 -0.00048 -0.00048 0.48910 D5 3.11959 0.00061 0.00000 -0.00024 -0.00024 3.11935 D6 -0.48859 -0.00148 0.00000 -0.00024 -0.00024 -0.48883 D7 0.25160 0.00104 0.00000 -0.00025 -0.00025 0.25135 D8 2.92661 -0.00104 0.00000 -0.00024 -0.00024 2.92637 D9 -0.25125 -0.00104 0.00000 -0.00014 -0.00014 -0.25139 D10 -3.11919 -0.00061 0.00000 -0.00025 -0.00025 -3.11944 D11 -2.92661 0.00105 0.00000 0.00032 0.00032 -2.92630 D12 0.48863 0.00148 0.00000 0.00020 0.00020 0.48883 D13 3.11928 0.00060 0.00000 0.00004 0.00004 3.11932 D14 -0.48880 -0.00147 0.00000 0.00014 0.00014 -0.48866 D15 0.25136 0.00103 0.00000 -0.00008 -0.00008 0.25128 D16 2.92647 -0.00103 0.00000 0.00002 0.00002 2.92649 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-2.474660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000031 0.000026 0.000094 2 1 0 0.000209 0.000394 1.074350 3 1 0 0.972312 -0.000688 -0.453488 4 6 0 -1.078997 0.515763 -0.691155 5 1 0 -1.991567 0.690878 -0.148650 6 1 0 -1.996921 0.902901 -2.576591 7 1 0 -0.223983 0.539610 -2.640300 8 6 0 -0.331482 -2.146576 -0.349534 9 1 0 0.532091 -2.537737 0.155713 10 1 0 -1.240650 -2.173544 0.219426 11 6 0 -0.385967 -2.150685 -1.729793 12 1 0 0.526331 -2.326437 -2.272525 13 1 0 -1.465976 -1.635082 -3.494891 14 1 0 -2.436966 -1.632987 -1.966333 15 6 0 -1.465034 -1.634548 -2.420628 16 6 0 -1.133198 0.512051 -2.071351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 H 1.072934 1.810877 0.000000 4 C 1.381296 2.132440 2.128633 0.000000 5 H 2.113201 2.437144 3.058720 1.075993 0.000000 6 H 3.382611 4.258217 3.760370 2.132447 2.437187 7 H 2.704253 3.760271 2.550527 2.128564 3.058685 8 C 2.200000 2.597488 2.513070 2.786312 3.293537 9 H 2.597617 2.751164 2.646042 3.554807 4.109190 10 H 2.512300 2.645115 3.173534 2.843881 2.984003 11 C 2.786936 3.555205 2.845410 2.944317 3.626630 12 H 3.294584 4.110050 2.986118 3.627108 4.467085 13 H 4.127650 5.069757 4.226893 3.554831 4.108974 14 H 3.531603 4.225341 4.071397 2.843815 2.983739 15 C 3.267715 4.127329 3.532675 2.786385 3.293437 16 C 2.416014 3.382579 2.704358 1.381265 2.113186 6 7 8 9 10 6 H 0.000000 7 H 1.810897 0.000000 8 C 4.127079 3.531963 0.000000 9 H 5.069455 4.226039 1.074262 0.000000 10 H 4.225419 4.070977 1.072860 1.810885 0.000000 11 C 3.554803 2.844811 1.381340 2.132550 2.128487 12 H 4.109487 2.985373 2.113312 2.437420 3.058663 13 H 2.750734 2.646159 3.382599 4.258399 3.759902 14 H 2.645143 3.173595 2.703863 3.759913 2.549689 15 C 2.597282 2.513051 2.415894 3.382571 2.703840 16 C 1.074266 1.072909 3.267370 4.127252 3.531519 11 12 13 14 15 11 C 0.000000 12 H 1.075981 0.000000 13 H 2.132566 2.437507 0.000000 14 H 2.128511 3.058719 1.810889 0.000000 15 C 1.381317 2.113334 1.074264 1.072865 0.000000 16 C 2.786607 3.294165 2.597574 2.512375 2.200000 16 16 C 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 1.071203 1.207474 0.253543 2 1 0 1.359372 2.128313 -0.218728 3 1 0 0.896743 1.275018 1.310042 4 6 0 1.440076 -0.000857 -0.304892 5 1 0 1.802913 -0.001205 -1.317862 6 1 0 1.356629 -2.129904 -0.218157 7 1 0 0.894835 -1.275508 1.310275 8 6 0 -1.069563 1.208527 -0.253526 9 1 0 -1.356864 2.129893 0.218261 10 1 0 -0.894212 1.275402 -1.309843 11 6 0 -1.440404 0.000742 0.304893 12 1 0 -1.803900 0.000903 1.317615 13 1 0 -1.359324 -2.128505 0.217884 14 1 0 -0.895587 -1.274287 -1.310048 15 6 0 -1.071031 -1.207366 -0.253743 16 6 0 1.069618 -1.208540 0.253818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617264 3.6641111 2.3302025 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 227.7239781230 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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=4687468. SCF Done: E(RHF) = -231.615185277 A.U. after 9 cycles Convg = 0.5374D-08 -V/T = 2.0022 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 -0.001686268 -0.011025588 -0.001808699 2 1 -0.000001547 -0.000000711 0.000000300 3 1 -0.000022581 -0.000023041 -0.000009818 4 6 -0.000013471 0.000048429 0.000026163 5 1 -0.000002625 -0.000000822 0.000000414 6 1 0.000008752 0.000004455 0.000006022 7 1 0.000001510 -0.000023381 -0.000000514 8 6 0.001736015 0.011016155 0.001757757 9 1 -0.000004886 0.000003499 -0.000004086 10 1 -0.000024965 -0.000011654 0.000025569 11 6 -0.000009182 0.000006933 0.000021834 12 1 -0.000000108 0.000002474 -0.000006040 13 1 0.000004171 -0.000003651 0.000008736 14 1 -0.000029760 -0.000007694 0.000005759 15 6 0.001763786 0.011016788 0.001782730 16 6 -0.001718842 -0.011002191 -0.001806125 ------------------------------------------------------------------- Cartesian Forces: Max 0.011025588 RMS 0.003259823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003356186 RMS 0.001071308 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.80D-07 DEPred=-2.47D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.03D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00948 0.01717 0.01742 0.01882 0.02055 Eigenvalues --- 0.02106 0.02169 0.02297 0.02358 0.02398 Eigenvalues --- 0.02400 0.02514 0.02560 0.03009 0.10507 Eigenvalues --- 0.12425 0.13778 0.14441 0.15052 0.15071 Eigenvalues --- 0.15273 0.15314 0.15660 0.15670 0.15986 Eigenvalues --- 0.19168 0.32776 0.32877 0.32966 0.33191 Eigenvalues --- 0.33579 0.33735 0.35015 0.35899 0.36482 Eigenvalues --- 0.36626 0.41444 0.43439 0.45975 0.47262 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.41921941D-06. DIIS coeffs: 1.16398 -0.16398 Iteration 1 RMS(Cart)= 0.00043782 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03005 0.00064 0.00000 0.00000 0.00000 2.03005 R2 2.02755 0.00071 -0.00002 -0.00004 -0.00006 2.02749 R3 2.61027 0.00119 -0.00001 -0.00001 -0.00002 2.61025 R4 4.15740 -0.00336 0.00000 0.00000 0.00000 4.15740 R5 4.90878 -0.00116 -0.00007 -0.00002 -0.00009 4.90870 R6 4.74756 -0.00131 0.00028 0.00035 0.00064 4.74819 R7 5.26655 -0.00165 -0.00009 -0.00041 -0.00051 5.26604 R8 4.90854 -0.00116 0.00011 0.00004 0.00015 4.90869 R9 4.74901 -0.00132 -0.00022 -0.00090 -0.00112 4.74790 R10 5.37705 -0.00035 -0.00035 -0.00168 -0.00203 5.37502 R11 2.03333 0.00000 -0.00001 0.00000 -0.00002 2.03332 R12 5.26537 -0.00163 0.00002 0.00080 0.00082 5.26619 R13 5.37416 -0.00032 0.00032 0.00095 0.00127 5.37543 R14 5.37403 -0.00032 0.00030 0.00089 0.00118 5.37522 R15 5.26550 -0.00164 0.00008 0.00051 0.00059 5.26610 R16 2.61021 0.00120 -0.00001 0.00002 0.00001 2.61023 R17 4.90815 -0.00115 -0.00008 0.00064 0.00056 4.90871 R18 2.03007 0.00062 0.00000 -0.00004 -0.00004 2.03003 R19 5.37591 -0.00033 -0.00025 -0.00054 -0.00080 5.37512 R20 4.74898 -0.00132 0.00000 -0.00124 -0.00124 4.74774 R21 2.02751 0.00073 -0.00002 0.00002 0.00000 2.02750 R22 2.03006 0.00063 0.00001 -0.00002 -0.00001 2.03005 R23 2.02741 0.00075 -0.00001 0.00010 0.00009 2.02750 R24 2.61035 0.00117 0.00000 -0.00005 -0.00005 2.61030 R25 2.03331 0.00000 0.00000 0.00001 0.00000 2.03331 R26 2.61031 0.00116 0.00002 -0.00006 -0.00004 2.61027 R27 5.26592 -0.00164 -0.00019 0.00048 0.00029 5.26621 R28 2.03006 0.00063 0.00001 -0.00002 -0.00001 2.03005 R29 4.90870 -0.00116 -0.00008 -0.00004 -0.00012 4.90858 R30 2.02742 0.00074 -0.00001 0.00008 0.00007 2.02749 R31 4.74770 -0.00131 0.00024 0.00000 0.00024 4.74794 R32 4.15740 -0.00335 0.00000 0.00000 0.00000 4.15740 A1 2.00705 0.00004 0.00003 0.00006 0.00009 2.00714 A2 2.09495 -0.00054 0.00002 0.00003 0.00006 2.09501 A3 2.09045 -0.00036 -0.00003 -0.00007 -0.00011 2.09035 A4 2.06115 -0.00001 -0.00001 0.00007 0.00006 2.06121 A5 2.12904 -0.00008 -0.00001 -0.00017 -0.00017 2.12887 A6 2.06117 -0.00001 0.00002 0.00008 0.00009 2.06126 A7 2.00716 0.00003 -0.00001 -0.00003 -0.00003 2.00713 A8 2.09506 -0.00054 0.00001 -0.00002 0.00000 2.09506 A9 2.09025 -0.00035 -0.00003 0.00006 0.00002 2.09027 A10 2.06128 -0.00002 0.00000 0.00001 0.00001 2.06130 A11 2.12873 -0.00006 0.00001 0.00002 0.00003 2.12876 A12 2.06135 -0.00003 -0.00001 -0.00008 -0.00008 2.06127 A13 2.09512 -0.00055 0.00001 -0.00008 -0.00006 2.09506 A14 2.09032 -0.00035 0.00000 0.00000 -0.00001 2.09031 A15 2.00716 0.00004 0.00000 -0.00002 -0.00002 2.00714 A16 2.09499 -0.00054 0.00003 0.00004 0.00007 2.09506 A17 2.09042 -0.00036 -0.00003 -0.00005 -0.00008 2.09034 A18 2.00711 0.00004 0.00000 0.00003 0.00003 2.00714 D1 -0.25125 -0.00104 -0.00003 -0.00008 -0.00011 -0.25136 D2 -3.11925 -0.00060 -0.00003 0.00001 -0.00003 -3.11928 D3 -2.92609 0.00104 -0.00007 -0.00015 -0.00022 -2.92631 D4 0.48910 0.00147 -0.00008 -0.00006 -0.00014 0.48896 D5 3.11935 0.00060 -0.00004 -0.00010 -0.00014 3.11920 D6 -0.48883 -0.00147 -0.00004 -0.00006 -0.00009 -0.48892 D7 0.25135 0.00104 -0.00004 -0.00001 -0.00005 0.25130 D8 2.92637 -0.00104 -0.00004 0.00003 0.00000 2.92636 D9 -0.25139 -0.00104 -0.00002 -0.00002 -0.00005 -0.25143 D10 -3.11944 -0.00060 -0.00004 0.00017 0.00013 -3.11931 D11 -2.92630 0.00104 0.00005 -0.00005 0.00000 -2.92630 D12 0.48883 0.00148 0.00003 0.00015 0.00018 0.48901 D13 3.11932 0.00060 0.00001 -0.00005 -0.00005 3.11927 D14 -0.48866 -0.00148 0.00002 -0.00030 -0.00028 -0.48894 D15 0.25128 0.00104 -0.00001 0.00013 0.00011 0.25139 D16 2.92649 -0.00104 0.00000 -0.00012 -0.00012 2.92637 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-1.148991D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0729 -DE/DX = 0.0007 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0012 ! ! R4 R(1,8) 2.2 -DE/DX = -0.0034 ! ! R5 R(1,9) 2.5976 -DE/DX = -0.0012 ! ! R6 R(1,10) 2.5123 -DE/DX = -0.0013 ! ! R7 R(1,11) 2.7869 -DE/DX = -0.0017 ! ! R8 R(2,8) 2.5975 -DE/DX = -0.0012 ! ! R9 R(3,8) 2.5131 -DE/DX = -0.0013 ! ! R10 R(3,11) 2.8454 -DE/DX = -0.0004 ! ! R11 R(4,5) 1.076 -DE/DX = 0.0 ! ! R12 R(4,8) 2.7863 -DE/DX = -0.0016 ! ! R13 R(4,10) 2.8439 -DE/DX = -0.0003 ! ! R14 R(4,14) 2.8438 -DE/DX = -0.0003 ! ! R15 R(4,15) 2.7864 -DE/DX = -0.0016 ! ! R16 R(4,16) 1.3813 -DE/DX = 0.0012 ! ! R17 R(6,15) 2.5973 -DE/DX = -0.0011 ! ! R18 R(6,16) 1.0743 -DE/DX = 0.0006 ! ! R19 R(7,11) 2.8448 -DE/DX = -0.0003 ! ! R20 R(7,15) 2.5131 -DE/DX = -0.0013 ! ! R21 R(7,16) 1.0729 -DE/DX = 0.0007 ! ! R22 R(8,9) 1.0743 -DE/DX = 0.0006 ! ! R23 R(8,10) 1.0729 -DE/DX = 0.0007 ! ! R24 R(8,11) 1.3813 -DE/DX = 0.0012 ! ! R25 R(11,12) 1.076 -DE/DX = 0.0 ! ! R26 R(11,15) 1.3813 -DE/DX = 0.0012 ! ! R27 R(11,16) 2.7866 -DE/DX = -0.0016 ! ! R28 R(13,15) 1.0743 -DE/DX = 0.0006 ! ! R29 R(13,16) 2.5976 -DE/DX = -0.0012 ! ! R30 R(14,15) 1.0729 -DE/DX = 0.0007 ! ! R31 R(14,16) 2.5124 -DE/DX = -0.0013 ! ! R32 R(15,16) 2.2 -DE/DX = -0.0034 ! ! A1 A(2,1,3) 114.9955 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0319 -DE/DX = -0.0005 ! ! A3 A(3,1,4) 119.7742 -DE/DX = -0.0004 ! ! A4 A(1,4,5) 118.0953 -DE/DX = 0.0 ! ! A5 A(1,4,16) 121.9849 -DE/DX = -0.0001 ! ! A6 A(5,4,16) 118.0964 -DE/DX = 0.0 ! ! A7 A(9,8,10) 115.0021 -DE/DX = 0.0 ! ! A8 A(9,8,11) 120.0381 -DE/DX = -0.0005 ! ! A9 A(10,8,11) 119.7625 -DE/DX = -0.0003 ! ! A10 A(8,11,12) 118.1028 -DE/DX = 0.0 ! ! A11 A(8,11,15) 121.9675 -DE/DX = -0.0001 ! ! A12 A(12,11,15) 118.1067 -DE/DX = 0.0 ! ! A13 A(11,15,13) 120.0415 -DE/DX = -0.0005 ! ! A14 A(11,15,14) 119.7663 -DE/DX = -0.0004 ! ! A15 A(13,15,14) 115.0018 -DE/DX = 0.0 ! ! A16 A(4,16,6) 120.0344 -DE/DX = -0.0005 ! ! A17 A(4,16,7) 119.7722 -DE/DX = -0.0004 ! ! A18 A(6,16,7) 114.9988 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -14.3957 -DE/DX = -0.001 ! ! D2 D(2,1,4,16) -178.7198 -DE/DX = -0.0006 ! ! D3 D(3,1,4,5) -167.6526 -DE/DX = 0.001 ! ! D4 D(3,1,4,16) 28.0234 -DE/DX = 0.0015 ! ! D5 D(1,4,16,6) 178.7254 -DE/DX = 0.0006 ! ! D6 D(1,4,16,7) -28.0077 -DE/DX = -0.0015 ! ! D7 D(5,4,16,6) 14.4015 -DE/DX = 0.001 ! ! D8 D(5,4,16,7) 167.6684 -DE/DX = -0.001 ! ! D9 D(9,8,11,12) -14.4034 -DE/DX = -0.001 ! ! D10 D(9,8,11,15) -178.7307 -DE/DX = -0.0006 ! ! D11 D(10,8,11,12) -167.6646 -DE/DX = 0.001 ! ! D12 D(10,8,11,15) 28.008 -DE/DX = 0.0015 ! ! D13 D(8,11,15,13) 178.7239 -DE/DX = 0.0006 ! ! D14 D(8,11,15,14) -27.998 -DE/DX = -0.0015 ! ! D15 D(12,11,15,13) 14.3971 -DE/DX = 0.001 ! ! D16 D(12,11,15,14) 167.6752 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000031 0.000026 0.000094 2 1 0 0.000209 0.000394 1.074350 3 1 0 0.972312 -0.000688 -0.453488 4 6 0 -1.078997 0.515763 -0.691155 5 1 0 -1.991567 0.690878 -0.148650 6 1 0 -1.996921 0.902901 -2.576591 7 1 0 -0.223983 0.539610 -2.640300 8 6 0 -0.331482 -2.146576 -0.349534 9 1 0 0.532091 -2.537737 0.155713 10 1 0 -1.240650 -2.173544 0.219426 11 6 0 -0.385967 -2.150685 -1.729793 12 1 0 0.526331 -2.326437 -2.272525 13 1 0 -1.465976 -1.635082 -3.494891 14 1 0 -2.436966 -1.632987 -1.966333 15 6 0 -1.465034 -1.634548 -2.420628 16 6 0 -1.133198 0.512051 -2.071351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 H 1.072934 1.810877 0.000000 4 C 1.381296 2.132440 2.128633 0.000000 5 H 2.113201 2.437144 3.058720 1.075993 0.000000 6 H 3.382611 4.258217 3.760370 2.132447 2.437187 7 H 2.704253 3.760271 2.550527 2.128564 3.058685 8 C 2.200000 2.597488 2.513070 2.786312 3.293537 9 H 2.597617 2.751164 2.646042 3.554807 4.109190 10 H 2.512300 2.645115 3.173534 2.843881 2.984003 11 C 2.786936 3.555205 2.845410 2.944317 3.626630 12 H 3.294584 4.110050 2.986118 3.627108 4.467085 13 H 4.127650 5.069757 4.226893 3.554831 4.108974 14 H 3.531603 4.225341 4.071397 2.843815 2.983739 15 C 3.267715 4.127329 3.532675 2.786385 3.293437 16 C 2.416014 3.382579 2.704358 1.381265 2.113186 6 7 8 9 10 6 H 0.000000 7 H 1.810897 0.000000 8 C 4.127079 3.531963 0.000000 9 H 5.069455 4.226039 1.074262 0.000000 10 H 4.225419 4.070977 1.072860 1.810885 0.000000 11 C 3.554803 2.844811 1.381340 2.132550 2.128487 12 H 4.109487 2.985373 2.113312 2.437420 3.058663 13 H 2.750734 2.646159 3.382599 4.258399 3.759902 14 H 2.645143 3.173595 2.703863 3.759913 2.549689 15 C 2.597282 2.513051 2.415894 3.382571 2.703840 16 C 1.074266 1.072909 3.267370 4.127252 3.531519 11 12 13 14 15 11 C 0.000000 12 H 1.075981 0.000000 13 H 2.132566 2.437507 0.000000 14 H 2.128511 3.058719 1.810889 0.000000 15 C 1.381317 2.113334 1.074264 1.072865 0.000000 16 C 2.786607 3.294165 2.597574 2.512375 2.200000 16 16 C 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 1.071203 1.207474 0.253543 2 1 0 1.359372 2.128313 -0.218728 3 1 0 0.896743 1.275018 1.310042 4 6 0 1.440076 -0.000857 -0.304892 5 1 0 1.802913 -0.001205 -1.317862 6 1 0 1.356629 -2.129904 -0.218157 7 1 0 0.894835 -1.275508 1.310275 8 6 0 -1.069563 1.208527 -0.253526 9 1 0 -1.356864 2.129893 0.218261 10 1 0 -0.894212 1.275402 -1.309843 11 6 0 -1.440404 0.000742 0.304893 12 1 0 -1.803900 0.000903 1.317615 13 1 0 -1.359324 -2.128505 0.217884 14 1 0 -0.895587 -1.274287 -1.310048 15 6 0 -1.071031 -1.207366 -0.253743 16 6 0 1.069618 -1.208540 0.253818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617264 3.6641111 2.3302025 ********************************************************************** 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 -- -11.17052 -11.16987 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51245 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47970 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28179 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31969 0.32722 0.32984 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38743 0.38749 0.41749 0.53954 0.53997 Alpha virt. eigenvalues -- 0.58239 0.58632 0.87533 0.88084 0.88576 Alpha virt. eigenvalues -- 0.93208 0.98204 0.99650 1.06224 1.07156 Alpha virt. eigenvalues -- 1.07223 1.08351 1.11642 1.13241 1.18320 Alpha virt. eigenvalues -- 1.24301 1.30017 1.30330 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40395 1.41091 1.43298 Alpha virt. eigenvalues -- 1.46204 1.51051 1.60782 1.64795 1.65640 Alpha virt. eigenvalues -- 1.75796 1.86355 1.97269 2.23379 2.26201 Alpha virt. eigenvalues -- 2.66235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304113 0.389708 0.397095 0.441290 -0.040911 0.003064 2 H 0.389708 0.470972 -0.023626 -0.046121 -0.002141 -0.000058 3 H 0.397095 -0.023626 0.469701 -0.051652 0.002195 -0.000016 4 C 0.441290 -0.046121 -0.051652 5.272820 0.405897 -0.046117 5 H -0.040911 -0.002141 0.002195 0.405897 0.464240 -0.002140 6 H 0.003064 -0.000058 -0.000016 -0.046117 -0.002140 0.470956 7 H 0.000587 -0.000016 0.001812 -0.051660 0.002196 -0.023620 8 C 0.096411 -0.006579 -0.011835 -0.036335 0.000133 0.000124 9 H -0.006574 -0.000047 -0.000245 0.000512 -0.000007 0.000000 10 H -0.011869 -0.000246 0.000523 -0.003751 0.000266 -0.000005 11 C -0.036259 0.000512 -0.003734 -0.038491 0.000026 0.000512 12 H 0.000132 -0.000007 0.000265 0.000026 0.000003 -0.000007 13 H 0.000123 0.000000 -0.000005 0.000512 -0.000007 -0.000047 14 H 0.000323 -0.000005 0.000002 -0.003751 0.000267 -0.000246 15 C -0.016847 0.000124 0.000322 -0.036321 0.000131 -0.006585 16 C -0.105996 0.003065 0.000586 0.441321 -0.040912 0.389709 7 8 9 10 11 12 1 C 0.000587 0.096411 -0.006574 -0.011869 -0.036259 0.000132 2 H -0.000016 -0.006579 -0.000047 -0.000246 0.000512 -0.000007 3 H 0.001812 -0.011835 -0.000245 0.000523 -0.003734 0.000265 4 C -0.051660 -0.036335 0.000512 -0.003751 -0.038491 0.000026 5 H 0.002196 0.000133 -0.000007 0.000266 0.000026 0.000003 6 H -0.023620 0.000124 0.000000 -0.000005 0.000512 -0.000007 7 H 0.469694 0.000322 -0.000005 0.000002 -0.003738 0.000265 8 C 0.000322 5.304125 0.389711 0.397116 0.441298 -0.040890 9 H -0.000005 0.389711 0.470932 -0.023619 -0.046097 -0.002138 10 H 0.000002 0.397116 -0.023619 0.469721 -0.051679 0.002195 11 C -0.003738 0.441298 -0.046097 -0.051679 5.272756 0.405887 12 H 0.000265 -0.040890 -0.002138 0.002195 0.405887 0.464187 13 H -0.000245 0.003064 -0.000058 -0.000016 -0.046094 -0.002137 14 H 0.000524 0.000589 -0.000016 0.001813 -0.051672 0.002195 15 C -0.011836 -0.106030 0.003065 0.000589 0.441321 -0.040887 16 C 0.397103 -0.016861 0.000124 0.000323 -0.036295 0.000131 13 14 15 16 1 C 0.000123 0.000323 -0.016847 -0.105996 2 H 0.000000 -0.000005 0.000124 0.003065 3 H -0.000005 0.000002 0.000322 0.000586 4 C 0.000512 -0.003751 -0.036321 0.441321 5 H -0.000007 0.000267 0.000131 -0.040912 6 H -0.000047 -0.000246 -0.006585 0.389709 7 H -0.000245 0.000524 -0.011836 0.397103 8 C 0.003064 0.000589 -0.106030 -0.016861 9 H -0.000058 -0.000016 0.003065 0.000124 10 H -0.000016 0.001813 0.000589 0.000323 11 C -0.046094 -0.051672 0.441321 -0.036295 12 H -0.002137 0.002195 -0.040887 0.000131 13 H 0.470914 -0.023618 0.389707 -0.006572 14 H -0.023618 0.469699 0.397114 -0.011867 15 C 0.389707 0.397114 5.304130 0.096366 16 C -0.006572 -0.011867 0.096366 5.304173 Mulliken atomic charges: 1 1 C -0.414389 2 H 0.214466 3 H 0.218612 4 C -0.248180 5 H 0.210765 6 H 0.214476 7 H 0.218617 8 C -0.414363 9 H 0.214464 10 H 0.218637 11 C -0.248252 12 H 0.210781 13 H 0.214479 14 H 0.218650 15 C -0.414364 16 C -0.414398 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018688 4 C -0.037415 8 C 0.018738 11 C -0.037471 15 C 0.018765 16 C 0.018695 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= -0.0002 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9768 YY= -35.6211 ZZ= -36.6083 XY= 0.0057 XZ= -1.9049 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2414 YY= 3.1143 ZZ= 2.1271 XY= 0.0057 XZ= -1.9049 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0045 YYY= -0.0025 ZZZ= 0.0007 XYY= -0.0004 XXY= 0.0007 XXZ= 0.0070 XZZ= 0.0037 YZZ= 0.0005 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8799 YYYY= -307.7557 ZZZZ= -87.0904 XXXY= 0.0409 XXXZ= -13.5634 YYYX= 0.0133 YYYZ= 0.0080 ZZZX= -2.5938 ZZZY= 0.0029 XXYY= -116.4081 XXZZ= -78.7449 YYZZ= -68.7598 XXYZ= 0.0036 YYXZ= -4.1292 ZZXY= 0.0022 N-N= 2.277239781230D+02 E-N=-9.937209317958D+02 KE= 2.311160630855D+02 B after Tr= -1.384137 -1.544592 -2.287341 Rot= -0.271029 0.632190 0.565927 0.454539 Ang= 211.45 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 H,4,B6,1,A5,3,D4,0 C,1,B7,4,A6,5,D5,0 H,8,B8,1,A7,4,D6,0 H,8,B9,1,A8,4,D7,0 C,8,B10,1,A9,4,D8,0 H,11,B11,8,A10,1,D9,0 H,11,B12,8,A11,1,D10,0 H,11,B13,8,A12,1,D11,0 C,11,B14,8,A13,1,D12,0 C,4,B15,1,A14,8,D13,0 Variables: B1=1.07425605 B2=1.07293423 B3=1.38129568 B4=1.07599288 B5=2.1324466 B6=2.12856426 B7=2.20000016 B8=1.07426203 B9=1.0728596 B10=1.38134013 B11=1.07598111 B12=2.13256594 B13=2.12851134 B14=1.38131657 B15=1.38126525 A1=114.99549371 A2=119.77418531 A3=118.0952725 A4=147.83214098 A5=98.54975889 A6=99.6189699 A7=99.17365869 A8=93.89451124 A9=99.65073053 A10=118.10278992 A11=147.81109062 A12=98.52992765 A13=121.96749434 A14=121.98490699 D1=154.54276127 D2=-167.65256299 D3=29.06748005 D4=16.03198196 D5=92.138485 D6=177.78868429 D7=-66.10029259 D8=54.98229978 D9=92.16346175 D10=-71.119353 D11=-84.15129138 D12=-72.16391738 D13=-72.18559411 1\1\GINC-CX1-14-33-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\19-Dec-2009\0\\# opt=modredundant hf/3-21g geom=connectivity\\chair optimisation RCE\\ 0,1\C,-0.0000308607,0.0000261613,0.0000937595\H,0.0002090998,0.0003938 385,1.0743497207\H,0.9723119927,-0.0006877564,-0.4534883482\C,-1.07899 7325,0.5157628993,-0.6911549262\H,-1.9915672163,0.6908782375,-0.148650 098\H,-1.9969210327,0.9029008988,-2.5765908767\H,-0.2239827527,0.53961 02151,-2.6403001762\C,-0.331482191,-2.1465761327,-0.3495336137\H,0.532 0907251,-2.5377371655,0.1557126437\H,-1.2406497822,-2.1735439909,0.219 425733\C,-0.3859668542,-2.15068454,-1.7297926822\H,0.526331499,-2.3264 366581,-2.2725249048\H,-1.4659756491,-1.635081924,-3.4948911083\H,-2.4 36966212,-1.632986831,-1.9663328425\C,-1.4650336806,-1.6345481272,-2.4 206280052\C,-1.1331980606,0.5120514892,-2.0713513567\\Version=EM64L-G0 9RevA.02\State=1-A\HF=-231.6151853\RMSD=5.374e-09\RMSF=3.260e-03\Dipol e=-0.0001308,0.0001251,-0.0000393\Quadrupole=1.8620276,-3.9243954,2.06 23678,-0.9759993,0.0070375,-1.0080505\PG=C01 [X(C6H10)]\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 1 minutes 22.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 19 21:21:56 2009.