Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/68021/Gau-5570.inp -scrdir=/home/scan-user-1/run/68021/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5571. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64L-G09RevC.01 23-Sep-2011 7-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3082490.cx1b/rwf ------------------------------------------------- # opt b3lyp/6-31g(d) scrf=check geom=connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.71383 0.94452 -0.24276 H 1.36594 1.65318 0.28277 H 0.57379 1.34248 -1.26005 C 1.38377 -0.40039 -0.31747 H 0.81566 -1.18748 -0.81416 C 2.58639 -0.68342 0.18463 H 3.1858 0.0692 0.69404 H 3.02219 -1.67596 0.10448 C -0.66747 0.90787 0.45978 H -0.55322 0.49125 1.46808 H -1.01224 1.94576 0.57926 C -1.70698 0.13048 -0.30167 H -1.93416 0.50219 -1.30334 C -2.34634 -0.95129 0.14562 H -2.152 -1.36015 1.13529 H -3.09087 -1.4671 -0.45517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 estimate D2E/DX2 ! ! R2 R(1,3) 1.1013 estimate D2E/DX2 ! ! R3 R(1,4) 1.5044 estimate D2E/DX2 ! ! R4 R(1,9) 1.5501 estimate D2E/DX2 ! ! R5 R(4,5) 1.0904 estimate D2E/DX2 ! ! R6 R(4,6) 1.3336 estimate D2E/DX2 ! ! R7 R(6,7) 1.0887 estimate D2E/DX2 ! ! R8 R(6,8) 1.087 estimate D2E/DX2 ! ! R9 R(9,10) 1.0969 estimate D2E/DX2 ! ! R10 R(9,11) 1.1002 estimate D2E/DX2 ! ! R11 R(9,12) 1.5049 estimate D2E/DX2 ! ! R12 R(12,13) 1.0923 estimate D2E/DX2 ! ! R13 R(12,14) 1.3338 estimate D2E/DX2 ! ! R14 R(14,15) 1.0883 estimate D2E/DX2 ! ! R15 R(14,16) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.5378 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6668 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.1374 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4998 estimate D2E/DX2 ! ! A5 A(3,1,9) 108.2932 estimate D2E/DX2 ! ! A6 A(4,1,9) 113.465 estimate D2E/DX2 ! ! A7 A(1,4,5) 115.8442 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.9333 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.218 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.7328 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.8428 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.4242 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.436 estimate D2E/DX2 ! ! A14 A(1,9,11) 107.8276 estimate D2E/DX2 ! ! A15 A(1,9,12) 113.479 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.9253 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9287 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.0151 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5863 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.4772 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.9357 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.6045 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8621 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.5327 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.4179 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1965 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -64.0158 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 116.7628 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 57.0963 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -122.1251 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -65.7448 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 50.2168 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 171.0699 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 178.6573 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -65.3811 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 55.4719 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 56.8698 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 172.8314 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -66.3155 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.4092 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 179.8074 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -179.6063 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 0.6103 estimate D2E/DX2 ! ! D20 D(1,9,12,13) -60.2586 estimate D2E/DX2 ! ! D21 D(1,9,12,14) 119.4353 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 176.8269 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -3.4792 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 59.9235 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -120.3826 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.1583 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.839 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.8429 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.4765 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.713826 0.944523 -0.242760 2 1 0 1.365937 1.653178 0.282770 3 1 0 0.573788 1.342482 -1.260045 4 6 0 1.383767 -0.400385 -0.317466 5 1 0 0.815664 -1.187481 -0.814157 6 6 0 2.586388 -0.683418 0.184628 7 1 0 3.185804 0.069203 0.694044 8 1 0 3.022187 -1.675958 0.104480 9 6 0 -0.667474 0.907867 0.459783 10 1 0 -0.553215 0.491249 1.468077 11 1 0 -1.012237 1.945755 0.579255 12 6 0 -1.706983 0.130478 -0.301674 13 1 0 -1.934157 0.502191 -1.303336 14 6 0 -2.346340 -0.951294 0.145621 15 1 0 -2.151999 -1.360147 1.135285 16 1 0 -3.090867 -1.467097 -0.455170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097097 0.000000 3 H 1.101295 1.761905 0.000000 4 C 1.504387 2.139561 2.140586 0.000000 5 H 2.209594 3.094413 2.580316 1.090396 0.000000 6 C 2.517805 2.637956 3.200298 1.333605 2.094544 7 H 2.784683 2.447456 3.501761 2.119199 3.077578 8 H 3.509420 3.722647 4.119171 2.118855 2.439518 9 C 1.550129 2.172920 2.165047 2.554061 2.865851 10 H 2.176652 2.537356 3.072032 2.781200 3.146515 11 H 2.158117 2.414377 2.502486 3.471213 3.885870 12 C 2.554693 3.478941 2.754877 3.136049 2.891955 13 H 2.886571 3.838115 2.645326 3.577038 3.264323 14 C 3.620715 4.536858 3.970447 3.798901 3.312888 15 H 3.927272 4.709860 4.524569 3.941227 3.554879 16 H 4.509625 5.490335 4.687350 4.602085 3.932943 6 7 8 9 10 6 C 0.000000 7 H 1.088688 0.000000 8 H 1.086959 1.849309 0.000000 9 C 3.632563 3.950441 4.518406 0.000000 10 H 3.589456 3.841551 4.397691 1.096942 0.000000 11 H 4.474191 4.599801 5.442315 1.100158 1.765303 12 C 4.396811 4.993453 5.078703 1.504902 2.143211 13 H 4.904593 5.512804 5.593892 2.208540 3.096425 14 C 4.940150 5.652150 5.417371 2.524632 2.654264 15 H 4.879961 5.543453 5.285309 2.793565 2.468710 16 H 5.766690 6.563346 6.142171 3.514317 3.738138 11 12 13 14 15 11 H 0.000000 12 C 2.133996 0.000000 13 H 2.545184 1.092294 0.000000 14 C 3.218814 1.333822 2.093320 0.000000 15 H 3.540793 2.117747 3.076139 1.088285 0.000000 16 H 4.127747 2.119184 2.436280 1.086887 1.849989 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 0.713826 0.944523 -0.242760 2 1 0 1.365937 1.653178 0.282770 3 1 0 0.573788 1.342482 -1.260045 4 6 0 1.383767 -0.400385 -0.317466 5 1 0 0.815664 -1.187481 -0.814157 6 6 0 2.586388 -0.683418 0.184628 7 1 0 3.185804 0.069203 0.694044 8 1 0 3.022187 -1.675958 0.104480 9 6 0 -0.667474 0.907867 0.459783 10 1 0 -0.553215 0.491249 1.468077 11 1 0 -1.012237 1.945755 0.579255 12 6 0 -1.706983 0.130478 -0.301674 13 1 0 -1.934157 0.502191 -1.303336 14 6 0 -2.346340 -0.951294 0.145621 15 1 0 -2.151999 -1.360147 1.135285 16 1 0 -3.090867 -1.467097 -0.455170 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057681 1.8562644 1.6103309 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792862494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 13 cycles Convg = 0.9032D-08 -V/T = 2.0103 ********************************************************************** 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) (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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61596 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23505 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066793 0.363186 0.365010 0.395991 -0.058080 -0.034875 2 H 0.363186 0.596556 -0.034637 -0.039719 0.005396 -0.006152 3 H 0.365010 -0.034637 0.606817 -0.036259 -0.001114 0.000224 4 C 0.395991 -0.039719 -0.036259 4.771146 0.366789 0.685401 5 H -0.058080 0.005396 -0.001114 0.366789 0.593643 -0.045464 6 C -0.034875 -0.006152 0.000224 0.685401 -0.045464 5.009172 7 H -0.012368 0.007215 0.000193 -0.034917 0.005910 0.367732 8 H 0.005046 0.000048 -0.000217 -0.026045 -0.007781 0.366551 9 C 0.344350 -0.029086 -0.045820 -0.046181 -0.003506 -0.000981 10 H -0.036372 -0.002256 0.005776 -0.002275 0.000036 0.001506 11 H -0.037634 -0.003733 -0.002237 0.005399 0.000061 -0.000035 12 C -0.046794 0.004308 -0.005499 -0.003544 0.008092 0.000197 13 H -0.001344 -0.000071 0.004442 -0.000439 0.000132 -0.000007 14 C -0.001487 -0.000091 0.000216 0.000576 0.002269 0.000122 15 H 0.000224 -0.000008 0.000022 0.000022 0.000054 -0.000009 16 H -0.000124 0.000003 0.000004 -0.000029 0.000036 0.000001 7 8 9 10 11 12 1 C -0.012368 0.005046 0.344350 -0.036372 -0.037634 -0.046794 2 H 0.007215 0.000048 -0.029086 -0.002256 -0.003733 0.004308 3 H 0.000193 -0.000217 -0.045820 0.005776 -0.002237 -0.005499 4 C -0.034917 -0.026045 -0.046181 -0.002275 0.005399 -0.003544 5 H 0.005910 -0.007781 -0.003506 0.000036 0.000061 0.008092 6 C 0.367732 0.366551 -0.000981 0.001506 -0.000035 0.000197 7 H 0.577876 -0.044167 0.000134 0.000049 -0.000015 0.000009 8 H -0.044167 0.569431 -0.000119 -0.000046 0.000003 0.000002 9 C 0.000134 -0.000119 5.052026 0.365763 0.359605 0.402617 10 H 0.000049 -0.000046 0.365763 0.589717 -0.033752 -0.039244 11 H -0.000015 0.000003 0.359605 -0.033752 0.604318 -0.034318 12 C 0.000009 0.000002 0.402617 -0.039244 -0.034318 4.767295 13 H 0.000000 0.000000 -0.058211 0.005396 -0.002071 0.366366 14 C -0.000001 0.000002 -0.035079 -0.006400 0.000964 0.684269 15 H 0.000000 0.000000 -0.012320 0.006851 0.000149 -0.034785 16 H 0.000000 0.000000 0.005031 0.000060 -0.000211 -0.024837 13 14 15 16 1 C -0.001344 -0.001487 0.000224 -0.000124 2 H -0.000071 -0.000091 -0.000008 0.000003 3 H 0.004442 0.000216 0.000022 0.000004 4 C -0.000439 0.000576 0.000022 -0.000029 5 H 0.000132 0.002269 0.000054 0.000036 6 C -0.000007 0.000122 -0.000009 0.000001 7 H 0.000000 -0.000001 0.000000 0.000000 8 H 0.000000 0.000002 0.000000 0.000000 9 C -0.058211 -0.035079 -0.012320 0.005031 10 H 0.005396 -0.006400 0.006851 0.000060 11 H -0.002071 0.000964 0.000149 -0.000211 12 C 0.366366 0.684269 -0.034785 -0.024837 13 H 0.612346 -0.047392 0.006123 -0.008274 14 C -0.047392 5.007558 0.369255 0.364646 15 H 0.006123 0.369255 0.570651 -0.043572 16 H -0.008274 0.364646 -0.043572 0.568991 Mulliken atomic charges: 1 1 C -0.311522 2 H 0.139041 3 H 0.143078 4 C -0.035917 5 H 0.133529 6 C -0.343383 7 H 0.132350 8 H 0.137291 9 C -0.298223 10 H 0.145189 11 H 0.143505 12 C -0.044134 13 H 0.123005 14 C -0.339427 15 H 0.137343 16 H 0.138275 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029403 4 C 0.097612 6 C -0.073742 9 C -0.009529 12 C 0.078871 14 C -0.063808 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.1883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0563 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9399 YYY= 0.1236 ZZZ= -0.1782 XYY= 0.4411 XXY= -4.3093 XXZ= 0.8178 XZZ= -3.4670 YZZ= 0.6887 YYZ= -0.0976 XYZ= 1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0826 YYYY= -212.0989 ZZZZ= -92.1656 XXXY= 9.6281 XXXZ= 24.4501 YYYX= -3.9226 YYYZ= 1.4200 ZZZX= 1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= -0.5420 ZZXY= 3.0970 N-N= 2.156792862494D+02 E-N=-9.733603081443D+02 KE= 2.322205835340D+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 -0.000000939 -0.000006218 -0.000002154 2 1 -0.000001340 0.000002606 0.000001398 3 1 0.000000254 0.000003759 -0.000001908 4 6 0.000003268 0.000000572 0.000011054 5 1 -0.000000315 -0.000000659 0.000000729 6 6 -0.000007774 -0.000001812 -0.000000148 7 1 0.000000262 0.000002683 0.000003882 8 1 0.000002860 0.000002113 0.000003781 9 6 -0.000000141 -0.000005556 -0.000005631 10 1 -0.000000415 0.000002207 0.000001778 11 1 -0.000000293 0.000002893 -0.000002000 12 6 0.000002980 -0.000007340 0.000005732 13 1 0.000000215 0.000002423 -0.000004612 14 6 0.000001624 0.000003085 -0.000012318 15 1 -0.000000517 0.000000687 0.000000890 16 1 0.000000271 -0.000001443 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012318 RMS 0.000003802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005522 RMS 0.000002104 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 0.00701 0.00708 0.01639 0.01645 Eigenvalues --- 0.02964 0.02964 0.02967 0.02967 0.03967 Eigenvalues --- 0.03973 0.05389 0.05403 0.09464 0.09477 Eigenvalues --- 0.12926 0.12932 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21975 Eigenvalues --- 0.22000 0.22000 0.27640 0.31868 0.31921 Eigenvalues --- 0.33539 0.33665 0.34005 0.34023 0.34549 Eigenvalues --- 0.34767 0.34965 0.35012 0.35166 0.35175 Eigenvalues --- 0.58612 0.58662 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014642 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R2 2.08115 0.00000 0.00000 0.00001 0.00001 2.08116 R3 2.84288 0.00000 0.00000 -0.00001 -0.00001 2.84287 R4 2.92932 -0.00001 0.00000 -0.00002 -0.00002 2.92930 R5 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R6 2.52015 -0.00001 0.00000 -0.00001 -0.00001 2.52014 R7 2.05732 0.00000 0.00000 0.00001 0.00001 2.05733 R8 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R9 2.07292 0.00000 0.00000 0.00001 0.00001 2.07293 R10 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R11 2.84385 0.00000 0.00000 -0.00001 -0.00001 2.84385 R12 2.06414 0.00000 0.00000 0.00001 0.00001 2.06415 R13 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R14 2.05656 0.00000 0.00000 0.00001 0.00001 2.05657 R15 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 A1 1.85943 0.00000 0.00000 -0.00001 -0.00001 1.85942 A2 1.91405 0.00000 0.00000 0.00001 0.00001 1.91405 A3 1.90481 0.00000 0.00000 -0.00001 -0.00001 1.90479 A4 1.91113 0.00000 0.00000 0.00004 0.00004 1.91117 A5 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A6 1.98034 0.00000 0.00000 -0.00002 -0.00002 1.98032 A7 2.02186 0.00000 0.00000 0.00000 0.00000 2.02186 A8 2.18050 0.00000 0.00000 0.00000 0.00000 2.18049 A9 2.08075 0.00000 0.00000 0.00001 0.00001 2.08076 A10 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A11 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A12 2.03198 0.00000 0.00000 -0.00001 -0.00001 2.03198 A13 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A14 1.88195 0.00000 0.00000 -0.00001 -0.00001 1.88193 A15 1.98058 0.00000 0.00000 -0.00001 -0.00001 1.98057 A16 1.86620 0.00000 0.00000 -0.00001 -0.00001 1.86619 A17 1.91862 0.00000 0.00000 0.00003 0.00003 1.91865 A18 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A19 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A20 2.18999 0.00000 0.00000 0.00002 0.00002 2.19001 A21 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 A22 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A23 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A24 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 D1 3.13143 0.00000 0.00000 -0.00006 -0.00006 3.13137 D2 0.00343 0.00000 0.00000 -0.00013 -0.00013 0.00330 D3 -1.11729 0.00000 0.00000 -0.00005 -0.00005 -1.11734 D4 2.03790 0.00000 0.00000 -0.00012 -0.00012 2.03777 D5 0.99652 0.00000 0.00000 -0.00004 -0.00004 0.99648 D6 -2.13148 0.00000 0.00000 -0.00011 -0.00011 -2.13159 D7 -1.14746 0.00000 0.00000 -0.00014 -0.00014 -1.14760 D8 0.87645 0.00000 0.00000 -0.00016 -0.00016 0.87629 D9 2.98573 0.00000 0.00000 -0.00018 -0.00018 2.98556 D10 3.11816 0.00000 0.00000 -0.00012 -0.00012 3.11804 D11 -1.14112 0.00000 0.00000 -0.00013 -0.00013 -1.14125 D12 0.96817 0.00000 0.00000 -0.00015 -0.00015 0.96802 D13 0.99257 0.00000 0.00000 -0.00016 -0.00016 0.99241 D14 3.01648 0.00000 0.00000 -0.00017 -0.00017 3.01630 D15 -1.15742 0.00000 0.00000 -0.00019 -0.00019 -1.15761 D16 -0.00714 0.00000 0.00000 0.00002 0.00002 -0.00712 D17 3.13823 0.00000 0.00000 0.00009 0.00009 3.13832 D18 -3.13472 0.00000 0.00000 -0.00005 -0.00005 -3.13477 D19 0.01065 0.00000 0.00000 0.00002 0.00002 0.01067 D20 -1.05171 0.00000 0.00000 -0.00010 -0.00010 -1.05181 D21 2.08454 0.00000 0.00000 -0.00005 -0.00005 2.08449 D22 3.08621 0.00000 0.00000 -0.00012 -0.00012 3.08609 D23 -0.06072 0.00000 0.00000 -0.00007 -0.00007 -0.06079 D24 1.04586 0.00000 0.00000 -0.00013 -0.00013 1.04573 D25 -2.10107 0.00000 0.00000 -0.00008 -0.00008 -2.10115 D26 0.00276 0.00000 0.00000 0.00001 0.00001 0.00277 D27 3.13878 0.00000 0.00000 -0.00005 -0.00005 3.13873 D28 3.13885 0.00000 0.00000 0.00005 0.00005 3.13890 D29 -0.00832 0.00000 0.00000 -0.00001 -0.00001 -0.00832 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.597872D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1013 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5501 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0904 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3336 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R8 R(6,8) 1.087 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0969 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5049 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0923 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3338 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.5378 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6668 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.1374 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4998 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.2932 -DE/DX = 0.0 ! ! A6 A(4,1,9) 113.465 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.8442 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.9333 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.218 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.7328 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8428 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.4242 -DE/DX = 0.0 ! ! A13 A(1,9,10) 109.436 -DE/DX = 0.0 ! ! A14 A(1,9,11) 107.8276 -DE/DX = 0.0 ! ! A15 A(1,9,12) 113.479 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9253 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9287 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0151 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5863 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.4772 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9357 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6045 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8621 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5327 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4179 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1965 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -64.0158 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 116.7628 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 57.0963 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -122.1251 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -65.7448 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 50.2168 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 171.0699 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 178.6573 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -65.3811 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 55.4719 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 56.8698 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 172.8314 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -66.3155 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.4092 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 179.8074 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.6063 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 0.6103 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) -60.2586 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) 119.4353 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 176.8269 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -3.4792 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 59.9235 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -120.3826 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.1583 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.839 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8429 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713826 0.944523 -0.242760 2 1 0 1.365937 1.653178 0.282770 3 1 0 0.573788 1.342482 -1.260045 4 6 0 1.383767 -0.400385 -0.317466 5 1 0 0.815664 -1.187481 -0.814157 6 6 0 2.586388 -0.683418 0.184628 7 1 0 3.185804 0.069203 0.694044 8 1 0 3.022187 -1.675958 0.104480 9 6 0 -0.667474 0.907867 0.459783 10 1 0 -0.553215 0.491249 1.468077 11 1 0 -1.012237 1.945755 0.579255 12 6 0 -1.706983 0.130478 -0.301674 13 1 0 -1.934157 0.502191 -1.303336 14 6 0 -2.346340 -0.951294 0.145621 15 1 0 -2.151999 -1.360147 1.135285 16 1 0 -3.090867 -1.467097 -0.455170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097097 0.000000 3 H 1.101295 1.761905 0.000000 4 C 1.504387 2.139561 2.140586 0.000000 5 H 2.209594 3.094413 2.580316 1.090396 0.000000 6 C 2.517805 2.637956 3.200298 1.333605 2.094544 7 H 2.784683 2.447456 3.501761 2.119199 3.077578 8 H 3.509420 3.722647 4.119171 2.118855 2.439518 9 C 1.550129 2.172920 2.165047 2.554061 2.865851 10 H 2.176652 2.537356 3.072032 2.781200 3.146515 11 H 2.158117 2.414377 2.502486 3.471213 3.885870 12 C 2.554693 3.478941 2.754877 3.136049 2.891955 13 H 2.886571 3.838115 2.645326 3.577038 3.264323 14 C 3.620715 4.536858 3.970447 3.798901 3.312888 15 H 3.927272 4.709860 4.524569 3.941227 3.554879 16 H 4.509625 5.490335 4.687350 4.602085 3.932943 6 7 8 9 10 6 C 0.000000 7 H 1.088688 0.000000 8 H 1.086959 1.849309 0.000000 9 C 3.632563 3.950441 4.518406 0.000000 10 H 3.589456 3.841551 4.397691 1.096942 0.000000 11 H 4.474191 4.599801 5.442315 1.100158 1.765303 12 C 4.396811 4.993453 5.078703 1.504902 2.143211 13 H 4.904593 5.512804 5.593892 2.208540 3.096425 14 C 4.940150 5.652150 5.417371 2.524632 2.654264 15 H 4.879961 5.543453 5.285309 2.793565 2.468710 16 H 5.766690 6.563346 6.142171 3.514317 3.738138 11 12 13 14 15 11 H 0.000000 12 C 2.133996 0.000000 13 H 2.545184 1.092294 0.000000 14 C 3.218814 1.333822 2.093320 0.000000 15 H 3.540793 2.117747 3.076139 1.088285 0.000000 16 H 4.127747 2.119184 2.436280 1.086887 1.849989 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 0.713826 0.944523 -0.242760 2 1 0 1.365937 1.653178 0.282770 3 1 0 0.573788 1.342482 -1.260045 4 6 0 1.383767 -0.400385 -0.317466 5 1 0 0.815664 -1.187481 -0.814157 6 6 0 2.586388 -0.683418 0.184628 7 1 0 3.185804 0.069203 0.694044 8 1 0 3.022187 -1.675958 0.104480 9 6 0 -0.667474 0.907867 0.459783 10 1 0 -0.553215 0.491249 1.468077 11 1 0 -1.012237 1.945755 0.579255 12 6 0 -1.706983 0.130478 -0.301674 13 1 0 -1.934157 0.502191 -1.303336 14 6 0 -2.346340 -0.951294 0.145621 15 1 0 -2.151999 -1.360147 1.135285 16 1 0 -3.090867 -1.467097 -0.455170 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057681 1.8562644 1.6103309 1\1\GINC-CX1-15-30-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\07-Dec-201 2\0\\# opt b3lyp/6-31g(d) scrf=check geom=connectivity\\Title Card Req uired\\0,1\C,0.713826,0.944523,-0.24276\H,1.365937,1.653178,0.28277\H, 0.573788,1.342482,-1.260045\C,1.383767,-0.400385,-0.317466\H,0.815664, -1.187481,-0.814157\C,2.586388,-0.683418,0.184628\H,3.185804,0.069203, 0.694044\H,3.022187,-1.675958,0.10448\C,-0.667474,0.907867,0.459783\H, -0.553215,0.491249,1.468077\H,-1.012237,1.945755,0.579255\C,-1.706983, 0.130478,-0.301674\H,-1.934157,0.502191,-1.303336\C,-2.34634,-0.951294 ,0.145621\H,-2.151999,-1.360147,1.135285\H,-3.090867,-1.467097,-0.4551 7\\Version=EM64L-G09RevC.01\State=1-A\HF=-234.6113293\RMSD=9.032e-09\R MSF=3.802e-06\Dipole=-0.0595129,0.1407248,-0.0303128\Quadrupole=-0.833 8193,0.8757137,-0.0418945,0.5019366,1.1936449,-0.0351524\PG=C01 [X(C6H 10)]\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 42.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 13:13:44 2012.