Entering Link 1 = C:\G09W\l1.exe PID= 2832. 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. 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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: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 2\Mini p roject\Ethane\Input\Eclipsed\Opt 1\eclipsed input 1.chk ----------------------------------------- # opt=loose b3lyp/3-21g geom=connectivity ----------------------------------------- 1/7=-1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=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; 1/7=-1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=-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; -------------- eclipsed opt 1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.49351 -2.48052 0. C 3.99376 -2.48052 0. H 2.09839 -2.48049 1.04493 H 2.09817 -1.57561 -0.52237 H 2.09811 -3.3854 -0.52236 H 4.38926 -2.48049 1.04468 H 4.38878 -3.38548 -0.52257 H 4.3888 -1.57558 -0.5226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,5) 1.1171 estimate D2E/DX2 ! ! R5 R(2,6) 1.117 estimate D2E/DX2 ! ! R6 R(2,7) 1.1172 estimate D2E/DX2 ! ! R7 R(2,8) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7128 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7248 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.7282 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.191 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.193 estimate D2E/DX2 ! ! A7 A(1,2,6) 110.7359 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.7071 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.7081 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.1971 estimate D2E/DX2 ! ! A11 A(6,2,8) 108.1957 estimate D2E/DX2 ! ! A12 A(7,2,8) 108.1987 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 120.0058 estimate D2E/DX2 ! ! D3 D(3,1,2,8) -120.0047 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 119.9945 estimate D2E/DX2 ! ! D5 D(4,1,2,7) -119.9997 estimate D2E/DX2 ! ! D6 D(4,1,2,8) -0.0101 estimate D2E/DX2 ! ! D7 D(5,1,2,6) -119.9983 estimate D2E/DX2 ! ! D8 D(5,1,2,7) 0.0075 estimate D2E/DX2 ! ! D9 D(5,1,2,8) 119.997 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493507 -2.480519 0.000000 2 6 0 3.993757 -2.480519 0.000000 3 1 0 2.098393 -2.480489 1.044931 4 1 0 2.098171 -1.575612 -0.522368 5 1 0 2.098112 -3.385397 -0.522361 6 1 0 4.389257 -2.480489 1.044679 7 1 0 4.388779 -3.385482 -0.522568 8 1 0 4.388797 -1.575583 -0.522598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117137 2.164321 0.000000 4 H 1.117146 2.164479 1.809759 0.000000 5 H 1.117140 2.164517 1.809769 1.809785 0.000000 6 H 2.164537 1.117038 2.290864 2.919506 2.919558 7 H 2.164276 1.117174 2.919235 2.919335 2.290667 8 H 2.164288 1.117173 2.919238 2.290626 2.919360 6 7 8 6 H 0.000000 7 H 1.809772 0.000000 8 H 1.809755 1.809899 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 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 0.750109 0.000002 0.000014 2 6 0 -0.750141 0.000002 0.000018 3 1 0 1.145227 -0.077306 1.042080 4 1 0 1.145443 -0.863795 -0.587848 5 1 0 1.145503 0.941034 -0.453997 6 1 0 -1.145637 -0.077287 1.041836 7 1 0 -1.145164 0.941134 -0.454190 8 1 0 -1.145183 -0.863806 -0.588072 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.4292928 20.4289750 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0877016807 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 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= 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) Virtual (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=1049041. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.3923505597 A.U. after 10 cycles Convg = 0.2783D-08 -V/T = 2.0107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.10959 -10.10860 -0.75283 -0.60059 -0.43388 Alpha occ. eigenvalues -- -0.43388 -0.36768 -0.32989 -0.32988 Alpha virt. eigenvalues -- 0.12251 0.13798 0.13800 0.18411 0.25522 Alpha virt. eigenvalues -- 0.25524 0.26855 0.71342 0.71346 0.72418 Alpha virt. eigenvalues -- 0.81088 0.89851 0.89854 0.97228 1.02150 Alpha virt. eigenvalues -- 1.02153 1.06201 1.06202 1.10701 1.64503 Alpha virt. eigenvalues -- 2.06830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325931 0.242300 0.372926 0.372947 0.372951 -0.043799 2 C 0.242300 5.325912 -0.043835 -0.043815 -0.043809 0.372961 3 H 0.372926 -0.043835 0.541444 -0.026124 -0.026124 -0.009055 4 H 0.372947 -0.043815 -0.026124 0.541419 -0.026129 0.002785 5 H 0.372951 -0.043809 -0.026124 -0.026129 0.541408 0.002785 6 H -0.043799 0.372961 -0.009055 0.002785 0.002785 0.541349 7 H -0.043840 0.372938 0.002789 0.002787 -0.009059 -0.026125 8 H -0.043839 0.372938 0.002789 -0.009060 0.002787 -0.026127 7 8 1 C -0.043840 -0.043839 2 C 0.372938 0.372938 3 H 0.002789 0.002789 4 H 0.002787 -0.009060 5 H -0.009059 0.002787 6 H -0.026125 -0.026127 7 H 0.541435 -0.026109 8 H -0.026109 0.541436 Mulliken atomic charges: 1 1 C -0.555577 2 C -0.555590 3 H 0.185191 4 H 0.185190 5 H 0.185190 6 H 0.185226 7 H 0.185184 8 H 0.185186 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000006 2 C 0.000006 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.0981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5468 YY= -14.7452 ZZ= -14.7454 XY= 0.0001 XZ= -0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5343 YY= 0.2673 ZZ= 0.2671 XY= 0.0001 XZ= -0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.2744 ZZZ= 1.2150 XYY= 0.0003 XXY= 0.0000 XXZ= 0.0007 XZZ= -0.0005 YZZ= -0.2744 YYZ= -1.2149 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.4316 YYYY= -28.3188 ZZZZ= -28.3173 XXXY= 0.0006 XXXZ= -0.0038 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -0.0010 ZZZY= 0.0000 XXYY= -18.5236 XXZZ= -18.5230 YYZZ= -9.4392 XXYZ= -0.0002 YYXZ= -0.0003 ZZXY= 0.0001 N-N= 4.208770168067D+01 E-N=-2.669975429479D+02 KE= 7.855157440913D+01 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 -0.037588753 0.000001275 0.000053975 2 6 0.037546937 -0.000011724 -0.000118387 3 1 0.000552548 0.000006476 -0.014436906 4 1 0.000562684 -0.012504608 0.007213690 5 1 0.000573720 0.012501414 0.007219181 6 1 -0.000574883 0.000006154 -0.014385336 7 1 -0.000538137 0.012526383 0.007230869 8 1 -0.000534115 -0.012525370 0.007222914 ------------------------------------------------------------------- Cartesian Forces: Max 0.037588753 RMS 0.013030378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035899802 RMS 0.009790297 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00763 0.05838 0.05838 0.05840 0.05841 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.323511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.90807063D-03 EMin= 7.62640418D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05302445 RMS(Int)= 0.00075034 Iteration 2 RMS(Cart)= 0.00078443 RMS(Int)= 0.00022975 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00022975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.03590 0.00000 0.10800 0.10800 2.94306 R2 2.11108 -0.01370 0.00000 -0.04183 -0.04183 2.06925 R3 2.11110 -0.01370 0.00000 -0.04184 -0.04184 2.06926 R4 2.11109 -0.01370 0.00000 -0.04185 -0.04185 2.06924 R5 2.11090 -0.01366 0.00000 -0.04169 -0.04169 2.06920 R6 2.11115 -0.01372 0.00000 -0.04190 -0.04190 2.06925 R7 2.11115 -0.01371 0.00000 -0.04188 -0.04188 2.06927 A1 1.93230 0.00464 0.00000 0.02747 0.02710 1.95941 A2 1.93251 0.00462 0.00000 0.02737 0.02700 1.95952 A3 1.93257 0.00461 0.00000 0.02727 0.02690 1.95948 A4 1.88829 -0.00484 0.00000 -0.02862 -0.02895 1.85933 A5 1.88831 -0.00483 0.00000 -0.02858 -0.02892 1.85939 A6 1.88832 -0.00483 0.00000 -0.02861 -0.02894 1.85938 A7 1.93271 0.00457 0.00000 0.02701 0.02664 1.95935 A8 1.93220 0.00467 0.00000 0.02766 0.02728 1.95949 A9 1.93222 0.00467 0.00000 0.02767 0.02730 1.95952 A10 1.88840 -0.00483 0.00000 -0.02863 -0.02896 1.85944 A11 1.88837 -0.00483 0.00000 -0.02865 -0.02899 1.85939 A12 1.88842 -0.00487 0.00000 -0.02875 -0.02909 1.85933 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 2.09450 -0.00001 0.00000 -0.00009 -0.00010 2.09440 D3 -2.09448 0.00001 0.00000 0.00009 0.00009 -2.09439 D4 2.09430 0.00000 0.00000 0.00002 0.00002 2.09432 D5 -2.09439 0.00000 0.00000 -0.00005 -0.00006 -2.09445 D6 -0.00018 0.00001 0.00000 0.00013 0.00013 -0.00005 D7 -2.09437 0.00000 0.00000 -0.00004 -0.00004 -2.09441 D8 0.00013 -0.00001 0.00000 -0.00012 -0.00012 0.00001 D9 2.09434 0.00000 0.00000 0.00006 0.00007 2.09441 Item Value Threshold Converged? Maximum Force 0.035900 0.002500 NO RMS Force 0.009790 0.001667 NO Maximum Displacement 0.091592 0.010000 NO RMS Displacement 0.052486 0.006667 NO Predicted change in Energy=-4.594608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.464903 -2.480508 0.000046 2 6 0 4.022301 -2.480525 -0.000150 3 1 0 2.050132 -2.480481 1.013451 4 1 0 2.049837 -1.602933 -0.506530 5 1 0 2.049863 -3.358076 -0.506537 6 1 0 4.437261 -2.480491 1.013152 7 1 0 4.437209 -3.358100 -0.506846 8 1 0 4.437265 -1.602980 -0.506871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557399 0.000000 3 H 1.095000 2.217395 0.000000 4 H 1.095005 2.217477 1.755115 0.000000 5 H 1.094994 2.217440 1.755146 1.755143 0.000000 6 H 2.217336 1.094976 2.387129 2.962994 2.962985 7 H 2.217454 1.095001 2.963048 2.963134 2.387346 8 H 2.217483 1.095009 2.963071 2.387428 2.963115 6 7 8 6 H 0.000000 7 H 1.755161 0.000000 8 H 1.755134 1.755120 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 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 -0.778697 0.000014 0.000007 2 6 0 0.778702 0.000000 -0.000002 3 1 0 -1.193606 -0.811521 -0.606859 4 1 0 -1.193704 -0.119826 1.006209 5 1 0 -1.193657 0.931316 -0.399361 6 1 0 1.193523 -0.811553 -0.606860 7 1 0 1.193689 0.931300 -0.399367 8 1 0 1.193724 -0.119802 1.006204 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3917114 19.2355333 19.2354428 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7665717205 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 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= 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. 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=1049041. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.3960310382 A.U. after 11 cycles Convg = 0.2592D-08 -V/T = 2.0101 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 -0.003755023 0.000002407 -0.000012912 2 6 0.003747487 0.000001537 -0.000027112 3 1 0.002511932 -0.000001208 0.001229051 4 1 0.002519578 0.001061851 -0.000610044 5 1 0.002509081 -0.001063584 -0.000611058 6 1 -0.002498591 -0.000000559 0.001239428 7 1 -0.002512851 -0.001063142 -0.000603975 8 1 -0.002521614 0.001062698 -0.000603378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003755023 RMS 0.001768400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003785569 RMS 0.001938837 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.68D-03 DEPred=-4.59D-03 R= 8.01D-01 SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3319D-01 Trust test= 8.01D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05563 0.05563 0.05564 0.05564 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18244 0.31207 0.31852 0.31853 0.31855 Eigenvalues --- 0.31856 0.31864 0.345381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.91404401D-04 EMin= 7.62640418D-03 Quartic linear search produced a step of -0.13993. Iteration 1 RMS(Cart)= 0.01416261 RMS(Int)= 0.00010210 Iteration 2 RMS(Cart)= 0.00011304 RMS(Int)= 0.00002196 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94306 -0.00379 -0.01511 0.00854 -0.00658 2.93648 R2 2.06925 0.00019 0.00585 -0.00670 -0.00084 2.06840 R3 2.06926 0.00018 0.00585 -0.00672 -0.00087 2.06839 R4 2.06924 0.00018 0.00586 -0.00671 -0.00085 2.06839 R5 2.06920 0.00020 0.00583 -0.00664 -0.00080 2.06840 R6 2.06925 0.00018 0.00586 -0.00673 -0.00086 2.06839 R7 2.06927 0.00018 0.00586 -0.00674 -0.00088 2.06839 A1 1.95941 -0.00262 -0.00379 -0.00952 -0.01334 1.94606 A2 1.95952 -0.00263 -0.00378 -0.00957 -0.01338 1.94613 A3 1.95948 -0.00261 -0.00376 -0.00949 -0.01329 1.94618 A4 1.85933 0.00288 0.00405 0.01045 0.01447 1.87380 A5 1.85939 0.00287 0.00405 0.01044 0.01445 1.87385 A6 1.85938 0.00288 0.00405 0.01048 0.01450 1.87388 A7 1.95935 -0.00261 -0.00373 -0.00954 -0.01330 1.94605 A8 1.95949 -0.00262 -0.00382 -0.00945 -0.01330 1.94619 A9 1.95952 -0.00263 -0.00382 -0.00953 -0.01339 1.94613 A10 1.85944 0.00287 0.00405 0.01040 0.01442 1.87386 A11 1.85939 0.00287 0.00406 0.01041 0.01443 1.87381 A12 1.85933 0.00288 0.00407 0.01049 0.01453 1.87386 D1 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 D2 2.09440 0.00000 0.00001 -0.00003 -0.00001 2.09438 D3 -2.09439 0.00000 -0.00001 0.00007 0.00005 -2.09433 D4 2.09432 0.00000 0.00000 -0.00004 -0.00004 2.09428 D5 -2.09445 0.00000 0.00001 -0.00006 -0.00005 -2.09450 D6 -0.00005 0.00000 -0.00002 0.00004 0.00002 -0.00003 D7 -2.09441 0.00000 0.00001 -0.00002 -0.00001 -2.09442 D8 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 D9 2.09441 0.00000 -0.00001 0.00006 0.00005 2.09446 Item Value Threshold Converged? Maximum Force 0.003786 0.002500 NO RMS Force 0.001939 0.001667 NO Maximum Displacement 0.029319 0.010000 NO RMS Displacement 0.014243 0.006667 NO Predicted change in Energy=-2.368101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466638 -2.480520 0.000031 2 6 0 4.020557 -2.480537 -0.000163 3 1 0 2.065589 -2.480479 1.018464 4 1 0 2.065339 -1.598571 -0.509043 5 1 0 2.065271 -3.362429 -0.509053 6 1 0 4.421844 -2.480484 1.018174 7 1 0 4.421782 -3.362460 -0.509334 8 1 0 4.421750 -1.598612 -0.509362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553919 0.000000 3 H 1.094553 2.204427 0.000000 4 H 1.094547 2.204473 1.763814 0.000000 5 H 1.094543 2.204506 1.763843 1.763859 0.000000 6 H 2.204416 1.094551 2.356255 2.943345 2.943414 7 H 2.204509 1.094543 2.943417 2.943490 2.356511 8 H 2.204475 1.094546 2.943372 2.356411 2.943475 6 7 8 6 H 0.000000 7 H 1.763849 0.000000 8 H 1.763821 1.763848 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 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 0.776959 0.000013 -0.000011 2 6 0 -0.776960 0.000012 -0.000008 3 1 0 1.178137 -0.421959 0.926834 4 1 0 1.178203 -0.591729 -0.828791 5 1 0 1.178252 1.013615 -0.097993 6 1 0 -1.178118 -0.421982 0.926834 7 1 0 -1.178260 1.013612 -0.097974 8 1 0 -1.178208 -0.591707 -0.828802 --------------------------------------------------------------------- Rotational constants (GHZ): 80.5905475 19.4246234 19.4245081 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8585834997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 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= 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. 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=1049041. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.3963079026 A.U. after 11 cycles Convg = 0.2236D-08 -V/T = 2.0099 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 -0.002624884 -0.000004086 0.000019600 2 6 0.002623566 -0.000004138 0.000018917 3 1 0.000388177 -0.000001388 0.000277479 4 1 0.000394068 0.000246306 -0.000149889 5 1 0.000402735 -0.000240932 -0.000148213 6 1 -0.000385807 -0.000001096 0.000277483 7 1 -0.000403420 -0.000242077 -0.000146783 8 1 -0.000394435 0.000247410 -0.000148594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624884 RMS 0.000795556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001439904 RMS 0.000414417 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.77D-04 DEPred=-2.37D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 4.87D-02 DXNew= 8.4853D-01 1.4606D-01 Trust test= 1.17D+00 RLast= 4.87D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05699 0.05699 0.05700 0.05700 Eigenvalues --- 0.13769 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.31124 0.31852 0.31853 0.31855 Eigenvalues --- 0.31856 0.31864 0.372541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.81815523D-05 EMin= 7.62640413D-03 Quartic linear search produced a step of 0.16167. Iteration 1 RMS(Cart)= 0.00224990 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00001248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93648 0.00144 -0.00106 0.00722 0.00616 2.94264 R2 2.06840 0.00012 -0.00014 0.00012 -0.00001 2.06839 R3 2.06839 0.00012 -0.00014 0.00015 0.00001 2.06841 R4 2.06839 0.00012 -0.00014 0.00012 -0.00002 2.06837 R5 2.06840 0.00012 -0.00013 0.00012 -0.00001 2.06839 R6 2.06839 0.00012 -0.00014 0.00012 -0.00002 2.06837 R7 2.06839 0.00012 -0.00014 0.00016 0.00001 2.06841 A1 1.94606 -0.00044 -0.00216 -0.00116 -0.00334 1.94272 A2 1.94613 -0.00046 -0.00216 -0.00136 -0.00354 1.94259 A3 1.94618 -0.00047 -0.00215 -0.00147 -0.00364 1.94254 A4 1.87380 0.00048 0.00234 0.00147 0.00379 1.87759 A5 1.87385 0.00049 0.00234 0.00146 0.00378 1.87763 A6 1.87388 0.00049 0.00234 0.00135 0.00367 1.87755 A7 1.94605 -0.00043 -0.00215 -0.00115 -0.00332 1.94273 A8 1.94619 -0.00047 -0.00215 -0.00147 -0.00364 1.94254 A9 1.94613 -0.00046 -0.00216 -0.00136 -0.00355 1.94259 A10 1.87386 0.00049 0.00233 0.00146 0.00377 1.87763 A11 1.87381 0.00048 0.00233 0.00146 0.00377 1.87759 A12 1.87386 0.00049 0.00235 0.00136 0.00369 1.87755 D1 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 2.09438 0.00000 0.00000 0.00006 0.00006 2.09444 D3 -2.09433 -0.00001 0.00001 -0.00015 -0.00014 -2.09447 D4 2.09428 0.00001 -0.00001 0.00014 0.00013 2.09441 D5 -2.09450 0.00001 -0.00001 0.00020 0.00020 -2.09430 D6 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D7 -2.09442 0.00000 0.00000 -0.00007 -0.00008 -2.09449 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 2.09446 -0.00001 0.00001 -0.00022 -0.00021 2.09425 Item Value Threshold Converged? Maximum Force 0.001440 0.002500 YES RMS Force 0.000414 0.001667 YES Maximum Displacement 0.003944 0.010000 YES RMS Displacement 0.002254 0.006667 YES Predicted change in Energy=-1.483028D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5539 -DE/DX = 0.0014 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0945 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.0945 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0946 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0945 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.0945 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 111.5012 -DE/DX = -0.0004 ! ! A2 A(2,1,4) 111.5052 -DE/DX = -0.0005 ! ! A3 A(2,1,5) 111.508 -DE/DX = -0.0005 ! ! A4 A(3,1,4) 107.3609 -DE/DX = 0.0005 ! ! A5 A(3,1,5) 107.3637 -DE/DX = 0.0005 ! ! A6 A(4,1,5) 107.3654 -DE/DX = 0.0005 ! ! A7 A(1,2,6) 111.5003 -DE/DX = -0.0004 ! ! A8 A(1,2,7) 111.5083 -DE/DX = -0.0005 ! ! A9 A(1,2,8) 111.5053 -DE/DX = -0.0005 ! ! A10 A(6,2,7) 107.3643 -DE/DX = 0.0005 ! ! A11 A(6,2,8) 107.3616 -DE/DX = 0.0005 ! ! A12 A(7,2,8) 107.3645 -DE/DX = 0.0005 ! ! D1 D(3,1,2,6) -0.0012 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 119.9994 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) -119.9963 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 119.9935 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) -120.006 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) -120.0013 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) -0.0008 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) 120.0035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466638 -2.480520 0.000031 2 6 0 4.020557 -2.480537 -0.000163 3 1 0 2.065589 -2.480479 1.018464 4 1 0 2.065339 -1.598571 -0.509043 5 1 0 2.065271 -3.362429 -0.509053 6 1 0 4.421844 -2.480484 1.018174 7 1 0 4.421782 -3.362460 -0.509334 8 1 0 4.421750 -1.598612 -0.509362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553919 0.000000 3 H 1.094553 2.204427 0.000000 4 H 1.094547 2.204473 1.763814 0.000000 5 H 1.094543 2.204506 1.763843 1.763859 0.000000 6 H 2.204416 1.094551 2.356255 2.943345 2.943414 7 H 2.204509 1.094543 2.943417 2.943490 2.356511 8 H 2.204475 1.094546 2.943372 2.356411 2.943475 6 7 8 6 H 0.000000 7 H 1.763849 0.000000 8 H 1.763821 1.763848 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 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 0.776959 0.000013 -0.000011 2 6 0 -0.776960 0.000012 -0.000008 3 1 0 1.178137 -0.421959 0.926834 4 1 0 1.178203 -0.591729 -0.828791 5 1 0 1.178252 1.013615 -0.097993 6 1 0 -1.178118 -0.421982 0.926834 7 1 0 -1.178260 1.013612 -0.097974 8 1 0 -1.178208 -0.591707 -0.828802 --------------------------------------------------------------------- Rotational constants (GHZ): 80.5905475 19.4246234 19.4245081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.10621 -10.10545 -0.74451 -0.61418 -0.42992 Alpha occ. eigenvalues -- -0.42992 -0.36346 -0.33804 -0.33803 Alpha virt. eigenvalues -- 0.13098 0.15073 0.15074 0.18326 0.25081 Alpha virt. eigenvalues -- 0.25730 0.25731 0.69032 0.69033 0.75333 Alpha virt. eigenvalues -- 0.78684 0.89587 0.89593 0.99680 1.04384 Alpha virt. eigenvalues -- 1.04386 1.06821 1.06821 1.13171 1.65452 Alpha virt. eigenvalues -- 2.04613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301027 0.268814 0.372035 0.372033 0.372036 -0.037769 2 C 0.268814 5.301027 -0.037767 -0.037763 -0.037758 0.372035 3 H 0.372035 -0.037767 0.535140 -0.028980 -0.028976 -0.006925 4 H 0.372033 -0.037763 -0.028980 0.535130 -0.028974 0.002295 5 H 0.372036 -0.037758 -0.028976 -0.028974 0.535118 0.002294 6 H -0.037769 0.372035 -0.006925 0.002295 0.002294 0.535138 7 H -0.037758 0.372036 0.002294 0.002294 -0.006921 -0.028975 8 H -0.037763 0.372033 0.002295 -0.006922 0.002294 -0.028979 7 8 1 C -0.037758 -0.037763 2 C 0.372036 0.372033 3 H 0.002294 0.002295 4 H 0.002294 -0.006922 5 H -0.006921 0.002294 6 H -0.028975 -0.028979 7 H 0.535118 -0.028975 8 H -0.028975 0.535129 Mulliken atomic charges: 1 1 C -0.572657 2 C -0.572657 3 H 0.190884 4 H 0.190887 5 H 0.190885 6 H 0.190885 7 H 0.190885 8 H 0.190887 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 110.9757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0434 YY= -14.7680 ZZ= -14.7683 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1835 YY= 0.0919 ZZ= 0.0916 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0615 ZZZ= 0.3160 XYY= 0.0000 XXY= 0.0002 XXZ= -0.0002 XZZ= 0.0000 YZZ= -1.0617 YYZ= -0.3158 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.0366 YYYY= -27.5107 ZZZZ= -27.5106 XXXY= -0.0001 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -18.8372 XXZZ= -18.8380 YYZZ= -9.1701 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.185858349967D+01 E-N=-2.665929334357D+02 KE= 7.861622718084D+01 1|1|UNPC-CH-LAPTOP-20|FOpt|RB3LYP|3-21G|C2H6|EM207|07-Dec-2009|0||# op t=loose b3lyp/3-21g geom=connectivity||eclipsed opt 1||0,1|C,2.4666375 394,-2.4805202781,0.0000312001|C,4.0205569247,-2.4805371614,-0.0001628 978|H,2.0655891384,-2.480479446,1.0184641847|H,2.0653388956,-1.5985707 212,-0.5090429571|H,2.0652706572,-3.3624293199,-0.5090527169|H,4.42184 42669,-2.4804840972,1.0181742382|H,4.4217820499,-3.3624603455,-0.50933 39044|H,4.4217500081,-1.5986121506,-0.5093621468||Version=IA32W-G09Rev A.02|State=1-A|HF=-79.3963079|RMSD=2.236e-009|RMSF=7.956e-004|Dipole=- 0.0000001,0.0000126,0.0000373|Quadrupole=-0.1364362,0.0682995,0.068136 6,0.0000004,0.0000029,0.0000709|PG=C01 [X(C2H6)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 12:06:03 2009.