Entering Link 1 = C:\G09W\l1.exe PID= 3332. 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 06-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_Ethane_OPT(6-31G)_STA.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 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=1,6=6,11=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=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; 1/14=-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.77216 H -0.51176 0.88685 1.16205 H 1.02391 -0.00023 1.16205 H -0.51215 -0.88662 1.16205 C 0. 0. -0.77216 H 0.51176 0.88685 -1.16205 H 0.51215 -0.88662 -1.16205 H -1.02391 -0.00023 -1.16205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 estimate D2E/DX2 ! ! R2 R(1,3) 1.0956 estimate D2E/DX2 ! ! R3 R(1,4) 1.0956 estimate D2E/DX2 ! ! R4 R(1,5) 1.5443 estimate D2E/DX2 ! ! R5 R(5,6) 1.0956 estimate D2E/DX2 ! ! R6 R(5,7) 1.0956 estimate D2E/DX2 ! ! R7 R(5,8) 1.0956 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.0621 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.0621 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.846 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.0621 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.846 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.846 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.846 estimate D2E/DX2 ! ! A8 A(1,5,7) 110.846 estimate D2E/DX2 ! ! A9 A(1,5,8) 110.846 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.0621 estimate D2E/DX2 ! ! A11 A(6,5,8) 108.0621 estimate D2E/DX2 ! ! A12 A(7,5,8) 108.0621 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 59.9748 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 179.9748 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -60.0252 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -60.0252 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 59.9748 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 179.9748 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 179.9748 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -60.0252 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 59.9748 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 0.000000 0.000000 0.772160 2 1 0 -0.511760 0.886845 1.162049 3 1 0 1.023911 -0.000225 1.162049 4 1 0 -0.512150 -0.886620 1.162049 5 6 0 0.000000 0.000000 -0.772160 6 1 0 0.511760 0.886845 -1.162049 7 1 0 0.512150 -0.886620 -1.162049 8 1 0 -1.023911 -0.000225 -1.162049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095631 0.000000 3 H 1.095631 1.773466 0.000000 4 H 1.095631 1.773466 1.773466 0.000000 5 C 1.544320 2.188505 2.188505 2.188505 0.000000 6 H 2.188505 2.539493 2.539807 3.097580 1.095631 7 H 2.188505 3.097580 2.539493 2.539807 1.095631 8 H 2.188505 2.539807 3.097580 2.539493 1.095631 6 7 8 6 H 0.000000 7 H 1.773466 0.000000 8 H 1.773466 1.773466 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772160 2 1 0 -0.511760 0.886845 1.162049 3 1 0 1.023911 -0.000225 1.162049 4 1 0 -0.512150 -0.886620 1.162049 5 6 0 0.000000 0.000000 -0.772160 6 1 0 0.511760 0.886845 -1.162049 7 1 0 0.512150 -0.886620 -1.162049 8 1 0 -1.023911 -0.000225 -1.162049 --------------------------------------------------------------------- Rotational constants (GHZ): 79.7180279 19.7068234 19.7068234 Standard basis: 6-31G (6D, 7F) There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9811302729 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 15 NBsUse= 30 1.00D-06 NBFU= 15 15 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 (A2) (A1) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) The electronic state of the initial guess is 1-A1. 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=1049977. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8126679207 A.U. after 9 cycles Convg = 0.4446D-08 -V/T = 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16693 -10.16681 -0.74816 -0.61464 -0.43166 Alpha occ. eigenvalues -- -0.43166 -0.36028 -0.34151 -0.34151 Alpha virt. eigenvalues -- 0.10347 0.15537 0.16474 0.16474 0.18888 Alpha virt. eigenvalues -- 0.18888 0.23513 0.54220 0.56157 0.56157 Alpha virt. eigenvalues -- 0.64640 0.64640 0.66812 0.91390 0.92903 Alpha virt. eigenvalues -- 0.92903 0.97458 0.97458 0.97977 1.09133 Alpha virt. eigenvalues -- 1.44382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034842 0.380795 0.380795 0.380795 0.335098 -0.036883 2 H 0.380795 0.591790 -0.033401 -0.033401 -0.036883 -0.003699 3 H 0.380795 -0.033401 0.591790 -0.033401 -0.036883 -0.003691 4 H 0.380795 -0.033401 -0.033401 0.591790 -0.036883 0.004599 5 C 0.335098 -0.036883 -0.036883 -0.036883 5.034842 0.380795 6 H -0.036883 -0.003699 -0.003691 0.004599 0.380795 0.591790 7 H -0.036883 0.004599 -0.003699 -0.003691 0.380795 -0.033401 8 H -0.036883 -0.003691 0.004599 -0.003699 0.380795 -0.033401 7 8 1 C -0.036883 -0.036883 2 H 0.004599 -0.003691 3 H -0.003699 0.004599 4 H -0.003691 -0.003699 5 C 0.380795 0.380795 6 H -0.033401 -0.033401 7 H 0.591790 -0.033401 8 H -0.033401 0.591790 Mulliken atomic charges: 1 1 C -0.401675 2 H 0.133892 3 H 0.133892 4 H 0.133892 5 C -0.401675 6 H 0.133892 7 H 0.133892 8 H 0.133892 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 110.2734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7824 YY= -14.7824 ZZ= -15.2608 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1595 YY= 0.1595 ZZ= -0.3189 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0006 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0006 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8469 YYYY= -28.8469 ZZZZ= -93.4214 XXXY= 0.0000 XXXZ= 1.1360 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6156 XXZZ= -19.3683 YYZZ= -19.3683 XXYZ= 0.0000 YYXZ= -1.1360 ZZXY= 0.0000 N-N= 4.198113027290D+01 E-N=-2.680571027657D+02 KE= 7.929418736198D+01 Symmetry A KE= 4.088994555287D+01 Symmetry B KE= 3.840424180911D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.005811929 2 1 0.000005296 -0.000012191 0.000903104 3 1 -0.000013206 0.000001509 0.000903104 4 1 0.000007910 0.000010682 0.000903104 5 6 0.000000000 0.000000000 0.005811929 6 1 -0.000005296 -0.000012191 -0.000903104 7 1 -0.000007910 0.000010682 -0.000903104 8 1 0.000013206 0.000001509 -0.000903104 ------------------------------------------------------------------- Cartesian Forces: Max 0.005811929 RMS 0.001737475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003102617 RMS 0.000824095 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.05461 0.05461 0.05461 0.05461 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28140 0.34170 0.34170 0.34170 Eigenvalues --- 0.34170 0.34170 0.341701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.09493434D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00304676 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 ClnCor: largest displacement from symmetrization is 1.23D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07044 0.00031 0.00000 0.00090 0.00090 2.07135 R2 2.07044 0.00031 0.00000 0.00090 0.00090 2.07135 R3 2.07044 0.00031 0.00000 0.00090 0.00090 2.07135 R4 2.91834 -0.00310 0.00000 -0.01102 -0.01102 2.90732 R5 2.07044 0.00031 0.00000 0.00090 0.00090 2.07135 R6 2.07044 0.00031 0.00000 0.00090 0.00090 2.07135 R7 2.07044 0.00031 0.00000 0.00090 0.00090 2.07135 A1 1.88604 -0.00088 0.00000 -0.00548 -0.00549 1.88055 A2 1.88604 -0.00088 0.00000 -0.00548 -0.00549 1.88055 A3 1.93463 0.00084 0.00000 0.00522 0.00521 1.93984 A4 1.88604 -0.00088 0.00000 -0.00548 -0.00549 1.88055 A5 1.93463 0.00084 0.00000 0.00522 0.00521 1.93984 A6 1.93463 0.00084 0.00000 0.00522 0.00521 1.93984 A7 1.93463 0.00084 0.00000 0.00522 0.00521 1.93984 A8 1.93463 0.00084 0.00000 0.00522 0.00521 1.93984 A9 1.93463 0.00084 0.00000 0.00522 0.00521 1.93984 A10 1.88604 -0.00088 0.00000 -0.00548 -0.00549 1.88055 A11 1.88604 -0.00088 0.00000 -0.00548 -0.00549 1.88055 A12 1.88604 -0.00088 0.00000 -0.00548 -0.00549 1.88055 D1 1.04676 0.00000 0.00000 0.00041 0.00041 1.04716 D2 3.14115 0.00000 0.00000 0.00041 0.00041 3.14156 D3 -1.04764 0.00000 0.00000 0.00041 0.00041 -1.04723 D4 -1.04764 0.00000 0.00000 0.00041 0.00041 -1.04723 D5 1.04676 0.00000 0.00000 0.00041 0.00041 1.04716 D6 3.14115 0.00000 0.00000 0.00041 0.00041 3.14156 D7 3.14115 0.00000 0.00000 0.00041 0.00041 3.14156 D8 -1.04764 0.00000 0.00000 0.00041 0.00041 -1.04723 D9 1.04676 0.00000 0.00000 0.00041 0.00041 1.04716 Item Value Threshold Converged? Maximum Force 0.003103 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.005511 0.001800 NO RMS Displacement 0.003045 0.001200 NO Predicted change in Energy=-4.549597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.769244 2 1 0 -0.511141 0.885357 1.164634 3 1 0 1.022312 -0.000017 1.164634 4 1 0 -0.511171 -0.885340 1.164634 5 6 0 0.000000 0.000000 -0.769244 6 1 0 0.511141 0.885357 -1.164634 7 1 0 0.511171 -0.885340 -1.164634 8 1 0 -1.022312 -0.000017 -1.164634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096109 0.000000 3 H 1.096109 1.770696 0.000000 4 H 1.096109 1.770696 1.770696 0.000000 5 C 1.538487 2.187465 2.187465 2.187465 0.000000 6 H 2.187465 2.543728 2.543752 3.099351 1.096109 7 H 2.187465 3.099351 2.543728 2.543752 1.096109 8 H 2.187465 2.543752 3.099351 2.543728 1.096109 6 7 8 6 H 0.000000 7 H 1.770696 0.000000 8 H 1.770696 1.770696 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.769244 2 1 0 -0.511141 0.885357 1.164634 3 1 0 1.022312 -0.000017 1.164634 4 1 0 -0.511171 -0.885340 1.164634 5 6 0 0.000000 0.000000 -0.769244 6 1 0 0.511141 0.885357 -1.164634 7 1 0 0.511171 -0.885340 -1.164634 8 1 0 -1.022312 -0.000017 -1.164634 --------------------------------------------------------------------- Rotational constants (GHZ): 79.9675915 19.7695763 19.7695763 Standard basis: 6-31G (6D, 7F) There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0249439393 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 15 NBsUse= 30 1.00D-06 NBFU= 15 15 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 (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (A2) 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=1049977. SCF Done: E(RB3LYP) = -79.8127289241 A.U. after 6 cycles Convg = 0.2880D-08 -V/T = 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.002106180 2 1 -0.000033524 0.000057839 0.000306881 3 1 0.000066851 0.000000113 0.000306881 4 1 -0.000033328 -0.000057952 0.000306881 5 6 0.000000000 0.000000000 0.002106180 6 1 0.000033524 0.000057839 -0.000306881 7 1 0.000033328 -0.000057952 -0.000306881 8 1 -0.000066851 0.000000113 -0.000306881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002106180 RMS 0.000627955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001185537 RMS 0.000293877 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.10D-05 DEPred=-4.55D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5168D-02 Trust test= 1.34D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05405 0.05405 0.05405 0.05405 Eigenvalues --- 0.12116 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24668 0.33982 0.34170 0.34170 Eigenvalues --- 0.34170 0.34170 0.341701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.21648593D-06. DIIS coeffs: 1.51545 -0.51545 Iteration 1 RMS(Cart)= 0.00129811 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 ClnCor: largest displacement from symmetrization is 6.94D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07135 0.00017 0.00047 0.00031 0.00077 2.07212 R2 2.07135 0.00017 0.00047 0.00031 0.00077 2.07212 R3 2.07135 0.00017 0.00047 0.00031 0.00077 2.07212 R4 2.90732 -0.00119 -0.00568 -0.00076 -0.00644 2.90088 R5 2.07135 0.00017 0.00047 0.00031 0.00077 2.07212 R6 2.07135 0.00017 0.00047 0.00031 0.00077 2.07212 R7 2.07135 0.00017 0.00047 0.00031 0.00077 2.07212 A1 1.88055 -0.00027 -0.00283 0.00025 -0.00260 1.87795 A2 1.88055 -0.00027 -0.00283 0.00025 -0.00260 1.87795 A3 1.93984 0.00026 0.00269 -0.00023 0.00244 1.94228 A4 1.88055 -0.00027 -0.00283 0.00025 -0.00260 1.87795 A5 1.93984 0.00026 0.00269 -0.00023 0.00244 1.94228 A6 1.93984 0.00026 0.00269 -0.00023 0.00244 1.94228 A7 1.93984 0.00026 0.00269 -0.00023 0.00244 1.94228 A8 1.93984 0.00026 0.00269 -0.00023 0.00244 1.94228 A9 1.93984 0.00026 0.00269 -0.00023 0.00244 1.94228 A10 1.88055 -0.00027 -0.00283 0.00025 -0.00260 1.87795 A11 1.88055 -0.00027 -0.00283 0.00025 -0.00260 1.87795 A12 1.88055 -0.00027 -0.00283 0.00025 -0.00260 1.87795 D1 1.04716 0.00000 0.00021 -0.00017 0.00004 1.04721 D2 3.14156 0.00000 0.00021 -0.00017 0.00004 -3.14158 D3 -1.04723 0.00000 0.00021 -0.00017 0.00004 -1.04719 D4 -1.04723 0.00000 0.00021 -0.00017 0.00004 -1.04719 D5 1.04716 0.00000 0.00021 -0.00017 0.00004 1.04721 D6 3.14156 0.00000 0.00021 -0.00017 0.00004 -3.14158 D7 3.14156 0.00000 0.00021 -0.00017 0.00004 -3.14158 D8 -1.04723 0.00000 0.00021 -0.00017 0.00004 -1.04719 D9 1.04716 0.00000 0.00021 -0.00017 0.00004 1.04721 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.003219 0.001800 NO RMS Displacement 0.001298 0.001200 NO Predicted change in Energy=-8.202922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767540 2 1 0 -0.510865 0.884836 1.165576 3 1 0 1.021723 0.000005 1.165576 4 1 0 -0.510858 -0.884840 1.165576 5 6 0 0.000000 0.000000 -0.767540 6 1 0 0.510865 0.884836 -1.165576 7 1 0 0.510858 -0.884840 -1.165576 8 1 0 -1.021723 0.000005 -1.165576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096518 0.000000 3 H 1.096518 1.769676 0.000000 4 H 1.096518 1.769676 1.769676 0.000000 5 C 1.535080 2.186517 2.186517 2.186517 0.000000 6 H 2.186517 2.545232 2.545226 3.099991 1.096518 7 H 2.186517 3.099991 2.545232 2.545226 1.096518 8 H 2.186517 2.545226 3.099991 2.545232 1.096518 6 7 8 6 H 0.000000 7 H 1.769676 0.000000 8 H 1.769676 1.769676 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767540 2 1 0 0.510858 0.884840 1.165576 3 1 0 0.510865 -0.884836 1.165576 4 1 0 -1.021723 -0.000005 1.165576 5 6 0 0.000000 0.000000 -0.767540 6 1 0 1.021723 -0.000005 -1.165576 7 1 0 -0.510865 -0.884836 -1.165576 8 1 0 -0.510858 0.884840 -1.165576 --------------------------------------------------------------------- Rotational constants (GHZ): 80.0597781 19.8108041 19.8108041 Standard basis: 6-31G (6D, 7F) There are 15 symmetry adapted basis functions of A symmetry. There are 15 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0499285036 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 15 NBsUse= 30 1.00D-06 NBFU= 15 15 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 (A1) (A2) (A1) (A2) (?A) (?A) (A1) (?B) (?B) Virtual (A1) (A2) (?A) (?A) (?B) (?B) (A2) (A1) (?A) (?A) (?B) (?B) (A2) (A1) (?A) (?A) (?B) (?B) (A2) (A1) (A2) 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=1049977. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RB3LYP) = -79.8127361564 A.U. after 8 cycles Convg = 0.8526D-09 -V/T = 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000075427 2 1 0.000003526 -0.000009329 0.000012456 3 1 -0.000009842 0.000001611 0.000012456 4 1 0.000006316 0.000007718 0.000012456 5 6 0.000000000 0.000000000 -0.000075427 6 1 -0.000003526 -0.000009329 -0.000012456 7 1 -0.000006316 0.000007718 -0.000012456 8 1 0.000009842 0.000001611 -0.000012456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075427 RMS 0.000023190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112795 RMS 0.000023638 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.23D-06 DEPred=-8.20D-06 R= 8.82D-01 SS= 1.41D+00 RLast= 1.10D-02 DXNew= 5.0454D-01 3.3043D-02 Trust test= 8.82D-01 RLast= 1.10D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05380 0.05380 0.05380 0.05380 Eigenvalues --- 0.11674 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25960 0.33977 0.34170 0.34170 Eigenvalues --- 0.34170 0.34170 0.341701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.13332965D-08. DIIS coeffs: 0.74469 0.38381 -0.12850 Iteration 1 RMS(Cart)= 0.00020143 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000164 ClnCor: largest displacement from symmetrization is 5.95D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07212 0.00000 -0.00008 0.00007 -0.00001 2.07211 R2 2.07212 0.00000 -0.00008 0.00007 -0.00001 2.07211 R3 2.07212 0.00000 -0.00008 0.00007 -0.00001 2.07211 R4 2.90088 0.00011 0.00023 0.00009 0.00032 2.90120 R5 2.07212 0.00000 -0.00008 0.00007 -0.00001 2.07211 R6 2.07212 0.00000 -0.00008 0.00007 -0.00001 2.07211 R7 2.07212 0.00000 -0.00008 0.00007 -0.00001 2.07211 A1 1.87795 -0.00002 -0.00004 -0.00002 -0.00006 1.87789 A2 1.87795 -0.00002 -0.00004 -0.00002 -0.00006 1.87789 A3 1.94228 0.00001 0.00005 0.00002 0.00006 1.94234 A4 1.87795 -0.00002 -0.00004 -0.00002 -0.00006 1.87789 A5 1.94228 0.00001 0.00005 0.00002 0.00006 1.94234 A6 1.94228 0.00001 0.00005 0.00002 0.00006 1.94234 A7 1.94228 0.00001 0.00005 0.00002 0.00006 1.94234 A8 1.94228 0.00001 0.00005 0.00002 0.00006 1.94234 A9 1.94228 0.00001 0.00005 0.00002 0.00006 1.94234 A10 1.87795 -0.00002 -0.00004 -0.00002 -0.00006 1.87789 A11 1.87795 -0.00002 -0.00004 -0.00002 -0.00006 1.87789 A12 1.87795 -0.00002 -0.00004 -0.00002 -0.00006 1.87789 D1 1.04721 0.00000 0.00004 0.00029 0.00034 1.04754 D2 -3.14158 0.00000 0.00004 0.00029 0.00034 -3.14125 D3 -1.04719 0.00000 0.00004 0.00029 0.00034 -1.04685 D4 -1.04719 0.00000 0.00004 0.00029 0.00034 -1.04685 D5 1.04721 0.00000 0.00004 0.00029 0.00034 1.04754 D6 -3.14158 0.00000 0.00004 0.00029 0.00034 -3.14125 D7 -3.14158 0.00000 0.00004 0.00029 0.00034 -3.14125 D8 -1.04719 0.00000 0.00004 0.00029 0.00034 -1.04685 D9 1.04721 0.00000 0.00004 0.00029 0.00034 1.04754 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-3.136641D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5351 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0965 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0965 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5986 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5986 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.2846 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5986 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2846 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.2846 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2846 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.2846 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.2846 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.5986 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.5986 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.5986 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.0005 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -179.9995 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -59.9995 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -59.9995 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.0005 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -179.9995 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.9995 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.9995 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 60.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767540 2 1 0 -0.510865 0.884836 1.165576 3 1 0 1.021723 0.000005 1.165576 4 1 0 -0.510858 -0.884840 1.165576 5 6 0 0.000000 0.000000 -0.767540 6 1 0 0.510865 0.884836 -1.165576 7 1 0 0.510858 -0.884840 -1.165576 8 1 0 -1.021723 0.000005 -1.165576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096518 0.000000 3 H 1.096518 1.769676 0.000000 4 H 1.096518 1.769676 1.769676 0.000000 5 C 1.535080 2.186517 2.186517 2.186517 0.000000 6 H 2.186517 2.545232 2.545226 3.099991 1.096518 7 H 2.186517 3.099991 2.545232 2.545226 1.096518 8 H 2.186517 2.545226 3.099991 2.545232 1.096518 6 7 8 6 H 0.000000 7 H 1.769676 0.000000 8 H 1.769676 1.769676 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767540 2 1 0 0.510858 0.884840 1.165576 3 1 0 0.510865 -0.884836 1.165576 4 1 0 -1.021723 -0.000005 1.165576 5 6 0 0.000000 0.000000 -0.767540 6 1 0 1.021723 -0.000005 -1.165576 7 1 0 -0.510865 -0.884836 -1.165576 8 1 0 -0.510858 0.884840 -1.165576 --------------------------------------------------------------------- Rotational constants (GHZ): 80.0597781 19.8108041 19.8108041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16686 -10.16674 -0.74937 -0.61490 -0.43143 Alpha occ. eigenvalues -- -0.43143 -0.36381 -0.34024 -0.34024 Alpha virt. eigenvalues -- 0.10389 0.15480 0.16343 0.16343 0.18958 Alpha virt. eigenvalues -- 0.18958 0.23924 0.53999 0.56122 0.56122 Alpha virt. eigenvalues -- 0.64835 0.64835 0.67341 0.91660 0.92761 Alpha virt. eigenvalues -- 0.92761 0.97303 0.97303 0.97878 1.08992 Alpha virt. eigenvalues -- 1.44483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033387 0.380795 0.380795 0.380795 0.336246 -0.036836 2 H 0.380795 0.592759 -0.033830 -0.033830 -0.036836 -0.003765 3 H 0.380795 -0.033830 0.592759 -0.033830 -0.036836 -0.003765 4 H 0.380795 -0.033830 -0.033830 0.592759 -0.036836 0.004637 5 C 0.336246 -0.036836 -0.036836 -0.036836 5.033387 0.380795 6 H -0.036836 -0.003765 -0.003765 0.004637 0.380795 0.592759 7 H -0.036836 0.004637 -0.003765 -0.003765 0.380795 -0.033830 8 H -0.036836 -0.003765 0.004637 -0.003765 0.380795 -0.033830 7 8 1 C -0.036836 -0.036836 2 H 0.004637 -0.003765 3 H -0.003765 0.004637 4 H -0.003765 -0.003765 5 C 0.380795 0.380795 6 H -0.033830 -0.033830 7 H 0.592759 -0.033830 8 H -0.033830 0.592759 Mulliken atomic charges: 1 1 C -0.401507 2 H 0.133836 3 H 0.133836 4 H 0.133836 5 C -0.401507 6 H 0.133836 7 H 0.133836 8 H 0.133836 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 110.0410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8066 YY= -14.8066 ZZ= -15.2020 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1318 YY= 0.1318 ZZ= -0.2635 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8628 YYYY= -28.8628 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= -1.1246 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6209 XXZZ= -19.3203 YYZZ= -19.3203 XXYZ= 0.0000 YYXZ= 1.1246 ZZXY= 0.0000 N-N= 4.204992850358D+01 E-N=-2.681960321469D+02 KE= 7.929977684492D+01 Symmetry A KE= 4.090399933307D+01 Symmetry B KE= 3.839577751185D+01 1|1|UNPC-CH-LAPTOP-14|FOpt|RB3LYP|6-31G|C2H6|SB807|06-Dec-2009|0||# op t b3lyp/6-31g geom=connectivity||Title Card Required||0,1|C,0.,0.,0.76 75399096|H,-0.5108654733,0.8848358896,1.1655761487|H,1.0217230952,0.00 0004533,1.1655761487|H,-0.5108576219,-0.8848404225,1.1655761487|C,0.,0 .,-0.7675399096|H,0.5108654733,0.8848358896,-1.1655761487|H,0.51085762 19,-0.8848404225,-1.1655761487|H,-1.0217230952,0.000004533,-1.16557614 87||Version=IA32W-G09RevA.02|State=1-A1|HF=-79.8127362|RMSD=8.526e-010 |RMSF=2.319e-005|Dipole=0.,0.,0.|Quadrupole=0.0979669,0.0979669,-0.195 9337,0.,0.,0.|PG=D03 [C3(C1.C1),X(H6)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 06 20:59:02 2009.