Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/104026/Gau-22182.inp" -scrdir="/home/scan-user-1/run/104026/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22183. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8495326.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Ethane Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.75011 C 0. 0. 0.75011 H 0. 1.0449 -1.14521 H 0.90491 -0.52245 -1.14521 H -0.90491 -0.52245 -1.14521 H 0. -1.0449 1.14521 H 0.90491 0.52245 1.14521 H -0.90491 0.52245 1.14521 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) 1.1171 estimate D2E/DX2 ! ! R6 R(2,7) 1.1171 estimate D2E/DX2 ! ! R7 R(2,8) 1.1171 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7129 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7129 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.7129 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2015 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.2015 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.2015 estimate D2E/DX2 ! ! A7 A(1,2,6) 110.7129 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.7129 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.7129 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.2015 estimate D2E/DX2 ! ! A11 A(6,2,8) 108.2015 estimate D2E/DX2 ! ! A12 A(7,2,8) 108.2015 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 60.0 estimate D2E/DX2 ! ! D8 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -60.0 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 -0.750109 2 6 0 0.000000 0.000000 0.750109 3 1 0 0.000000 1.044903 -1.145214 4 1 0 0.904912 -0.522451 -1.145214 5 1 0 -0.904912 -0.522451 -1.145214 6 1 0 0.000000 -1.044903 1.145214 7 1 0 0.904912 0.522451 1.145214 8 1 0 -0.904912 0.522451 1.145214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500219 0.000000 3 H 1.117108 2.164272 0.000000 4 H 1.117108 2.164272 1.809825 0.000000 5 H 1.117108 2.164272 1.809825 1.809825 0.000000 6 H 2.164272 1.117108 3.100540 2.517515 2.517515 7 H 2.164272 1.117108 2.517515 2.517515 3.100540 8 H 2.164272 1.117108 2.517515 3.100540 2.517515 6 7 8 6 H 0.000000 7 H 1.809825 0.000000 8 H 1.809825 1.809825 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.750109 2 6 0 0.000000 0.000000 -0.750109 3 1 0 0.000000 1.044903 1.145214 4 1 0 -0.904912 -0.522451 1.145214 5 1 0 0.904912 -0.522451 1.145214 6 1 0 0.000000 -1.044903 -1.145214 7 1 0 -0.904912 0.522451 -1.145214 8 1 0 0.904912 0.522451 -1.145214 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5471586 20.4311594 20.4311594 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of BU symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 20 symmetry adapted basis functions of BU symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0814766447 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.59D-03 NBF= 20 10 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 10 20 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A1U) (A2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=2594625. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8363256345 A.U. after 9 cycles NFock= 9 Conv=0.68D-09 -V/T= 2.0122 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A1U) (A2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17779 -10.17754 -0.75074 -0.60129 -0.43061 Alpha occ. eigenvalues -- -0.43061 -0.36443 -0.33384 -0.33384 Alpha virt. eigenvalues -- 0.09886 0.15439 0.15476 0.15476 0.18448 Alpha virt. eigenvalues -- 0.18448 0.24897 0.49852 0.55189 0.55189 Alpha virt. eigenvalues -- 0.61658 0.61658 0.67900 0.84932 0.84932 Alpha virt. eigenvalues -- 0.85718 0.89016 0.89016 0.93347 1.06086 Alpha virt. eigenvalues -- 1.32696 1.32696 1.44219 1.69797 1.69797 Alpha virt. eigenvalues -- 1.89335 2.03027 2.03027 2.04097 2.04097 Alpha virt. eigenvalues -- 2.04591 2.04649 2.26754 2.26754 2.33458 Alpha virt. eigenvalues -- 2.47327 2.47327 2.65346 2.72470 2.76023 Alpha virt. eigenvalues -- 2.76023 2.87415 2.87415 3.09022 3.19214 Alpha virt. eigenvalues -- 3.34764 3.34764 3.48852 3.48852 4.32231 Alpha virt. eigenvalues -- 4.58210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879105 0.373327 0.388085 0.388085 0.388085 -0.037430 2 C 0.373327 4.879105 -0.037430 -0.037430 -0.037430 0.388085 3 H 0.388085 -0.037430 0.614273 -0.031283 -0.031283 0.005244 4 H 0.388085 -0.037430 -0.031283 0.614273 -0.031283 -0.004536 5 H 0.388085 -0.037430 -0.031283 -0.031283 0.614273 -0.004536 6 H -0.037430 0.388085 0.005244 -0.004536 -0.004536 0.614273 7 H -0.037430 0.388085 -0.004536 -0.004536 0.005244 -0.031283 8 H -0.037430 0.388085 -0.004536 0.005244 -0.004536 -0.031283 7 8 1 C -0.037430 -0.037430 2 C 0.388085 0.388085 3 H -0.004536 -0.004536 4 H -0.004536 0.005244 5 H 0.005244 -0.004536 6 H -0.031283 -0.031283 7 H 0.614273 -0.031283 8 H -0.031283 0.614273 Mulliken charges: 1 1 C -0.304399 2 C -0.304399 3 H 0.101466 4 H 0.101466 5 H 0.101466 6 H 0.101466 7 H 0.101466 8 H 0.101466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 109.0912 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= -14.7537 YY= -14.7537 ZZ= -15.5306 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2590 YY= 0.2590 ZZ= -0.5180 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= -29.8228 YYYY= -29.8228 ZZZZ= -91.7096 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2851 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9409 XXZZ= -19.1692 YYZZ= -19.1692 XXYZ= -1.2851 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.208147664470D+01 E-N=-2.679087682442D+02 KE= 7.887653972569D+01 Symmetry AG KE= 3.892634118604D+01 Symmetry BG KE= 2.048478926559D+00 Symmetry AU KE= 1.784082350468D+00 Symmetry BU KE= 3.611763726263D+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 -0.024269324 2 6 0.000000000 0.000000000 0.024269324 3 1 0.000000000 -0.013460347 0.001988902 4 1 -0.011657002 0.006730173 0.001988902 5 1 0.011657002 0.006730173 0.001988902 6 1 0.000000000 0.013460347 -0.001988902 7 1 -0.011657002 -0.006730173 -0.001988902 8 1 0.011657002 -0.006730173 -0.001988902 ------------------------------------------------------------------- Cartesian Forces: Max 0.024269324 RMS 0.009765629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018302618 RMS 0.007326268 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. ITU= 0 Eigenvalues --- 0.00763 0.05841 0.05841 0.05841 0.05841 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31859 0.31859 0.31859 0.31859 Eigenvalues --- 0.31859 0.31859 0.32354 RFO step: Lambda=-4.94909993D-03 EMin= 7.63056309D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03353587 RMS(Int)= 0.00038708 Iteration 2 RMS(Cart)= 0.00046361 RMS(Int)= 0.00009805 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009805 ClnCor: largest displacement from symmetrization is 2.66D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83500 0.01830 0.00000 0.05572 0.05572 2.89072 R2 2.11103 -0.01329 0.00000 -0.04109 -0.04109 2.06994 R3 2.11103 -0.01329 0.00000 -0.04109 -0.04109 2.06994 R4 2.11103 -0.01329 0.00000 -0.04109 -0.04109 2.06994 R5 2.11103 -0.01329 0.00000 -0.04109 -0.04109 2.06994 R6 2.11103 -0.01329 0.00000 -0.04109 -0.04109 2.06994 R7 2.11103 -0.01329 0.00000 -0.04109 -0.04109 2.06994 A1 1.93230 0.00293 0.00000 0.01775 0.01759 1.94990 A2 1.93230 0.00293 0.00000 0.01775 0.01759 1.94990 A3 1.93230 0.00293 0.00000 0.01775 0.01759 1.94990 A4 1.88847 -0.00306 0.00000 -0.01854 -0.01869 1.86979 A5 1.88847 -0.00306 0.00000 -0.01854 -0.01869 1.86979 A6 1.88847 -0.00306 0.00000 -0.01854 -0.01869 1.86979 A7 1.93230 0.00293 0.00000 0.01775 0.01759 1.94990 A8 1.93230 0.00293 0.00000 0.01775 0.01759 1.94990 A9 1.93230 0.00293 0.00000 0.01775 0.01759 1.94990 A10 1.88847 -0.00306 0.00000 -0.01854 -0.01869 1.86979 A11 1.88847 -0.00306 0.00000 -0.01854 -0.01869 1.86979 A12 1.88847 -0.00306 0.00000 -0.01854 -0.01869 1.86979 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.018303 0.000015 NO RMS Force 0.007326 0.000010 NO Maximum Displacement 0.051611 0.000060 NO RMS Displacement 0.033243 0.000040 NO Predicted change in Energy=-2.517055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.764851 2 6 0 0.000000 0.000000 0.764851 3 1 0 0.000000 1.017591 -1.170230 4 1 0 0.881260 -0.508796 -1.170230 5 1 0 -0.881260 -0.508796 -1.170230 6 1 0 0.000000 -1.017591 1.170230 7 1 0 0.881260 0.508796 1.170230 8 1 0 -0.881260 0.508796 1.170230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529703 0.000000 3 H 1.095364 2.186328 0.000000 4 H 1.095364 2.186328 1.762520 0.000000 5 H 1.095364 2.186328 1.762520 1.762520 0.000000 6 H 2.186328 1.095364 3.101567 2.552105 2.552105 7 H 2.186328 1.095364 2.552105 2.552105 3.101567 8 H 2.186328 1.095364 2.552105 3.101567 2.552105 6 7 8 6 H 0.000000 7 H 1.762520 0.000000 8 H 1.762520 1.762520 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764851 2 6 0 0.000000 0.000000 -0.764851 3 1 0 0.000000 1.017591 1.170230 4 1 0 -0.881260 -0.508796 1.170230 5 1 0 0.881260 -0.508796 1.170230 6 1 0 0.000000 -1.017591 -1.170230 7 1 0 -0.881260 0.508796 -1.170230 8 1 0 0.881260 0.508796 -1.170230 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7112566 19.8564389 19.8564389 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of BU symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 20 symmetry adapted basis functions of BU symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1162585046 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.04D-03 NBF= 20 10 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 10 20 Initial guess from the checkpoint file: "chk.chk" 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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2594625. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8387106854 A.U. after 10 cycles NFock= 10 Conv=0.18D-09 -V/T= 2.0108 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 -0.001430691 2 6 0.000000000 0.000000000 0.001430691 3 1 0.000000000 0.000243715 0.000816834 4 1 0.000211063 -0.000121858 0.000816834 5 1 -0.000211063 -0.000121858 0.000816834 6 1 0.000000000 -0.000243715 -0.000816834 7 1 0.000211063 0.000121858 -0.000816834 8 1 -0.000211063 0.000121858 -0.000816834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430691 RMS 0.000593487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019812 RMS 0.000586594 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 Update second derivatives using D2CorX and points 1 2 DE= -2.39D-03 DEPred=-2.52D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9329D-01 Trust test= 9.48D-01 RLast= 1.31D-01 DXMaxT set to 3.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05661 0.05661 0.05661 0.05661 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17040 0.31129 0.31859 0.31859 0.31859 Eigenvalues --- 0.31859 0.31859 0.33056 RFO step: Lambda=-4.23841025D-05 EMin= 7.63056309D-03 Quartic linear search produced a step of -0.04193. Iteration 1 RMS(Cart)= 0.00501160 RMS(Int)= 0.00001227 Iteration 2 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 ClnCor: largest displacement from symmetrization is 1.72D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89072 -0.00102 -0.00234 -0.00009 -0.00243 2.88829 R2 2.06994 -0.00008 0.00172 -0.00239 -0.00067 2.06927 R3 2.06994 -0.00008 0.00172 -0.00239 -0.00067 2.06927 R4 2.06994 -0.00008 0.00172 -0.00239 -0.00067 2.06927 R5 2.06994 -0.00008 0.00172 -0.00239 -0.00067 2.06927 R6 2.06994 -0.00008 0.00172 -0.00239 -0.00067 2.06927 R7 2.06994 -0.00008 0.00172 -0.00239 -0.00067 2.06927 A1 1.94990 -0.00081 -0.00074 -0.00392 -0.00466 1.94524 A2 1.94990 -0.00081 -0.00074 -0.00392 -0.00466 1.94524 A3 1.94990 -0.00081 -0.00074 -0.00392 -0.00466 1.94524 A4 1.86979 0.00088 0.00078 0.00423 0.00501 1.87479 A5 1.86979 0.00088 0.00078 0.00423 0.00501 1.87479 A6 1.86979 0.00088 0.00078 0.00423 0.00501 1.87479 A7 1.94990 -0.00081 -0.00074 -0.00392 -0.00466 1.94524 A8 1.94990 -0.00081 -0.00074 -0.00392 -0.00466 1.94524 A9 1.94990 -0.00081 -0.00074 -0.00392 -0.00466 1.94524 A10 1.86979 0.00088 0.00078 0.00423 0.00501 1.87479 A11 1.86979 0.00088 0.00078 0.00423 0.00501 1.87479 A12 1.86979 0.00088 0.00078 0.00423 0.00501 1.87479 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.001020 0.000015 NO RMS Force 0.000587 0.000010 NO Maximum Displacement 0.010421 0.000060 NO RMS Displacement 0.005021 0.000040 NO Predicted change in Energy=-2.604810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.764209 2 6 0 0.000000 0.000000 0.764209 3 1 0 0.000000 1.019140 -1.164715 4 1 0 0.882601 -0.509570 -1.164715 5 1 0 -0.882601 -0.509570 -1.164715 6 1 0 0.000000 -1.019140 1.164715 7 1 0 0.882601 0.509570 1.164715 8 1 0 -0.882601 0.509570 1.164715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528418 0.000000 3 H 1.095012 2.181604 0.000000 4 H 1.095012 2.181604 1.765203 0.000000 5 H 1.095012 2.181604 1.765203 1.765203 0.000000 6 H 2.181604 1.095012 3.095292 2.542615 2.542615 7 H 2.181604 1.095012 2.542615 2.542615 3.095292 8 H 2.181604 1.095012 2.542615 3.095292 2.542615 6 7 8 6 H 0.000000 7 H 1.765203 0.000000 8 H 1.765203 1.765203 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764209 2 6 0 0.000000 0.000000 -0.764209 3 1 0 0.000000 1.019140 1.164715 4 1 0 -0.882601 -0.509570 1.164715 5 1 0 0.882601 -0.509570 1.164715 6 1 0 0.000000 -1.019140 -1.164715 7 1 0 -0.882601 0.509570 -1.164715 8 1 0 0.882601 0.509570 -1.164715 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4660721 19.9283938 19.9283938 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of BU symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 20 symmetry adapted basis functions of BU symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1541309353 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.97D-03 NBF= 20 10 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 10 20 Initial guess from the checkpoint file: "chk.chk" 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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594625. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8387397003 A.U. after 7 cycles NFock= 7 Conv=0.92D-10 -V/T= 2.0107 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 -0.000904073 2 6 0.000000000 0.000000000 0.000904073 3 1 0.000000000 0.000122491 0.000099254 4 1 0.000106080 -0.000061245 0.000099254 5 1 -0.000106080 -0.000061245 0.000099254 6 1 0.000000000 -0.000122491 -0.000099254 7 1 0.000106080 0.000061245 -0.000099254 8 1 -0.000106080 0.000061245 -0.000099254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904073 RMS 0.000272628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606310 RMS 0.000149901 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.90D-05 DEPred=-2.60D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 6.6142D-01 5.1000D-02 Trust test= 1.11D+00 RLast= 1.70D-02 DXMaxT set to 3.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00763 0.05708 0.05708 0.05708 0.05708 Eigenvalues --- 0.13209 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31359 0.31859 0.31859 0.31859 Eigenvalues --- 0.31859 0.31859 0.37260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.39101635D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13522 -0.13522 Iteration 1 RMS(Cart)= 0.00071760 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000128 ClnCor: largest displacement from symmetrization is 5.55D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88829 0.00061 -0.00033 0.00246 0.00214 2.89043 R2 2.06927 0.00008 -0.00009 0.00025 0.00016 2.06944 R3 2.06927 0.00008 -0.00009 0.00025 0.00016 2.06944 R4 2.06927 0.00008 -0.00009 0.00025 0.00016 2.06944 R5 2.06927 0.00008 -0.00009 0.00025 0.00016 2.06944 R6 2.06927 0.00008 -0.00009 0.00025 0.00016 2.06944 R7 2.06927 0.00008 -0.00009 0.00025 0.00016 2.06944 A1 1.94524 -0.00013 -0.00063 -0.00048 -0.00111 1.94413 A2 1.94524 -0.00013 -0.00063 -0.00048 -0.00111 1.94413 A3 1.94524 -0.00013 -0.00063 -0.00048 -0.00111 1.94413 A4 1.87479 0.00014 0.00068 0.00052 0.00119 1.87598 A5 1.87479 0.00014 0.00068 0.00052 0.00119 1.87598 A6 1.87479 0.00014 0.00068 0.00052 0.00119 1.87598 A7 1.94524 -0.00013 -0.00063 -0.00048 -0.00111 1.94413 A8 1.94524 -0.00013 -0.00063 -0.00048 -0.00111 1.94413 A9 1.94524 -0.00013 -0.00063 -0.00048 -0.00111 1.94413 A10 1.87479 0.00014 0.00068 0.00052 0.00119 1.87598 A11 1.87479 0.00014 0.00068 0.00052 0.00119 1.87598 A12 1.87479 0.00014 0.00068 0.00052 0.00119 1.87598 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000606 0.000015 NO RMS Force 0.000150 0.000010 NO Maximum Displacement 0.001068 0.000060 NO RMS Displacement 0.000718 0.000040 NO Predicted change in Energy=-1.633684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.764774 2 6 0 0.000000 0.000000 0.764774 3 1 0 0.000000 1.019666 -1.164176 4 1 0 0.883057 -0.509833 -1.164176 5 1 0 -0.883057 -0.509833 -1.164176 6 1 0 0.000000 -1.019666 1.164176 7 1 0 0.883057 0.509833 1.164176 8 1 0 -0.883057 0.509833 1.164176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529548 0.000000 3 H 1.095099 2.181873 0.000000 4 H 1.095099 2.181873 1.766114 0.000000 5 H 1.095099 2.181873 1.766114 1.766114 0.000000 6 H 2.181873 1.095099 3.095174 2.541839 2.541839 7 H 2.181873 1.095099 2.541839 2.541839 3.095174 8 H 2.181873 1.095099 2.541839 3.095174 2.541839 6 7 8 6 H 0.000000 7 H 1.766114 0.000000 8 H 1.766114 1.766114 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764774 2 6 0 0.000000 0.000000 -0.764774 3 1 0 0.000000 1.019666 1.164176 4 1 0 -0.883057 -0.509833 1.164176 5 1 0 0.883057 -0.509833 1.164176 6 1 0 0.000000 -1.019666 -1.164176 7 1 0 -0.883057 0.509833 -1.164176 8 1 0 0.883057 0.509833 -1.164176 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3830545 19.9155213 19.9155213 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of BU symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 20 symmetry adapted basis functions of BU symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1419413835 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.98D-03 NBF= 20 10 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 10 20 Initial guess from the checkpoint file: "chk.chk" 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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594625. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8387415867 A.U. after 6 cycles NFock= 6 Conv=0.75D-09 -V/T= 2.0108 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 -0.000229910 2 6 0.000000000 0.000000000 0.000229910 3 1 0.000000000 -0.000008235 0.000010516 4 1 -0.000007132 0.000004117 0.000010516 5 1 0.000007132 0.000004117 0.000010516 6 1 0.000000000 0.000008235 -0.000010516 7 1 -0.000007132 -0.000004117 -0.000010516 8 1 0.000007132 -0.000004117 -0.000010516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229910 RMS 0.000066704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198362 RMS 0.000038123 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.89D-06 DEPred=-1.63D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-03 DXNew= 6.6142D-01 1.3642D-02 Trust test= 1.15D+00 RLast= 4.55D-03 DXMaxT set to 3.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00763 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.12218 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31713 0.31859 0.31859 0.31859 Eigenvalues --- 0.31859 0.31859 0.34413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.00220903D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26409 -0.30023 0.03614 Iteration 1 RMS(Cart)= 0.00011711 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 4.56D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89043 0.00020 0.00065 0.00013 0.00078 2.89121 R2 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R3 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R4 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R5 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R6 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R7 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 A1 1.94413 -0.00001 -0.00013 -0.00001 -0.00014 1.94399 A2 1.94413 -0.00001 -0.00013 -0.00001 -0.00014 1.94399 A3 1.94413 -0.00001 -0.00013 -0.00001 -0.00014 1.94399 A4 1.87598 0.00001 0.00013 0.00001 0.00014 1.87613 A5 1.87598 0.00001 0.00013 0.00001 0.00014 1.87613 A6 1.87598 0.00001 0.00013 0.00001 0.00014 1.87613 A7 1.94413 -0.00001 -0.00013 -0.00001 -0.00014 1.94399 A8 1.94413 -0.00001 -0.00013 -0.00001 -0.00014 1.94399 A9 1.94413 -0.00001 -0.00013 -0.00001 -0.00014 1.94399 A10 1.87598 0.00001 0.00013 0.00001 0.00014 1.87613 A11 1.87598 0.00001 0.00013 0.00001 0.00014 1.87613 A12 1.87598 0.00001 0.00013 0.00001 0.00014 1.87613 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000198 0.000015 NO RMS Force 0.000038 0.000010 NO Maximum Displacement 0.000390 0.000060 NO RMS Displacement 0.000117 0.000040 NO Predicted change in Energy=-8.268892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.764980 2 6 0 0.000000 0.000000 0.764980 3 1 0 0.000000 1.019690 -1.164232 4 1 0 0.883078 -0.509845 -1.164232 5 1 0 -0.883078 -0.509845 -1.164232 6 1 0 0.000000 -1.019690 1.164232 7 1 0 0.883078 0.509845 1.164232 8 1 0 -0.883078 0.509845 1.164232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529961 0.000000 3 H 1.095067 2.182116 0.000000 4 H 1.095067 2.182116 1.766156 0.000000 5 H 1.095067 2.182116 1.766156 1.766156 0.000000 6 H 2.182116 1.095067 3.095290 2.541951 2.541951 7 H 2.182116 1.095067 2.541951 2.541951 3.095290 8 H 2.182116 1.095067 2.541951 3.095290 2.541951 6 7 8 6 H 0.000000 7 H 1.766156 0.000000 8 H 1.766156 1.766156 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764980 2 6 0 0.000000 0.000000 -0.764980 3 1 0 0.000000 1.019690 1.164232 4 1 0 -0.883078 -0.509845 1.164232 5 1 0 0.883078 -0.509845 1.164232 6 1 0 0.000000 -1.019690 -1.164232 7 1 0 -0.883078 0.509845 -1.164232 8 1 0 0.883078 0.509845 -1.164232 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3792760 19.9088411 19.9088411 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of BU symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 20 symmetry adapted basis functions of BU symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1380070192 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.99D-03 NBF= 20 10 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 10 20 Initial guess from the checkpoint file: "chk.chk" 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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594625. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8387416718 A.U. after 6 cycles NFock= 6 Conv=0.21D-09 -V/T= 2.0108 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 0.000001904 2 6 0.000000000 0.000000000 -0.000001904 3 1 0.000000000 0.000002393 -0.000001132 4 1 0.000002073 -0.000001197 -0.000001132 5 1 -0.000002073 -0.000001197 -0.000001132 6 1 0.000000000 -0.000002393 0.000001132 7 1 0.000002073 0.000001197 0.000001132 8 1 -0.000002073 0.000001197 0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000001433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002641 RMS 0.000001261 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.51D-08 DEPred=-8.27D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.31D-04 DXMaxT set to 3.93D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00763 0.05721 0.05721 0.05721 0.05721 Eigenvalues --- 0.12279 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.30602 0.31859 0.31859 0.31859 Eigenvalues --- 0.31859 0.31859 0.33043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94950 0.06721 -0.01956 0.00284 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.57D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89121 0.00000 0.00000 0.00000 0.00000 2.89121 R2 2.06938 0.00000 0.00001 0.00000 0.00001 2.06938 R3 2.06938 0.00000 0.00001 0.00000 0.00001 2.06938 R4 2.06938 0.00000 0.00001 0.00000 0.00001 2.06938 R5 2.06938 0.00000 0.00001 0.00000 0.00001 2.06938 R6 2.06938 0.00000 0.00001 0.00000 0.00001 2.06938 R7 2.06938 0.00000 0.00001 0.00000 0.00001 2.06938 A1 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A2 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A3 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A4 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A5 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A6 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A7 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A8 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A9 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A10 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A11 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A12 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-6.805758D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3824 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.3824 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3824 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4942 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.4942 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.4942 -DE/DX = 0.0 ! ! A7 A(1,2,6) 111.3824 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.3824 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.3824 -DE/DX = 0.0 ! ! A10 A(6,2,7) 107.4942 -DE/DX = 0.0 ! ! A11 A(6,2,8) 107.4942 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.4942 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -60.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 60.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -60.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 60.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 60.0 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0 -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 -0.764980 2 6 0 0.000000 0.000000 0.764980 3 1 0 0.000000 1.019690 -1.164232 4 1 0 0.883078 -0.509845 -1.164232 5 1 0 -0.883078 -0.509845 -1.164232 6 1 0 0.000000 -1.019690 1.164232 7 1 0 0.883078 0.509845 1.164232 8 1 0 -0.883078 0.509845 1.164232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529961 0.000000 3 H 1.095067 2.182116 0.000000 4 H 1.095067 2.182116 1.766156 0.000000 5 H 1.095067 2.182116 1.766156 1.766156 0.000000 6 H 2.182116 1.095067 3.095290 2.541951 2.541951 7 H 2.182116 1.095067 2.541951 2.541951 3.095290 8 H 2.182116 1.095067 2.541951 3.095290 2.541951 6 7 8 6 H 0.000000 7 H 1.766156 0.000000 8 H 1.766156 1.766156 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764980 2 6 0 0.000000 0.000000 -0.764980 3 1 0 0.000000 1.019690 1.164232 4 1 0 -0.883078 -0.509845 1.164232 5 1 0 0.883078 -0.509845 1.164232 6 1 0 0.000000 -1.019690 -1.164232 7 1 0 -0.883078 0.509845 -1.164232 8 1 0 0.883078 0.509845 -1.164232 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3792760 19.9088411 19.9088411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17260 -10.17239 -0.74770 -0.61194 -0.42944 Alpha occ. eigenvalues -- -0.42944 -0.36316 -0.33916 -0.33916 Alpha virt. eigenvalues -- 0.10500 0.15616 0.16393 0.16393 0.19009 Alpha virt. eigenvalues -- 0.19009 0.24209 0.50799 0.53951 0.53951 Alpha virt. eigenvalues -- 0.61917 0.61917 0.66620 0.86644 0.86644 Alpha virt. eigenvalues -- 0.88170 0.89484 0.89484 0.95365 1.06486 Alpha virt. eigenvalues -- 1.32783 1.32783 1.44068 1.67847 1.67847 Alpha virt. eigenvalues -- 1.86117 2.05746 2.05791 2.06526 2.06526 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26643 2.26643 2.33841 Alpha virt. eigenvalues -- 2.47977 2.47977 2.69012 2.77428 2.79954 Alpha virt. eigenvalues -- 2.79954 2.90631 2.90631 3.14663 3.23755 Alpha virt. eigenvalues -- 3.39694 3.39694 3.52136 3.52136 4.32118 Alpha virt. eigenvalues -- 4.57968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871411 0.373965 0.391241 0.391241 0.391241 -0.034819 2 C 0.373965 4.871411 -0.034819 -0.034819 -0.034819 0.391241 3 H 0.391241 -0.034819 0.608109 -0.033115 -0.033115 0.004855 4 H 0.391241 -0.034819 -0.033115 0.608109 -0.033115 -0.004019 5 H 0.391241 -0.034819 -0.033115 -0.033115 0.608109 -0.004019 6 H -0.034819 0.391241 0.004855 -0.004019 -0.004019 0.608109 7 H -0.034819 0.391241 -0.004019 -0.004019 0.004855 -0.033115 8 H -0.034819 0.391241 -0.004019 0.004855 -0.004019 -0.033115 7 8 1 C -0.034819 -0.034819 2 C 0.391241 0.391241 3 H -0.004019 -0.004019 4 H -0.004019 0.004855 5 H 0.004855 -0.004019 6 H -0.033115 -0.033115 7 H 0.608109 -0.033115 8 H -0.033115 0.608109 Mulliken charges: 1 1 C -0.314642 2 C -0.314642 3 H 0.104881 4 H 0.104881 5 H 0.104881 6 H 0.104881 7 H 0.104881 8 H 0.104881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 109.5769 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= -14.7250 YY= -14.7250 ZZ= -15.1770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1507 YY= 0.1507 ZZ= -0.3013 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= -28.8590 YYYY= -28.8590 ZZZZ= -92.5333 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2052 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6197 XXZZ= -19.1974 YYZZ= -19.1974 XXYZ= -1.2052 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.213800701916D+01 E-N=-2.681100504337D+02 KE= 7.898721855951D+01 Symmetry AG KE= 3.892815295528D+01 Symmetry BG KE= 2.081820244286D+00 Symmetry AU KE= 1.811016355557D+00 Symmetry BU KE= 3.616622900439D+01 1\1\GINC-CX1-27-1-3\FOpt\RB3LYP\6-31G(d,p)\C2H6\SCAN-USER-1\18-Dec-201 4\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine scf=conver=9\\Ethane Optimisation\\0,1\C,0.,0.,-0.7649803197\C,0 .,0.,0.7649803197\H,-0.0000000036,1.0196904599,-1.1642323713\H,0.88307 78441,-0.5098452269,-1.1642323713\H,-0.8830778405,-0.509845233,-1.1642 323713\H,0.0000000036,-1.0196904599,1.1642323713\H,0.8830778405,0.5098 45233,1.1642323713\H,-0.8830778441,0.5098452269,1.1642323713\\Version= ES64L-G09RevD.01\State=1-A1G\HF=-79.8387417\RMSD=2.080e-10\RMSF=1.433e -06\Dipole=0.,0.,0.\Quadrupole=0.1120221,0.1120221,-0.2240442,0.,0.,0. \PG=D03D [C3(C1.C1),3SGD(H2)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 18 11:15:19 2014.