Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/410911/Gau-136775.inp" -scrdir="/scratch/webmo-1704971/410911/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 136776. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C2H6 staggered-ethane D3h ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.52875 B2 1.09268 B3 1.09268 B4 1.09268 B5 1.09268 B6 1.09268 B7 1.09268 A1 111.35512 A2 111.35512 A3 111.35512 A4 111.35512 A5 111.35512 A6 111.35512 D1 120. D2 -120. D3 -120. D4 0. D5 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5288 estimate D2E/DX2 ! ! R2 R(1,6) 1.0927 estimate D2E/DX2 ! ! R3 R(1,7) 1.0927 estimate D2E/DX2 ! ! R4 R(1,8) 1.0927 estimate D2E/DX2 ! ! R5 R(2,3) 1.0927 estimate D2E/DX2 ! ! R6 R(2,4) 1.0927 estimate D2E/DX2 ! ! R7 R(2,5) 1.0927 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3551 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.3551 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.3551 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.5234 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.5234 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.5234 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3551 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.3551 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.3551 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.5234 estimate D2E/DX2 ! ! A11 A(3,2,5) 107.5234 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.5234 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -120.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 120.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 120.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) -120.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 120.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) -120.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 38 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.528754 3 1 0 1.017659 0.000000 1.926651 4 1 0 -0.508830 0.881319 1.926651 5 1 0 -0.508830 -0.881319 1.926651 6 1 0 -0.508830 0.881319 -0.397897 7 1 0 1.017659 0.000000 -0.397897 8 1 0 -0.508830 -0.881319 -0.397897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528754 0.000000 3 H 2.178902 1.092681 0.000000 4 H 2.178902 1.092681 1.762637 0.000000 5 H 2.178902 1.092681 1.762637 1.762637 0.000000 6 H 1.092681 2.178902 2.917261 2.324548 2.917261 7 H 1.092681 2.178902 2.324548 2.917261 2.917261 8 H 1.092681 2.178902 2.917261 2.917261 2.324548 6 7 8 6 H 0.000000 7 H 1.762637 0.000000 8 H 1.762637 1.762637 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764377 2 6 0 0.000000 -0.000000 -0.764377 3 1 0 -0.881319 -0.508830 -1.162274 4 1 0 0.000000 1.017659 -1.162274 5 1 0 0.881319 -0.508830 -1.162274 6 1 0 0.000000 1.017659 1.162274 7 1 0 -0.881319 -0.508830 1.162274 8 1 0 0.881319 -0.508830 1.162274 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7004850 19.9577513 19.9577513 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2116420970 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= 90 RedAO= T EigKep= 1.58D-04 NBF= 30 15 15 30 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 15 30 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (A2") (A2") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (E") (E") (A1') (E") (E") (A2") (A2') (A1") (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (E") (E") (A2") (A2") (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=23092514. 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. SCF Done: E(RB3LYP) = -79.8539236874 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E") (E") (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (A1") (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (E") (E") (A2") (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.15645 -10.15622 -0.75432 -0.61711 -0.43799 Alpha occ. eigenvalues -- -0.43799 -0.37088 -0.34313 -0.34313 Alpha virt. eigenvalues -- 0.01066 0.02941 0.04965 0.04965 0.07951 Alpha virt. eigenvalues -- 0.08589 0.08589 0.11853 0.11853 0.13285 Alpha virt. eigenvalues -- 0.21525 0.22185 0.22185 0.23881 0.27255 Alpha virt. eigenvalues -- 0.39932 0.39932 0.44094 0.44371 0.44371 Alpha virt. eigenvalues -- 0.51230 0.51230 0.54473 0.61137 0.61137 Alpha virt. eigenvalues -- 0.61738 0.61738 0.63567 0.72446 0.74697 Alpha virt. eigenvalues -- 0.96848 1.00301 1.00301 1.01266 1.01266 Alpha virt. eigenvalues -- 1.20174 1.20174 1.23351 1.27466 1.46377 Alpha virt. eigenvalues -- 1.47119 1.66722 1.66722 1.86200 1.86200 Alpha virt. eigenvalues -- 1.88642 1.91999 2.02862 2.02862 2.20423 Alpha virt. eigenvalues -- 2.20423 2.26568 2.26568 2.31070 2.36445 Alpha virt. eigenvalues -- 2.43736 2.43736 2.64735 2.64735 2.66422 Alpha virt. eigenvalues -- 2.71639 2.71639 2.93750 3.06824 3.06824 Alpha virt. eigenvalues -- 3.07281 3.29270 3.29270 3.31043 3.34588 Alpha virt. eigenvalues -- 3.34588 3.57696 3.60993 3.60993 4.15122 Alpha virt. eigenvalues -- 4.15122 4.36739 4.36739 4.47281 23.93399 Alpha virt. eigenvalues -- 24.00092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.977918 0.207123 -0.043611 -0.043611 -0.043611 0.420643 2 C 0.207123 4.977918 0.420643 0.420643 0.420643 -0.043611 3 H -0.043611 0.420643 0.589925 -0.033242 -0.033242 0.004841 4 H -0.043611 0.420643 -0.033242 0.589925 -0.033242 -0.015535 5 H -0.043611 0.420643 -0.033242 -0.033242 0.589925 0.004841 6 H 0.420643 -0.043611 0.004841 -0.015535 0.004841 0.589925 7 H 0.420643 -0.043611 -0.015535 0.004841 0.004841 -0.033242 8 H 0.420643 -0.043611 0.004841 0.004841 -0.015535 -0.033242 7 8 1 C 0.420643 0.420643 2 C -0.043611 -0.043611 3 H -0.015535 0.004841 4 H 0.004841 0.004841 5 H 0.004841 -0.015535 6 H -0.033242 -0.033242 7 H 0.589925 -0.033242 8 H -0.033242 0.589925 Mulliken charges: 1 1 C -0.316137 2 C -0.316137 3 H 0.105379 4 H 0.105379 5 H 0.105379 6 H 0.105379 7 H 0.105379 8 H 0.105379 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): = 110.2616 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= -14.9954 YY= -14.9954 ZZ= -15.8608 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2884 YY= 0.2884 ZZ= -0.5769 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.0803 ZZZ= -0.0000 XYY= -0.0000 XXY= -1.0803 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.6955 YYYY= -30.6955 ZZZZ= -98.2282 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -10.2318 XXZZ= -20.4522 YYZZ= -20.4522 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.221164209697D+01 E-N=-2.686915887767D+02 KE= 7.942796875742D+01 Symmetry A1 KE= 3.884464293867D+01 Symmetry A2 KE= 2.131744579876D+00 Symmetry B1 KE= 1.828036956463D+00 Symmetry B2 KE= 3.662354428241D+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 -0.005660888 2 6 -0.000000000 0.000000000 0.005660888 3 1 -0.001350120 -0.000000000 0.001217890 4 1 0.000675060 -0.001169238 0.001217890 5 1 0.000675060 0.001169238 0.001217890 6 1 0.000675060 -0.001169238 -0.001217890 7 1 -0.001350120 -0.000000000 -0.001217890 8 1 0.000675060 0.001169238 -0.001217890 ------------------------------------------------------------------- Cartesian Forces: Max 0.005660888 RMS 0.001870024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009314559 RMS 0.002090472 Search for a saddle point. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00386 0.05472 0.05472 0.05472 0.05472 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29539 0.34505 0.34505 0.34505 Eigenvalues --- 0.34505 0.34505 0.34505 Eigenvectors required to have negative eigenvalues: D2 D1 D8 D7 D5 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D4 D3 D9 D6 A12 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=3.855882308D-03 Lambda=-5.01766875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01810788 RMS(Int)= 0.00008449 Iteration 2 RMS(Cart)= 0.00006892 RMS(Int)= 0.00002905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002905 ClnCor: largest displacement from symmetrization is 1.51D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88893 0.00931 0.00000 0.03148 0.03148 2.92041 R2 2.06487 -0.00081 0.00000 -0.00236 -0.00241 2.06246 R3 2.06487 -0.00081 0.00000 -0.00236 -0.00241 2.06246 R4 2.06487 -0.00081 0.00000 -0.00236 -0.00241 2.06246 R5 2.06487 -0.00081 0.00000 -0.00236 -0.00241 2.06246 R6 2.06487 -0.00081 0.00000 -0.00236 -0.00241 2.06246 R7 2.06487 -0.00081 0.00000 -0.00236 -0.00241 2.06246 A1 1.94351 0.00157 0.00000 0.00978 0.00975 1.95326 A2 1.94351 0.00157 0.00000 0.00978 0.00975 1.95326 A3 1.94351 0.00157 0.00000 0.00978 0.00975 1.95326 A4 1.87664 -0.00168 0.00000 -0.01044 -0.01049 1.86615 A5 1.87664 -0.00168 0.00000 -0.01044 -0.01049 1.86615 A6 1.87664 -0.00168 0.00000 -0.01044 -0.01049 1.86615 A7 1.94351 0.00157 0.00000 0.00978 0.00975 1.95326 A8 1.94351 0.00157 0.00000 0.00978 0.00975 1.95326 A9 1.94351 0.00157 0.00000 0.00978 0.00975 1.95326 A10 1.87664 -0.00168 0.00000 -0.01044 -0.01049 1.86615 A11 1.87664 -0.00168 0.00000 -0.01044 -0.01049 1.86615 A12 1.87664 -0.00168 0.00000 -0.01044 -0.01049 1.86615 D1 -2.09440 0.00000 0.00000 0.01582 0.00000 -2.09440 D2 0.00000 0.00000 0.00000 0.01582 -0.00000 0.00000 D3 2.09440 0.00000 0.00000 0.01582 0.00000 2.09440 D4 0.00000 -0.00000 0.00000 0.01582 0.00000 0.00000 D5 2.09440 -0.00000 0.00000 0.01582 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.01582 0.00000 -2.09440 D7 2.09440 -0.00000 0.00000 0.01582 0.00000 2.09440 D8 -2.09440 -0.00000 0.00000 0.01582 0.00000 -2.09440 D9 -0.00000 -0.00000 0.00000 0.01582 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009315 0.000450 NO RMS Force 0.002090 0.000300 NO Maximum Displacement 0.033548 0.001800 NO RMS Displacement 0.016699 0.001200 NO Predicted change in Energy=-2.514474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.008329 2 6 0 -0.000000 -0.000000 1.537083 3 1 0 1.012549 0.000000 1.944404 4 1 0 -0.506275 0.876893 1.944404 5 1 0 -0.506275 -0.876893 1.944404 6 1 0 -0.506275 0.876893 -0.415650 7 1 0 1.012549 0.000000 -0.415650 8 1 0 -0.506275 -0.876893 -0.415650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545412 0.000000 3 H 2.199641 1.091405 0.000000 4 H 2.199641 1.091405 1.753786 0.000000 5 H 2.199641 1.091405 1.753786 1.753786 0.000000 6 H 1.091405 2.199641 2.940343 2.360053 2.940343 7 H 1.091405 2.199641 2.360053 2.940343 2.940343 8 H 1.091405 2.199641 2.940343 2.940343 2.360053 6 7 8 6 H 0.000000 7 H 1.753786 0.000000 8 H 1.753786 1.753786 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772706 2 6 0 0.000000 0.000000 -0.772706 3 1 0 -0.876893 -0.506275 -1.180027 4 1 0 0.000000 1.012549 -1.180027 5 1 0 0.876893 -0.506275 -1.180027 6 1 0 0.000000 1.012549 1.180027 7 1 0 -0.876893 -0.506275 1.180027 8 1 0 0.876893 -0.506275 1.180027 --------------------------------------------------------------------- Rotational constants (GHZ): 81.5170923 19.5506075 19.5506075 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0055372485 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= 90 RedAO= T EigKep= 1.69D-04 NBF= 30 15 15 30 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 15 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410911/Gau-136776.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 (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E") (E") (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (A1") (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (E") (E") (A2") (A2") (A1') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=23092514. 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. SCF Done: E(RB3LYP) = -79.8541129061 A.U. after 7 cycles NFock= 7 Conv=0.68D-09 -V/T= 2.0056 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 0.000755516 2 6 -0.000000000 -0.000000000 -0.000755516 3 1 0.000264582 0.000000000 -0.000387924 4 1 -0.000132291 0.000229135 -0.000387924 5 1 -0.000132291 -0.000229135 -0.000387924 6 1 -0.000132291 0.000229135 0.000387924 7 1 0.000264582 0.000000000 0.000387924 8 1 -0.000132291 -0.000229135 0.000387924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755516 RMS 0.000320452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001919288 RMS 0.000470884 Search for a saddle point. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00386 0.05471 0.05471 0.05471 0.05471 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.17671 0.33076 0.34505 0.34505 0.34505 Eigenvalues --- 0.34505 0.34505 0.34638 Eigenvectors required to have negative eigenvalues: D3 D1 D7 D9 D6 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D4 D2 D5 D8 R1 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.00000 RFO step: Lambda0=3.855882308D-03 Lambda=-2.25887890D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358673 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 ClnCor: largest displacement from symmetrization is 3.03D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92041 -0.00192 0.00000 -0.00523 -0.00523 2.91518 R2 2.06246 0.00010 0.00000 0.00025 0.00024 2.06270 R3 2.06246 0.00010 0.00000 0.00025 0.00024 2.06270 R4 2.06246 0.00010 0.00000 0.00025 0.00024 2.06270 R5 2.06246 0.00010 0.00000 0.00025 0.00024 2.06270 R6 2.06246 0.00010 0.00000 0.00025 0.00024 2.06270 R7 2.06246 0.00010 0.00000 0.00025 0.00024 2.06270 A1 1.95326 -0.00043 0.00000 -0.00218 -0.00219 1.95107 A2 1.95326 -0.00043 0.00000 -0.00218 -0.00219 1.95107 A3 1.95326 -0.00043 0.00000 -0.00218 -0.00219 1.95107 A4 1.86615 0.00047 0.00000 0.00237 0.00237 1.86852 A5 1.86615 0.00047 0.00000 0.00237 0.00237 1.86852 A6 1.86615 0.00047 0.00000 0.00237 0.00237 1.86852 A7 1.95326 -0.00043 0.00000 -0.00218 -0.00219 1.95107 A8 1.95326 -0.00043 0.00000 -0.00218 -0.00219 1.95107 A9 1.95326 -0.00043 0.00000 -0.00218 -0.00219 1.95107 A10 1.86615 0.00047 0.00000 0.00237 0.00237 1.86852 A11 1.86615 0.00047 0.00000 0.00237 0.00237 1.86852 A12 1.86615 0.00047 0.00000 0.00237 0.00237 1.86852 D1 -2.09440 0.00000 0.00000 0.00316 0.00000 -2.09440 D2 -0.00000 -0.00000 0.00000 0.00316 0.00000 0.00000 D3 2.09440 0.00000 0.00000 0.00316 0.00000 2.09440 D4 0.00000 0.00000 0.00000 0.00316 0.00000 0.00000 D5 2.09440 -0.00000 0.00000 0.00316 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00316 0.00000 -2.09440 D7 2.09440 -0.00000 0.00000 0.00316 0.00000 2.09440 D8 -2.09440 -0.00000 0.00000 0.00316 0.00000 -2.09440 D9 0.00000 0.00000 0.00000 0.00316 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.006711 0.001800 NO RMS Displacement 0.003304 0.001200 NO Predicted change in Energy=-1.129431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.006945 2 6 0 -0.000000 -0.000000 1.535699 3 1 0 1.013557 0.000000 1.940852 4 1 0 -0.506778 0.877766 1.940852 5 1 0 -0.506778 -0.877766 1.940852 6 1 0 -0.506778 0.877766 -0.412098 7 1 0 1.013557 0.000000 -0.412098 8 1 0 -0.506778 -0.877766 -0.412098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542645 0.000000 3 H 2.195726 1.091534 0.000000 4 H 2.195726 1.091534 1.755532 0.000000 5 H 2.195726 1.091534 1.755532 1.755532 0.000000 6 H 1.091534 2.195726 2.935689 2.352951 2.935689 7 H 1.091534 2.195726 2.352951 2.935689 2.935689 8 H 1.091534 2.195726 2.935689 2.935689 2.352951 6 7 8 6 H 0.000000 7 H 1.755532 0.000000 8 H 1.755532 1.755532 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.771322 2 6 0 0.000000 -0.000000 -0.771322 3 1 0 -0.877766 -0.506778 -1.176475 4 1 0 0.000000 1.013557 -1.176475 5 1 0 0.877766 -0.506778 -1.176475 6 1 0 0.000000 1.013557 1.176475 7 1 0 -0.877766 -0.506778 1.176475 8 1 0 0.877766 -0.506778 1.176475 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3550715 19.6232649 19.6232649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0429799560 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= 90 RedAO= T EigKep= 1.67D-04 NBF= 30 15 15 30 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 15 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410911/Gau-136776.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 (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E") (E") (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (A1") (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (E") (E") (A2") (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=23092514. 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. SCF Done: E(RB3LYP) = -79.8541245918 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0056 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 -0.000118160 2 6 -0.000000000 0.000000000 0.000118160 3 1 -0.000000209 0.000000000 -0.000033925 4 1 0.000000104 -0.000000181 -0.000033925 5 1 0.000000104 0.000000181 -0.000033925 6 1 0.000000104 -0.000000181 0.000033925 7 1 -0.000000209 0.000000000 0.000033925 8 1 0.000000104 0.000000181 0.000033925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118160 RMS 0.000038095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032309 RMS 0.000021437 Search for a saddle point. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00386 0.05471 0.05471 0.05471 0.05471 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16217 0.33146 0.34505 0.34505 0.34505 Eigenvalues --- 0.34505 0.34505 0.34675 Eigenvectors required to have negative eigenvalues: D7 D1 D4 D9 D3 1 0.33333 0.33333 0.33333 0.33333 0.33333 D6 D8 D2 D5 A6 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=3.855882308D-03 Lambda=-7.68170434D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018523 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.18D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91518 0.00002 0.00000 0.00010 0.00010 2.91528 R2 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 R3 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 R4 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 R5 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 R6 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 R7 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 A1 1.95107 -0.00003 0.00000 -0.00018 -0.00018 1.95089 A2 1.95107 -0.00003 0.00000 -0.00018 -0.00018 1.95089 A3 1.95107 -0.00003 0.00000 -0.00018 -0.00018 1.95089 A4 1.86852 0.00003 0.00000 0.00020 0.00020 1.86872 A5 1.86852 0.00003 0.00000 0.00020 0.00020 1.86872 A6 1.86852 0.00003 0.00000 0.00020 0.00020 1.86872 A7 1.95107 -0.00003 0.00000 -0.00018 -0.00018 1.95089 A8 1.95107 -0.00003 0.00000 -0.00018 -0.00018 1.95089 A9 1.95107 -0.00003 0.00000 -0.00018 -0.00018 1.95089 A10 1.86852 0.00003 0.00000 0.00020 0.00020 1.86872 A11 1.86852 0.00003 0.00000 0.00020 0.00020 1.86872 A12 1.86852 0.00003 0.00000 0.00020 0.00020 1.86872 D1 -2.09440 0.00000 0.00000 -0.00023 0.00000 -2.09440 D2 0.00000 -0.00000 0.00000 -0.00023 0.00000 0.00000 D3 2.09440 0.00000 0.00000 -0.00023 0.00000 2.09440 D4 -0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 D5 2.09440 -0.00000 0.00000 -0.00023 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 -0.00023 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 -0.00023 0.00000 2.09440 D8 -2.09440 -0.00000 0.00000 -0.00023 0.00000 -2.09440 D9 0.00000 0.00000 0.00000 -0.00023 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.840853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7883 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.7883 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.7883 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.0581 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.0581 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.0581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7883 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7883 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.7883 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.0581 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.0581 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.0581 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -120.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 120.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 120.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -120.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 120.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -120.0 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) 0.0 -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 -0.006945 2 6 0 -0.000000 -0.000000 1.535699 3 1 0 1.013557 0.000000 1.940852 4 1 0 -0.506778 0.877766 1.940852 5 1 0 -0.506778 -0.877766 1.940852 6 1 0 -0.506778 0.877766 -0.412098 7 1 0 1.013557 0.000000 -0.412098 8 1 0 -0.506778 -0.877766 -0.412098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542645 0.000000 3 H 2.195726 1.091534 0.000000 4 H 2.195726 1.091534 1.755532 0.000000 5 H 2.195726 1.091534 1.755532 1.755532 0.000000 6 H 1.091534 2.195726 2.935689 2.352951 2.935689 7 H 1.091534 2.195726 2.352951 2.935689 2.935689 8 H 1.091534 2.195726 2.935689 2.935689 2.352951 6 7 8 6 H 0.000000 7 H 1.755532 0.000000 8 H 1.755532 1.755532 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.771322 2 6 0 0.000000 0.000000 -0.771322 3 1 0 -0.877766 -0.506778 -1.176475 4 1 0 0.000000 1.013557 -1.176475 5 1 0 0.877766 -0.506778 -1.176475 6 1 0 0.000000 1.013557 1.176475 7 1 0 -0.877766 -0.506778 1.176475 8 1 0 0.877766 -0.506778 1.176475 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3550715 19.6232649 19.6232649 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E") (E") (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (A1") (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (E") (E") (A2") (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.15741 -10.15720 -0.75158 -0.61975 -0.43579 Alpha occ. eigenvalues -- -0.43579 -0.37099 -0.34432 -0.34432 Alpha virt. eigenvalues -- 0.01070 0.02866 0.05021 0.05021 0.07991 Alpha virt. eigenvalues -- 0.08568 0.08568 0.11965 0.11965 0.13272 Alpha virt. eigenvalues -- 0.21611 0.22127 0.22127 0.23336 0.27261 Alpha virt. eigenvalues -- 0.39819 0.39819 0.44344 0.44524 0.44524 Alpha virt. eigenvalues -- 0.51357 0.51357 0.53875 0.61013 0.61013 Alpha virt. eigenvalues -- 0.61736 0.61736 0.63563 0.72664 0.74885 Alpha virt. eigenvalues -- 0.96804 1.00063 1.00063 1.00574 1.00574 Alpha virt. eigenvalues -- 1.20458 1.20458 1.23210 1.27086 1.46839 Alpha virt. eigenvalues -- 1.47477 1.66657 1.66657 1.86019 1.86019 Alpha virt. eigenvalues -- 1.89638 1.93006 2.01483 2.01483 2.20263 Alpha virt. eigenvalues -- 2.20263 2.26439 2.26439 2.31274 2.36548 Alpha virt. eigenvalues -- 2.46239 2.46239 2.65290 2.65290 2.66152 Alpha virt. eigenvalues -- 2.70792 2.70792 2.92842 3.06022 3.08111 Alpha virt. eigenvalues -- 3.08111 3.29088 3.29088 3.32147 3.32670 Alpha virt. eigenvalues -- 3.32670 3.57420 3.60105 3.60105 4.15675 Alpha virt. eigenvalues -- 4.15675 4.36008 4.36008 4.44072 23.92587 Alpha virt. eigenvalues -- 24.01062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.970278 0.214419 -0.042008 -0.042008 -0.042008 0.419689 2 C 0.214419 4.970278 0.419689 0.419689 0.419689 -0.042008 3 H -0.042008 0.419689 0.588642 -0.033493 -0.033493 0.004572 4 H -0.042008 0.419689 -0.033493 0.588642 -0.033493 -0.014395 5 H -0.042008 0.419689 -0.033493 -0.033493 0.588642 0.004572 6 H 0.419689 -0.042008 0.004572 -0.014395 0.004572 0.588642 7 H 0.419689 -0.042008 -0.014395 0.004572 0.004572 -0.033493 8 H 0.419689 -0.042008 0.004572 0.004572 -0.014395 -0.033493 7 8 1 C 0.419689 0.419689 2 C -0.042008 -0.042008 3 H -0.014395 0.004572 4 H 0.004572 0.004572 5 H 0.004572 -0.014395 6 H -0.033493 -0.033493 7 H 0.588642 -0.033493 8 H -0.033493 0.588642 Mulliken charges: 1 1 C -0.317742 2 C -0.317742 3 H 0.105914 4 H 0.105914 5 H 0.105914 6 H 0.105914 7 H 0.105914 8 H 0.105914 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): = 111.2009 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= -15.0319 YY= -15.0319 ZZ= -15.7194 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2291 YY= 0.2291 ZZ= -0.4583 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.0589 ZZZ= -0.0000 XYY= 0.0000 XXY= -1.0589 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.6613 YYYY= -30.6613 ZZZZ= -99.3126 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -10.2204 XXZZ= -20.6109 YYZZ= -20.6109 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.204297995603D+01 E-N=-2.683401027563D+02 KE= 7.941119728962D+01 Symmetry A1 KE= 3.882599228782D+01 Symmetry A2 KE= 2.130959760341D+00 Symmetry B1 KE= 1.831482434149D+00 Symmetry B2 KE= 3.662276280731D+01 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.54264463 B2=1.09153399 B3=1.09153399 B4=1.09153399 B5=1.09153399 B6=1.09153399 B7=1.09153399 A1=111.78827232 A2=111.78827232 A3=111.78827232 A4=111.78827232 A5=111.78827232 A6=111.78827232 D1=120. D2=-120. D3=-120. D4=0. D5=120. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FTS\RB3LYP\6-311+G(2d,p)\C2H6\ESSELMAN\26-Sep-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C2H6 staggered-ethane D3h\\0,1\C,0.,-0.0000000002,-0.0069453151\C,0.,-0.00 00000002,1.5356993151\H,1.0135567903,0.0000000018,1.9408524774\H,-0.50 67783968,0.8777659274,1.9408524774\H,-0.5067783934,-0.8777659297,1.940 8524774\H,-0.5067783968,0.8777659274,-0.4120984774\H,1.0135567903,0.00 00000018,-0.4120984774\H,-0.5067783934,-0.8777659297,-0.4120984774\\Ve rsion=ES64L-G16RevC.01\State=1-A1'\HF=-79.8541246\RMSD=1.683e-09\RMSF= 3.809e-05\Dipole=0.,0.,0.\Quadrupole=0.1703643,0.1703643,-0.3407285,0. ,0.,0.\PG=D03H [C3(C1.C1),3SGV(H2)]\\@ The archive entry for this job was punched. TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 1 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 26 13:38:07 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/410911/Gau-136776.chk" ------------------------- C2H6 staggered-ethane D3h ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000002,-0.0069453151 C,0,0.,-0.0000000002,1.5356993151 H,0,1.0135567903,0.0000000018,1.9408524774 H,0,-0.5067783968,0.8777659274,1.9408524774 H,0,-0.5067783934,-0.8777659297,1.9408524774 H,0,-0.5067783968,0.8777659274,-0.4120984774 H,0,1.0135567903,0.0000000018,-0.4120984774 H,0,-0.5067783934,-0.8777659297,-0.4120984774 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0915 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7883 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.7883 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.7883 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.0581 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 107.0581 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.0581 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7883 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.7883 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.7883 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.0581 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.0581 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.0581 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 120.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 120.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -120.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 120.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) -120.0 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.006945 2 6 0 -0.000000 -0.000000 1.535699 3 1 0 1.013557 0.000000 1.940852 4 1 0 -0.506778 0.877766 1.940852 5 1 0 -0.506778 -0.877766 1.940852 6 1 0 -0.506778 0.877766 -0.412098 7 1 0 1.013557 0.000000 -0.412098 8 1 0 -0.506778 -0.877766 -0.412098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542645 0.000000 3 H 2.195726 1.091534 0.000000 4 H 2.195726 1.091534 1.755532 0.000000 5 H 2.195726 1.091534 1.755532 1.755532 0.000000 6 H 1.091534 2.195726 2.935689 2.352951 2.935689 7 H 1.091534 2.195726 2.352951 2.935689 2.935689 8 H 1.091534 2.195726 2.935689 2.935689 2.352951 6 7 8 6 H 0.000000 7 H 1.755532 0.000000 8 H 1.755532 1.755532 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.771322 2 6 0 0.000000 -0.000000 -0.771322 3 1 0 -0.877766 -0.506778 -1.176475 4 1 0 0.000000 1.013557 -1.176475 5 1 0 0.877766 -0.506778 -1.176475 6 1 0 0.000000 1.013557 1.176475 7 1 0 -0.877766 -0.506778 1.176475 8 1 0 0.877766 -0.506778 1.176475 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3550715 19.6232649 19.6232649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0429799560 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= 90 RedAO= T EigKep= 1.67D-04 NBF= 30 15 15 30 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 15 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410911/Gau-136776.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 (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E") (E") (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (A1") (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (E") (E") (A2") (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=23092514. 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. SCF Done: E(RB3LYP) = -79.8541245918 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 90 NOA= 9 NOB= 9 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.32797121D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23044141. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.10D-15 1.11D-08 XBig12= 1.48D+01 1.93D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.10D-15 1.11D-08 XBig12= 8.95D-01 3.65D-01. 9 vectors produced by pass 2 Test12= 8.10D-15 1.11D-08 XBig12= 1.23D-02 3.13D-02. 9 vectors produced by pass 3 Test12= 8.10D-15 1.11D-08 XBig12= 1.54D-04 3.23D-03. 9 vectors produced by pass 4 Test12= 8.10D-15 1.11D-08 XBig12= 5.74D-07 1.88D-04. 7 vectors produced by pass 5 Test12= 8.10D-15 1.11D-08 XBig12= 1.95D-09 1.13D-05. 5 vectors produced by pass 6 Test12= 8.10D-15 1.11D-08 XBig12= 3.73D-12 4.12D-07. 1 vectors produced by pass 7 Test12= 8.10D-15 1.11D-08 XBig12= 7.57D-15 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 58 with 9 vectors. Isotropic polarizability for W= 0.000000 26.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E") (E") (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (E") (E") (E") (E") (A1') (A2") (A2') (A1") (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E") (E") (E') (E') (E") (E") (A2") (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.15741 -10.15720 -0.75158 -0.61975 -0.43579 Alpha occ. eigenvalues -- -0.43579 -0.37099 -0.34432 -0.34432 Alpha virt. eigenvalues -- 0.01070 0.02866 0.05021 0.05021 0.07991 Alpha virt. eigenvalues -- 0.08568 0.08568 0.11965 0.11965 0.13272 Alpha virt. eigenvalues -- 0.21611 0.22127 0.22127 0.23336 0.27261 Alpha virt. eigenvalues -- 0.39819 0.39819 0.44344 0.44524 0.44524 Alpha virt. eigenvalues -- 0.51357 0.51357 0.53875 0.61013 0.61013 Alpha virt. eigenvalues -- 0.61736 0.61736 0.63563 0.72664 0.74885 Alpha virt. eigenvalues -- 0.96804 1.00063 1.00063 1.00574 1.00574 Alpha virt. eigenvalues -- 1.20458 1.20458 1.23210 1.27086 1.46839 Alpha virt. eigenvalues -- 1.47477 1.66657 1.66657 1.86019 1.86019 Alpha virt. eigenvalues -- 1.89638 1.93006 2.01483 2.01483 2.20263 Alpha virt. eigenvalues -- 2.20263 2.26439 2.26439 2.31274 2.36548 Alpha virt. eigenvalues -- 2.46239 2.46239 2.65290 2.65290 2.66152 Alpha virt. eigenvalues -- 2.70792 2.70792 2.92842 3.06022 3.08111 Alpha virt. eigenvalues -- 3.08111 3.29088 3.29088 3.32147 3.32670 Alpha virt. eigenvalues -- 3.32670 3.57420 3.60105 3.60105 4.15675 Alpha virt. eigenvalues -- 4.15675 4.36008 4.36008 4.44072 23.92587 Alpha virt. eigenvalues -- 24.01062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.970278 0.214419 -0.042008 -0.042008 -0.042008 0.419689 2 C 0.214419 4.970278 0.419689 0.419689 0.419689 -0.042008 3 H -0.042008 0.419689 0.588642 -0.033493 -0.033493 0.004572 4 H -0.042008 0.419689 -0.033493 0.588642 -0.033493 -0.014395 5 H -0.042008 0.419689 -0.033493 -0.033493 0.588642 0.004572 6 H 0.419689 -0.042008 0.004572 -0.014395 0.004572 0.588642 7 H 0.419689 -0.042008 -0.014395 0.004572 0.004572 -0.033493 8 H 0.419689 -0.042008 0.004572 0.004572 -0.014395 -0.033493 7 8 1 C 0.419689 0.419689 2 C -0.042008 -0.042008 3 H -0.014395 0.004572 4 H 0.004572 0.004572 5 H 0.004572 -0.014395 6 H -0.033493 -0.033493 7 H 0.588642 -0.033493 8 H -0.033493 0.588642 Mulliken charges: 1 1 C -0.317742 2 C -0.317742 3 H 0.105914 4 H 0.105914 5 H 0.105914 6 H 0.105914 7 H 0.105914 8 H 0.105914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C 0.079259 2 C 0.079259 3 H -0.026420 4 H -0.026419 5 H -0.026420 6 H -0.026419 7 H -0.026420 8 H -0.026420 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 Electronic spatial extent (au): = 111.2009 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= -15.0319 YY= -15.0319 ZZ= -15.7194 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2291 YY= 0.2291 ZZ= -0.4583 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.0589 ZZZ= -0.0000 XYY= -0.0000 XXY= -1.0589 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.6613 YYYY= -30.6613 ZZZZ= -99.3126 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.2204 XXZZ= -20.6109 YYZZ= -20.6109 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.204297995603D+01 E-N=-2.683401024446D+02 KE= 7.941119718136D+01 Symmetry A1 KE= 3.882599224358D+01 Symmetry A2 KE= 2.130959743669D+00 Symmetry B1 KE= 1.831482421084D+00 Symmetry B2 KE= 3.662276277303D+01 Exact polarizability: 25.668 -0.000 25.668 -0.000 -0.000 28.452 Approx polarizability: 34.236 0.000 34.236 0.000 0.000 33.413 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -297.2033 -10.6522 -0.4607 -0.4209 0.0018 0.0623 Low frequencies --- 0.0900 897.9817 897.9819 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4032280 0.4032363 0.2031501 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1" E' E' Frequencies -- -297.2033 897.9817 897.9819 Red. masses -- 1.0078 1.0596 1.0596 Frc consts -- 0.0524 0.5034 0.5034 IR Inten -- 0.0000 2.9997 2.9997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 0.05 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.05 0.00 0.05 -0.00 -0.00 3 1 -0.20 0.35 0.00 -0.03 0.21 -0.25 -0.17 0.03 0.44 4 1 0.41 0.00 -0.00 0.00 0.16 0.50 -0.23 0.00 0.00 5 1 -0.20 -0.35 0.00 0.03 0.21 -0.25 -0.17 -0.03 -0.44 6 1 -0.41 0.00 0.00 0.00 0.16 -0.50 -0.23 0.00 -0.00 7 1 0.20 -0.35 -0.00 -0.03 0.21 0.25 -0.17 0.03 -0.44 8 1 0.20 0.35 -0.00 0.03 0.21 0.25 -0.17 -0.03 0.44 4 5 6 A1' E" E" Frequencies -- 989.0210 1173.5213 1173.5215 Red. masses -- 3.9741 1.4666 1.4666 Frc consts -- 2.2903 1.1900 1.1900 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.37 0.14 0.00 0.00 -0.00 0.14 0.00 2 6 0.00 -0.00 -0.37 -0.14 -0.00 -0.00 0.00 -0.14 0.00 3 1 -0.01 -0.01 -0.35 0.11 -0.09 -0.43 -0.09 0.21 -0.25 4 1 -0.00 0.01 -0.35 0.27 0.00 -0.00 -0.00 0.06 0.50 5 1 0.01 -0.01 -0.35 0.11 0.09 0.43 0.09 0.21 -0.25 6 1 0.00 0.01 0.35 -0.27 0.00 0.00 -0.00 -0.06 0.50 7 1 -0.01 -0.01 0.35 -0.11 0.09 -0.43 0.09 -0.21 -0.25 8 1 0.01 -0.01 0.35 -0.11 -0.09 0.43 -0.09 -0.21 -0.25 7 8 9 A2" A1' E" Frequencies -- 1409.9604 1438.5105 1502.0774 Red. masses -- 1.1975 1.1737 1.0177 Frc consts -- 1.4026 1.4309 1.3528 IR Inten -- 0.9506 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.00 0.00 0.09 0.02 -0.00 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.09 -0.02 -0.00 -0.00 3 1 -0.14 -0.08 0.37 -0.14 -0.08 0.37 0.03 -0.26 0.25 4 1 -0.00 0.17 0.37 -0.00 0.17 0.37 0.48 -0.00 -0.00 5 1 0.14 -0.08 0.37 0.14 -0.08 0.37 0.03 0.26 -0.25 6 1 -0.00 -0.17 0.37 0.00 0.17 -0.37 -0.48 0.00 0.00 7 1 0.14 0.08 0.37 -0.14 -0.08 -0.37 -0.03 0.26 0.25 8 1 -0.14 0.08 0.37 0.14 -0.08 -0.37 -0.03 -0.26 -0.25 10 11 12 E" E' E' Frequencies -- 1502.0775 1511.1093 1511.1096 Red. masses -- 1.0177 1.0613 1.0613 Frc consts -- 1.3528 1.4279 1.4279 IR Inten -- 0.0000 12.5421 12.5430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.05 0.00 -0.00 -0.00 -0.05 0.00 2 6 0.00 -0.02 -0.00 -0.05 -0.00 -0.00 0.00 -0.05 -0.00 3 1 -0.26 0.33 0.15 0.04 -0.27 0.20 -0.27 0.35 0.12 4 1 -0.00 -0.12 -0.29 0.51 0.00 -0.00 -0.00 -0.12 -0.23 5 1 0.26 0.33 0.15 0.04 0.27 -0.20 0.27 0.35 0.12 6 1 0.00 0.12 -0.29 0.51 -0.00 -0.00 0.00 -0.12 0.23 7 1 0.26 -0.33 0.15 0.04 -0.27 -0.20 -0.27 0.35 -0.12 8 1 -0.26 -0.33 0.15 0.04 0.27 0.20 0.27 0.35 -0.12 13 14 15 A2" A1' E" Frequencies -- 3032.6033 3039.3304 3076.9247 Red. masses -- 1.0347 1.0372 1.1022 Frc consts -- 5.6065 5.6451 6.1484 IR Inten -- 65.0275 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.00 0.00 -0.04 0.00 0.07 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.04 -0.00 -0.07 0.00 3 1 -0.33 -0.19 -0.14 -0.33 -0.19 -0.14 0.24 0.12 0.10 4 1 -0.00 0.38 -0.14 -0.00 0.38 -0.14 -0.00 0.54 -0.21 5 1 0.33 -0.19 -0.14 0.33 -0.19 -0.14 -0.24 0.12 0.10 6 1 -0.00 -0.38 -0.14 0.00 0.38 0.14 -0.00 -0.54 -0.21 7 1 0.33 0.19 -0.14 -0.33 -0.19 0.14 -0.24 -0.12 0.10 8 1 -0.33 0.19 -0.14 0.33 -0.19 0.14 0.24 -0.12 0.10 16 17 18 E" E' E' Frequencies -- 3076.9253 3100.1115 3100.1115 Red. masses -- 1.1022 1.1016 1.1016 Frc consts -- 6.1484 6.2376 6.2376 IR Inten -- 0.0000 55.4632 55.4633 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.00 -0.00 -0.07 0.00 -0.07 0.00 0.00 2 6 -0.07 0.00 0.00 -0.00 -0.07 -0.00 -0.07 0.00 0.00 3 1 0.40 0.24 0.18 0.24 0.12 0.10 0.40 0.24 0.18 4 1 -0.02 -0.00 0.00 -0.00 0.54 -0.21 -0.02 -0.00 0.00 5 1 0.40 -0.24 -0.18 -0.24 0.12 0.10 0.40 -0.24 -0.18 6 1 0.02 -0.00 -0.00 -0.00 0.54 0.21 -0.02 -0.00 -0.00 7 1 -0.40 -0.24 0.18 0.24 0.12 -0.10 0.40 0.24 -0.18 8 1 -0.40 0.24 -0.18 -0.24 0.12 -0.10 0.40 -0.24 0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.183512 91.969466 91.969466 X 0.000000 0.355146 0.934811 Y 0.000000 0.934811 -0.355146 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.90443 0.94177 0.94177 Rotational constants (GHZ): 81.35507 19.62326 19.62326 1 imaginary frequencies ignored. Zero-point vibrational energy 193991.7 (Joules/Mol) 46.36513 (Kcal/Mol) Vibrational temperatures: 1292.00 1292.00 1422.98 1688.44 1688.44 (Kelvin) 2028.62 2069.70 2161.15 2161.15 2174.15 2174.15 4363.24 4372.92 4427.01 4427.01 4460.37 4460.37 Zero-point correction= 0.073888 (Hartree/Particle) Thermal correction to Energy= 0.076937 Thermal correction to Enthalpy= 0.077881 Thermal correction to Gibbs Free Energy= 0.052704 Sum of electronic and zero-point Energies= -79.780237 Sum of electronic and thermal Energies= -79.777187 Sum of electronic and thermal Enthalpies= -79.776243 Sum of electronic and thermal Free Energies= -79.801421 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.279 8.291 52.991 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.307 Vibrational 46.501 2.329 0.550 Q Log10(Q) Ln(Q) Total Bot 0.572700D-24 -24.242073 -55.819435 Total V=0 0.554375D+10 9.743804 22.435938 Vib (Bot) 0.108248D-33 -33.965580 -78.208639 Vib (V=0) 0.104784D+01 0.020296 0.046734 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647373D+07 6.811154 15.683263 Rotational 0.817247D+03 2.912353 6.705941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 -0.000118160 2 6 -0.000000000 -0.000000000 0.000118160 3 1 -0.000000211 -0.000000000 -0.000033925 4 1 0.000000105 -0.000000183 -0.000033925 5 1 0.000000105 0.000000183 -0.000033925 6 1 0.000000105 -0.000000183 0.000033925 7 1 -0.000000211 -0.000000000 0.000033925 8 1 0.000000105 0.000000183 0.000033925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118160 RMS 0.000038095 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032309 RMS 0.000021437 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00206 0.04470 0.04470 0.04733 0.04733 Eigenvalues --- 0.11604 0.12164 0.13599 0.13599 0.16789 Eigenvalues --- 0.16789 0.30298 0.32967 0.32967 0.33309 Eigenvalues --- 0.33309 0.34234 0.34433 Eigenvectors required to have negative eigenvalues: D6 D3 D5 D9 D4 1 0.33333 0.33333 0.33333 0.33333 0.33333 D2 D8 D1 D7 R7 1 0.33333 0.33333 0.33333 0.33333 -0.00000 Angle between quadratic step and forces= 10.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018184 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.32D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91518 0.00002 0.00000 0.00027 0.00027 2.91544 R2 2.06270 -0.00001 0.00000 -0.00006 -0.00006 2.06264 R3 2.06270 -0.00001 0.00000 -0.00006 -0.00006 2.06264 R4 2.06270 -0.00001 0.00000 -0.00006 -0.00006 2.06264 R5 2.06270 -0.00001 0.00000 -0.00006 -0.00006 2.06264 R6 2.06270 -0.00001 0.00000 -0.00006 -0.00006 2.06264 R7 2.06270 -0.00001 0.00000 -0.00006 -0.00006 2.06264 A1 1.95107 -0.00003 0.00000 -0.00025 -0.00025 1.95083 A2 1.95107 -0.00003 0.00000 -0.00025 -0.00025 1.95083 A3 1.95107 -0.00003 0.00000 -0.00025 -0.00025 1.95083 A4 1.86852 0.00003 0.00000 0.00027 0.00027 1.86878 A5 1.86852 0.00003 0.00000 0.00027 0.00027 1.86878 A6 1.86852 0.00003 0.00000 0.00027 0.00027 1.86878 A7 1.95107 -0.00003 0.00000 -0.00025 -0.00025 1.95083 A8 1.95107 -0.00003 0.00000 -0.00025 -0.00025 1.95083 A9 1.95107 -0.00003 0.00000 -0.00025 -0.00025 1.95083 A10 1.86852 0.00003 0.00000 0.00027 0.00027 1.86878 A11 1.86852 0.00003 0.00000 0.00027 0.00027 1.86878 A12 1.86852 0.00003 0.00000 0.00027 0.00027 1.86878 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D8 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 D9 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-5.241858D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7883 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.7883 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.7883 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.0581 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.0581 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.0581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7883 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7883 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.7883 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.0581 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.0581 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.0581 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -120.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 120.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 120.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -120.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 120.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -120.0 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.265960D+02 0.394112D+01 0.438509D+01 aniso 0.278430D+01 0.412590D+00 0.459068D+00 xx 0.256679D+02 0.380359D+01 0.423206D+01 yx -0.410738D-04 -0.608651D-05 -0.677215D-05 yy 0.256679D+02 0.380359D+01 0.423207D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.284522D+02 0.421618D+01 0.469113D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-311+G(2d,p)\C2H6\ESSELMAN\26-Sep-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C2H6 staggered-ethane D3h\\0,1\C,0.,-0.0000000002,-0.00694 53151\C,0.,-0.0000000002,1.5356993151\H,1.0135567903,0.0000000018,1.94 08524774\H,-0.5067783968,0.8777659274,1.9408524774\H,-0.5067783934,-0. 8777659297,1.9408524774\H,-0.5067783968,0.8777659274,-0.4120984774\H,1 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SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 10.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 26 13:38:12 2026.