Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113972/Gau-7891.inp" -scrdir="/scratch/webmo-13362/113972/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7892. 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: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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; 1/14=-1,18=20,19=15,26=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 ethane eclipsed TS ----------------------- 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 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 120. D4 -120. D5 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 120.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -120.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -120.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 120.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 0.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 120.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -120.0 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 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 1 0 -0.513831 -0.889981 -0.363333 7 1 0 -0.513831 0.889981 -0.363333 8 1 0 1.027662 0.000000 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 H 1.090000 2.163046 2.882021 2.882021 2.266667 7 H 1.090000 2.163046 2.882021 2.266667 2.882021 8 H 1.090000 2.163046 2.266667 2.882021 2.882021 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 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 0.770000 2 6 0 0.000000 0.000000 -0.770000 3 1 0 0.889981 -0.513831 -1.133333 4 1 0 -0.889981 -0.513831 -1.133333 5 1 0 0.000000 1.027662 -1.133333 6 1 0 0.000000 1.027662 1.133333 7 1 0 -0.889981 -0.513831 1.133333 8 1 0 0.889981 -0.513831 1.133333 --------------------------------------------------------------------- Rotational constants (GHZ): 79.1371360 20.0629784 20.0629784 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2408323133 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= 42 RedAO= T EigKep= 7.57D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') (E') (E') (A2") (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1296348. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8241637733 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (E') (E') (A2") (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.16828 -10.16808 -0.74796 -0.60844 -0.43552 Alpha occ. eigenvalues -- -0.43552 -0.35166 -0.33985 -0.33985 Alpha virt. eigenvalues -- 0.10208 0.13565 0.13565 0.16244 0.23846 Alpha virt. eigenvalues -- 0.24091 0.24091 0.51238 0.54008 0.54008 Alpha virt. eigenvalues -- 0.66914 0.67766 0.67766 0.86192 0.86192 Alpha virt. eigenvalues -- 0.90829 0.92617 0.92617 0.98457 1.04292 Alpha virt. eigenvalues -- 1.48172 1.48172 1.48249 1.93724 2.09150 Alpha virt. eigenvalues -- 2.09150 2.14528 2.14528 2.39862 2.39862 Alpha virt. eigenvalues -- 2.59050 4.13961 4.39210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037779 0.351021 -0.037021 -0.037021 -0.037021 0.387857 2 C 0.351021 5.037779 0.387857 0.387857 0.387857 -0.037021 3 H -0.037021 0.387857 0.565971 -0.029766 -0.029766 0.003511 4 H -0.037021 0.387857 -0.029766 0.565971 -0.029766 0.003511 5 H -0.037021 0.387857 -0.029766 -0.029766 0.565971 -0.011398 6 H 0.387857 -0.037021 0.003511 0.003511 -0.011398 0.565971 7 H 0.387857 -0.037021 0.003511 -0.011398 0.003511 -0.029766 8 H 0.387857 -0.037021 -0.011398 0.003511 0.003511 -0.029766 7 8 1 C 0.387857 0.387857 2 C -0.037021 -0.037021 3 H 0.003511 -0.011398 4 H -0.011398 0.003511 5 H 0.003511 0.003511 6 H -0.029766 -0.029766 7 H 0.565971 -0.029766 8 H -0.029766 0.565971 Mulliken charges: 1 1 C -0.441306 2 C -0.441306 3 H 0.147102 4 H 0.147102 5 H 0.147102 6 H 0.147102 7 H 0.147102 8 H 0.147102 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): = 108.7903 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= -14.5271 YY= -14.5271 ZZ= -15.6463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3731 YY= 0.3731 ZZ= -0.7462 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0166 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.0166 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.2367 YYYY= -28.2367 ZZZZ= -92.5322 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4122 XXZZ= -19.0524 YYZZ= -19.0524 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.224083231327D+01 E-N=-2.683492029735D+02 KE= 7.903343566116D+01 Symmetry A1 KE= 3.861502688739D+01 Symmetry A2 KE= 2.121693160876D+00 Symmetry B1 KE= 1.803578813781D+00 Symmetry B2 KE= 3.649313679912D+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 0.007731289 2 6 0.000000000 0.000000000 -0.007731289 3 1 0.000150164 0.000000000 0.006925757 4 1 -0.000075082 0.000130046 0.006925757 5 1 -0.000075082 -0.000130046 0.006925757 6 1 -0.000075082 -0.000130046 -0.006925757 7 1 -0.000075082 0.000130046 -0.006925757 8 1 0.000150164 0.000000000 -0.006925757 ------------------------------------------------------------------- Cartesian Forces: Max 0.007731289 RMS 0.004120465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013045982 RMS 0.005143032 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 --- 0.00237 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-3.95048682D-03 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04854813 RMS(Int)= 0.00089387 Iteration 2 RMS(Cart)= 0.00068382 RMS(Int)= 0.00053401 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00053401 ClnCor: largest displacement from symmetrization is 1.68D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01305 0.00000 0.04512 0.04512 2.95530 R2 2.05980 0.00245 0.00000 0.00696 0.00696 2.06676 R3 2.05980 0.00245 0.00000 0.00696 0.00696 2.06676 R4 2.05980 0.00245 0.00000 0.00696 0.00696 2.06676 R5 2.05980 0.00245 0.00000 0.00696 0.00696 2.06676 R6 2.05980 0.00245 0.00000 0.00696 0.00696 2.06676 R7 2.05980 0.00245 0.00000 0.00696 0.00696 2.06676 A1 1.91063 0.00667 0.00000 0.04070 0.03986 1.95049 A2 1.91063 0.00667 0.00000 0.04070 0.03986 1.95049 A3 1.91063 0.00667 0.00000 0.04070 0.03986 1.95049 A4 1.91063 -0.00667 0.00000 -0.04070 -0.04149 1.86915 A5 1.91063 -0.00667 0.00000 -0.04070 -0.04149 1.86915 A6 1.91063 -0.00667 0.00000 -0.04070 -0.04149 1.86915 A7 1.91063 0.00667 0.00000 0.04070 0.03986 1.95049 A8 1.91063 0.00667 0.00000 0.04070 0.03986 1.95049 A9 1.91063 0.00667 0.00000 0.04070 0.03986 1.95049 A10 1.91063 -0.00667 0.00000 -0.04070 -0.04149 1.86915 A11 1.91063 -0.00667 0.00000 -0.04070 -0.04149 1.86915 A12 1.91063 -0.00667 0.00000 -0.04070 -0.04149 1.86915 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D9 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.013046 0.000450 NO RMS Force 0.005143 0.000300 NO Maximum Displacement 0.101976 0.001800 NO RMS Displacement 0.048709 0.001200 NO Predicted change in Energy=-2.018410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.011938 2 6 0 0.000000 0.000000 1.551938 3 1 0 1.015789 0.000000 1.957296 4 1 0 -0.507894 0.879699 1.957296 5 1 0 -0.507894 -0.879699 1.957296 6 1 0 -0.507894 -0.879699 -0.417296 7 1 0 -0.507894 0.879699 -0.417296 8 1 0 1.015789 0.000000 -0.417296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563876 0.000000 3 H 2.215787 1.093683 0.000000 4 H 2.215787 1.093683 1.759397 0.000000 5 H 2.215787 1.093683 1.759397 1.759397 0.000000 6 H 1.093683 2.215787 2.955363 2.955363 2.374593 7 H 1.093683 2.215787 2.955363 2.374593 2.955363 8 H 1.093683 2.215787 2.374593 2.955363 2.955363 6 7 8 6 H 0.000000 7 H 1.759397 0.000000 8 H 1.759397 1.759397 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 0.781938 2 6 0 0.000000 0.000000 -0.781938 3 1 0 0.879699 -0.507894 -1.187296 4 1 0 -0.879699 -0.507894 -1.187296 5 1 0 0.000000 1.015789 -1.187296 6 1 0 0.000000 1.015789 1.187296 7 1 0 -0.879699 -0.507894 1.187296 8 1 0 0.879699 -0.507894 1.187296 --------------------------------------------------------------------- Rotational constants (GHZ): 80.9979763 19.2026571 19.2026571 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7451622950 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= 42 RedAO= T EigKep= 8.47D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 Initial guess from the checkpoint file: "/scratch/webmo-13362/113972/Gau-7892.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1296348. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8257482847 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0111 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 0.008935417 2 6 0.000000000 0.000000000 -0.008935417 3 1 0.000886922 0.000000000 -0.000236453 4 1 -0.000443461 0.000768097 -0.000236453 5 1 -0.000443461 -0.000768097 -0.000236453 6 1 -0.000443461 -0.000768097 0.000236453 7 1 -0.000443461 0.000768097 0.000236453 8 1 0.000886922 0.000000000 0.000236453 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935417 RMS 0.002619944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009644775 RMS 0.001888200 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-03 DEPred=-2.02D-03 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4684D-01 Trust test= 7.85D-01 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05298 0.05298 0.05298 0.05298 Eigenvalues --- 0.15152 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.34338 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.36519 RFO step: Lambda=-1.70827564D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.15425. Iteration 1 RMS(Cart)= 0.00806349 RMS(Int)= 0.00007589 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00007587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007587 ClnCor: largest displacement from symmetrization is 5.20D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95530 -0.00964 -0.00696 -0.01987 -0.02683 2.92847 R2 2.06676 0.00074 -0.00107 0.00314 0.00206 2.06882 R3 2.06676 0.00074 -0.00107 0.00314 0.00206 2.06882 R4 2.06676 0.00074 -0.00107 0.00314 0.00206 2.06882 R5 2.06676 0.00074 -0.00107 0.00314 0.00206 2.06882 R6 2.06676 0.00074 -0.00107 0.00314 0.00206 2.06882 R7 2.06676 0.00074 -0.00107 0.00314 0.00206 2.06882 A1 1.95049 -0.00052 -0.00615 0.00464 -0.00139 1.94910 A2 1.95049 -0.00052 -0.00615 0.00464 -0.00139 1.94910 A3 1.95049 -0.00052 -0.00615 0.00464 -0.00139 1.94910 A4 1.86915 0.00056 0.00640 -0.00501 0.00150 1.87065 A5 1.86915 0.00056 0.00640 -0.00501 0.00150 1.87065 A6 1.86915 0.00056 0.00640 -0.00501 0.00150 1.87065 A7 1.95049 -0.00052 -0.00615 0.00464 -0.00139 1.94910 A8 1.95049 -0.00052 -0.00615 0.00464 -0.00139 1.94910 A9 1.95049 -0.00052 -0.00615 0.00464 -0.00139 1.94910 A10 1.86915 0.00056 0.00640 -0.00501 0.00150 1.87065 A11 1.86915 0.00056 0.00640 -0.00501 0.00150 1.87065 A12 1.86915 0.00056 0.00640 -0.00501 0.00150 1.87065 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D9 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.009645 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.015321 0.001800 NO RMS Displacement 0.008066 0.001200 NO Predicted change in Energy=-1.369814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.004839 2 6 0 0.000000 0.000000 1.544839 3 1 0 1.017365 0.000000 1.949189 4 1 0 -0.508683 0.881064 1.949189 5 1 0 -0.508683 -0.881064 1.949189 6 1 0 -0.508683 -0.881064 -0.409189 7 1 0 -0.508683 0.881064 -0.409189 8 1 0 1.017365 0.000000 -0.409189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549678 0.000000 3 H 2.203011 1.094774 0.000000 4 H 2.203011 1.094774 1.762128 0.000000 5 H 2.203011 1.094774 1.762128 1.762128 0.000000 6 H 1.094774 2.203011 2.943984 2.943984 2.358378 7 H 1.094774 2.203011 2.943984 2.358378 2.943984 8 H 1.094774 2.203011 2.358378 2.943984 2.943984 6 7 8 6 H 0.000000 7 H 1.762128 0.000000 8 H 1.762128 1.762128 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 0.774839 2 6 0 0.000000 0.000000 -0.774839 3 1 0 0.881064 -0.508683 -1.179189 4 1 0 -0.881064 -0.508683 -1.179189 5 1 0 0.000000 1.017365 -1.179189 6 1 0 0.000000 1.017365 1.179189 7 1 0 -0.881064 -0.508683 1.179189 8 1 0 0.881064 -0.508683 1.179189 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7471460 19.4776501 19.4776501 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8952156746 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= 42 RedAO= T EigKep= 8.25D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 Initial guess from the checkpoint file: "/scratch/webmo-13362/113972/Gau-7892.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1296348. 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) = -79.8259150443 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0109 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 0.002705744 2 6 0.000000000 0.000000000 -0.002705744 3 1 0.000014249 0.000000000 0.000207707 4 1 -0.000007124 0.000012340 0.000207707 5 1 -0.000007124 -0.000012340 0.000207707 6 1 -0.000007124 -0.000012340 -0.000207707 7 1 -0.000007124 0.000012340 -0.000207707 8 1 0.000014249 0.000000000 -0.000207707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705744 RMS 0.000787987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082625 RMS 0.000414241 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-04 DEPred=-1.37D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 7.5149D-01 8.3273D-02 Trust test= 1.22D+00 RLast= 2.78D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05312 0.05312 0.05312 0.05312 Eigenvalues --- 0.13796 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29947 0.34561 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-1.13097734D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.23104. Iteration 1 RMS(Cart)= 0.00132361 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 ClnCor: largest displacement from symmetrization is 4.28D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92847 -0.00208 -0.00620 -0.00283 -0.00903 2.91943 R2 2.06882 0.00009 0.00048 0.00002 0.00049 2.06932 R3 2.06882 0.00009 0.00048 0.00002 0.00049 2.06932 R4 2.06882 0.00009 0.00048 0.00002 0.00049 2.06932 R5 2.06882 0.00009 0.00048 0.00002 0.00049 2.06932 R6 2.06882 0.00009 0.00048 0.00002 0.00049 2.06932 R7 2.06882 0.00009 0.00048 0.00002 0.00049 2.06932 A1 1.94910 0.00018 -0.00032 0.00236 0.00203 1.95113 A2 1.94910 0.00018 -0.00032 0.00236 0.00203 1.95113 A3 1.94910 0.00018 -0.00032 0.00236 0.00203 1.95113 A4 1.87065 -0.00019 0.00035 -0.00254 -0.00219 1.86845 A5 1.87065 -0.00019 0.00035 -0.00254 -0.00219 1.86845 A6 1.87065 -0.00019 0.00035 -0.00254 -0.00219 1.86845 A7 1.94910 0.00018 -0.00032 0.00236 0.00203 1.95113 A8 1.94910 0.00018 -0.00032 0.00236 0.00203 1.95113 A9 1.94910 0.00018 -0.00032 0.00236 0.00203 1.95113 A10 1.87065 -0.00019 0.00035 -0.00254 -0.00219 1.86845 A11 1.87065 -0.00019 0.00035 -0.00254 -0.00219 1.86845 A12 1.87065 -0.00019 0.00035 -0.00254 -0.00219 1.86845 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D9 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002083 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.004516 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-1.219873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.002449 2 6 0 0.000000 0.000000 1.542449 3 1 0 1.016783 0.000000 1.948963 4 1 0 -0.508391 0.880560 1.948963 5 1 0 -0.508391 -0.880560 1.948963 6 1 0 -0.508391 -0.880560 -0.408963 7 1 0 -0.508391 0.880560 -0.408963 8 1 0 1.016783 0.000000 -0.408963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544898 0.000000 3 H 2.200422 1.095035 0.000000 4 H 2.200422 1.095035 1.761120 0.000000 5 H 2.200422 1.095035 1.761120 1.761120 0.000000 6 H 1.095035 2.200422 2.943019 2.943019 2.357926 7 H 1.095035 2.200422 2.943019 2.357926 2.943019 8 H 1.095035 2.200422 2.357926 2.943019 2.943019 6 7 8 6 H 0.000000 7 H 1.761120 0.000000 8 H 1.761120 1.761120 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 0.772449 2 6 0 0.000000 0.000000 -0.772449 3 1 0 0.880560 -0.508391 -1.178963 4 1 0 -0.880560 -0.508391 -1.178963 5 1 0 0.000000 1.016783 -1.178963 6 1 0 0.000000 1.016783 1.178963 7 1 0 -0.880560 -0.508391 1.178963 8 1 0 0.880560 -0.508391 1.178963 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8396411 19.5496462 19.5496462 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9408004726 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= 42 RedAO= T EigKep= 8.20D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 Initial guess from the checkpoint file: "/scratch/webmo-13362/113972/Gau-7892.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1296348. 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) = -79.8259275182 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -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 0.000118722 2 6 0.000000000 0.000000000 -0.000118722 3 1 -0.000012069 0.000000000 0.000041871 4 1 0.000006035 -0.000010452 0.000041871 5 1 0.000006035 0.000010452 0.000041871 6 1 0.000006035 0.000010452 -0.000041871 7 1 0.000006035 -0.000010452 -0.000041871 8 1 -0.000012069 0.000000000 -0.000041871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118722 RMS 0.000040611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044724 RMS 0.000028296 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= -1.25D-05 DEPred=-1.22D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 7.5149D-01 3.5081D-02 Trust test= 1.02D+00 RLast= 1.17D-02 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.05291 0.05291 0.05291 0.05291 Eigenvalues --- 0.12396 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31494 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.91454464D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04583 -0.04583 Iteration 1 RMS(Cart)= 0.00023952 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.52D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91943 0.00001 -0.00041 0.00018 -0.00023 2.91920 R2 2.06932 0.00000 0.00002 0.00001 0.00004 2.06935 R3 2.06932 0.00000 0.00002 0.00001 0.00004 2.06935 R4 2.06932 0.00000 0.00002 0.00001 0.00004 2.06935 R5 2.06932 0.00000 0.00002 0.00001 0.00004 2.06935 R6 2.06932 0.00000 0.00002 0.00001 0.00004 2.06935 R7 2.06932 0.00000 0.00002 0.00001 0.00004 2.06935 A1 1.95113 0.00004 0.00009 0.00021 0.00030 1.95143 A2 1.95113 0.00004 0.00009 0.00021 0.00030 1.95143 A3 1.95113 0.00004 0.00009 0.00021 0.00030 1.95143 A4 1.86845 -0.00004 -0.00010 -0.00022 -0.00032 1.86813 A5 1.86845 -0.00004 -0.00010 -0.00022 -0.00032 1.86813 A6 1.86845 -0.00004 -0.00010 -0.00022 -0.00032 1.86813 A7 1.95113 0.00004 0.00009 0.00021 0.00030 1.95143 A8 1.95113 0.00004 0.00009 0.00021 0.00030 1.95143 A9 1.95113 0.00004 0.00009 0.00021 0.00030 1.95143 A10 1.86845 -0.00004 -0.00010 -0.00022 -0.00032 1.86813 A11 1.86845 -0.00004 -0.00010 -0.00022 -0.00032 1.86813 A12 1.86845 -0.00004 -0.00010 -0.00022 -0.00032 1.86813 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D9 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-8.045441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5449 -DE/DX = 0.0 ! ! R2 R(1,6) 1.095 -DE/DX = 0.0 ! ! R3 R(1,7) 1.095 -DE/DX = 0.0 ! ! R4 R(1,8) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.095 -DE/DX = 0.0 ! ! R6 R(2,4) 1.095 -DE/DX = 0.0 ! ! R7 R(2,5) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7917 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.7917 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.7917 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.0543 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.0543 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.0543 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7917 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7917 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.7917 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.0543 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.0543 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.0543 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 120.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -120.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -120.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 120.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 120.0 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -120.0 -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 -0.002449 2 6 0 0.000000 0.000000 1.542449 3 1 0 1.016783 0.000000 1.948963 4 1 0 -0.508391 0.880560 1.948963 5 1 0 -0.508391 -0.880560 1.948963 6 1 0 -0.508391 -0.880560 -0.408963 7 1 0 -0.508391 0.880560 -0.408963 8 1 0 1.016783 0.000000 -0.408963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544898 0.000000 3 H 2.200422 1.095035 0.000000 4 H 2.200422 1.095035 1.761120 0.000000 5 H 2.200422 1.095035 1.761120 1.761120 0.000000 6 H 1.095035 2.200422 2.943019 2.943019 2.357926 7 H 1.095035 2.200422 2.943019 2.357926 2.943019 8 H 1.095035 2.200422 2.357926 2.943019 2.943019 6 7 8 6 H 0.000000 7 H 1.761120 0.000000 8 H 1.761120 1.761120 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 0.772449 2 6 0 0.000000 0.000000 -0.772449 3 1 0 0.880560 -0.508391 -1.178963 4 1 0 -0.880560 -0.508391 -1.178963 5 1 0 0.000000 1.016783 -1.178963 6 1 0 0.000000 1.016783 1.178963 7 1 0 -0.880560 -0.508391 1.178963 8 1 0 0.880560 -0.508391 1.178963 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8396411 19.5496462 19.5496462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17186 -10.17167 -0.74409 -0.61357 -0.42863 Alpha occ. eigenvalues -- -0.42863 -0.36232 -0.33815 -0.33815 Alpha virt. eigenvalues -- 0.10539 0.13530 0.13530 0.15449 0.23693 Alpha virt. eigenvalues -- 0.23693 0.24193 0.51853 0.53490 0.53490 Alpha virt. eigenvalues -- 0.66574 0.68983 0.68983 0.85849 0.85849 Alpha virt. eigenvalues -- 0.91527 0.91527 0.91678 0.97776 1.03891 Alpha virt. eigenvalues -- 1.46796 1.49011 1.49011 1.91571 2.06007 Alpha virt. eigenvalues -- 2.06007 2.12865 2.12865 2.41914 2.41914 Alpha virt. eigenvalues -- 2.57871 4.13145 4.38550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030998 0.355731 -0.033555 -0.033555 -0.033555 0.385591 2 C 0.355731 5.030998 0.385591 0.385591 0.385591 -0.033555 3 H -0.033555 0.385591 0.568428 -0.032141 -0.032141 0.003073 4 H -0.033555 0.385591 -0.032141 0.568428 -0.032141 0.003073 5 H -0.033555 0.385591 -0.032141 -0.032141 0.568428 -0.009942 6 H 0.385591 -0.033555 0.003073 0.003073 -0.009942 0.568428 7 H 0.385591 -0.033555 0.003073 -0.009942 0.003073 -0.032141 8 H 0.385591 -0.033555 -0.009942 0.003073 0.003073 -0.032141 7 8 1 C 0.385591 0.385591 2 C -0.033555 -0.033555 3 H 0.003073 -0.009942 4 H -0.009942 0.003073 5 H 0.003073 0.003073 6 H -0.032141 -0.032141 7 H 0.568428 -0.032141 8 H -0.032141 0.568428 Mulliken charges: 1 1 C -0.442837 2 C -0.442837 3 H 0.147612 4 H 0.147612 5 H 0.147612 6 H 0.147612 7 H 0.147612 8 H 0.147612 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): = 110.6272 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= -14.6925 YY= -14.6925 ZZ= -15.1687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1587 YY= 0.1587 ZZ= -0.3174 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9339 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9339 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.3899 YYYY= -28.3899 ZZZZ= -93.9939 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4633 XXZZ= -19.3380 YYZZ= -19.3380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.194080047262D+01 E-N=-2.676943734683D+02 KE= 7.897019559367D+01 Symmetry A1 KE= 3.861330077365D+01 Symmetry A2 KE= 2.102771657618D+00 Symmetry B1 KE= 1.808239326877D+00 Symmetry B2 KE= 3.644588383553D+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=1.54489816 B2=1.09503471 B3=1.09503471 B4=1.09503471 B5=1.09503471 B6=1.09503471 B7=1.09503471 A1=111.79173618 A2=111.79173618 A3=111.79173618 A4=111.79173618 A5=111.79173618 A6=111.79173618 D1=120. D2=-120. D3=120. D4=-120. D5=0. 1\1\GINC-COMPUTE-0-9\FOpt\RB3LYP\6-31G(d)\C2H6\BESSELMAN\25-Apr-2017\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H6 ethane eclipsed T S\\0,1\C,0.,0.,-0.0024490799\C,0.,0.,1.5424490799\H,1.0167828513,0.,1. 9489631031\H,-0.5083914256,0.8805597793,1.9489631031\H,-0.5083914256,- 0.8805597793,1.9489631031\H,-0.5083914256,-0.8805597793,-0.4089631031\ H,-0.5083914256,0.8805597793,-0.4089631031\H,1.0167828513,0.,-0.408963 1031\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-79.8259275\RMSD=3.078e- 09\RMSF=4.061e-05\Dipole=0.,0.,0.\Quadrupole=0.1180057,0.1180057,-0.23 60113,0.,0.,0.\PG=D03H [C3(C1.C1),3SGV(H2)]\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:10:56 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/113972/Gau-7892.chk" ----------------------- C2H6 ethane eclipsed TS ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.0024490799 C,0,0.,0.,1.5424490799 H,0,1.0167828513,0.,1.9489631031 H,0,-0.5083914256,0.8805597793,1.9489631031 H,0,-0.5083914256,-0.8805597793,1.9489631031 H,0,-0.5083914256,-0.8805597793,-0.4089631031 H,0,-0.5083914256,0.8805597793,-0.4089631031 H,0,1.0167828513,0.,-0.4089631031 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5449 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.095 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.095 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7917 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.7917 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.7917 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.0543 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 107.0543 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.0543 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7917 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.7917 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.7917 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.0543 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.0543 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.0543 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 120.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -120.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -120.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) 120.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 120.0 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.002449 2 6 0 0.000000 0.000000 1.542449 3 1 0 1.016783 0.000000 1.948963 4 1 0 -0.508391 0.880560 1.948963 5 1 0 -0.508391 -0.880560 1.948963 6 1 0 -0.508391 -0.880560 -0.408963 7 1 0 -0.508391 0.880560 -0.408963 8 1 0 1.016783 0.000000 -0.408963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544898 0.000000 3 H 2.200422 1.095035 0.000000 4 H 2.200422 1.095035 1.761120 0.000000 5 H 2.200422 1.095035 1.761120 1.761120 0.000000 6 H 1.095035 2.200422 2.943019 2.943019 2.357926 7 H 1.095035 2.200422 2.943019 2.357926 2.943019 8 H 1.095035 2.200422 2.357926 2.943019 2.943019 6 7 8 6 H 0.000000 7 H 1.761120 0.000000 8 H 1.761120 1.761120 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 0.772449 2 6 0 0.000000 0.000000 -0.772449 3 1 0 0.880560 -0.508391 -1.178963 4 1 0 -0.880560 -0.508391 -1.178963 5 1 0 0.000000 1.016783 -1.178963 6 1 0 0.000000 1.016783 1.178963 7 1 0 -0.880560 -0.508391 1.178963 8 1 0 0.880560 -0.508391 1.178963 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8396411 19.5496462 19.5496462 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9408004726 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= 42 RedAO= T EigKep= 8.20D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 Initial guess from the checkpoint file: "/scratch/webmo-13362/113972/Gau-7892.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') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") Keep R1 ints in memory in symmetry-blocked form, NReq=1296348. 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) = -79.8259275182 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -V/T= 2.0108 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 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=1272736. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.30D-15 1.11D-08 XBig12= 1.17D+01 1.81D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.30D-15 1.11D-08 XBig12= 3.48D-01 2.36D-01. 9 vectors produced by pass 2 Test12= 3.30D-15 1.11D-08 XBig12= 2.58D-03 1.72D-02. 9 vectors produced by pass 3 Test12= 3.30D-15 1.11D-08 XBig12= 1.84D-05 1.27D-03. 9 vectors produced by pass 4 Test12= 3.30D-15 1.11D-08 XBig12= 3.58D-08 6.36D-05. 8 vectors produced by pass 5 Test12= 3.30D-15 1.11D-08 XBig12= 3.23D-11 2.07D-06. 3 vectors produced by pass 6 Test12= 3.30D-15 1.11D-08 XBig12= 2.71D-14 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 56 with 9 vectors. Isotropic polarizability for W= 0.000000 22.45 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') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17186 -10.17167 -0.74409 -0.61357 -0.42863 Alpha occ. eigenvalues -- -0.42863 -0.36232 -0.33815 -0.33815 Alpha virt. eigenvalues -- 0.10539 0.13530 0.13530 0.15449 0.23693 Alpha virt. eigenvalues -- 0.23693 0.24193 0.51853 0.53490 0.53490 Alpha virt. eigenvalues -- 0.66574 0.68983 0.68983 0.85849 0.85849 Alpha virt. eigenvalues -- 0.91527 0.91527 0.91678 0.97776 1.03891 Alpha virt. eigenvalues -- 1.46796 1.49011 1.49011 1.91571 2.06007 Alpha virt. eigenvalues -- 2.06007 2.12865 2.12865 2.41914 2.41914 Alpha virt. eigenvalues -- 2.57871 4.13145 4.38550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030998 0.355731 -0.033555 -0.033555 -0.033555 0.385591 2 C 0.355731 5.030998 0.385591 0.385591 0.385591 -0.033555 3 H -0.033555 0.385591 0.568428 -0.032141 -0.032141 0.003073 4 H -0.033555 0.385591 -0.032141 0.568428 -0.032141 0.003073 5 H -0.033555 0.385591 -0.032141 -0.032141 0.568428 -0.009942 6 H 0.385591 -0.033555 0.003073 0.003073 -0.009942 0.568428 7 H 0.385591 -0.033555 0.003073 -0.009942 0.003073 -0.032141 8 H 0.385591 -0.033555 -0.009942 0.003073 0.003073 -0.032141 7 8 1 C 0.385591 0.385591 2 C -0.033555 -0.033555 3 H 0.003073 -0.009942 4 H -0.009942 0.003073 5 H 0.003073 0.003073 6 H -0.032141 -0.032141 7 H 0.568428 -0.032141 8 H -0.032141 0.568428 Mulliken charges: 1 1 C -0.442837 2 C -0.442837 3 H 0.147612 4 H 0.147612 5 H 0.147612 6 H 0.147612 7 H 0.147612 8 H 0.147612 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 0.093884 2 C 0.093884 3 H -0.031294 4 H -0.031294 5 H -0.031295 6 H -0.031295 7 H -0.031294 8 H -0.031294 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000001 Electronic spatial extent (au): = 110.6272 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= -14.6925 YY= -14.6925 ZZ= -15.1687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1587 YY= 0.1587 ZZ= -0.3174 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9339 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9339 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.3899 YYYY= -28.3899 ZZZZ= -93.9939 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4633 XXZZ= -19.3380 YYZZ= -19.3380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.194080047262D+01 E-N=-2.676943733718D+02 KE= 7.897019555755D+01 Symmetry A1 KE= 3.861330075968D+01 Symmetry A2 KE= 2.102771651820D+00 Symmetry B1 KE= 1.808239320978D+00 Symmetry B2 KE= 3.644588382507D+01 Exact polarizability: 21.961 0.000 21.961 0.000 0.000 23.438 Approx polarizability: 28.025 0.000 28.025 0.000 0.000 26.573 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 --- -304.7998 -11.6083 -11.5137 -5.8661 0.0268 0.0474 Low frequencies --- 0.1657 911.5012 911.5036 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4136044 0.4135443 0.1799999 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 -- -304.7998 911.5012 911.5036 Red. masses -- 1.0078 1.0595 1.0595 Frc consts -- 0.0552 0.5186 0.5186 IR Inten -- 0.0000 4.4278 4.4290 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 0.20 -0.35 0.00 -0.03 0.21 -0.25 0.17 -0.03 -0.44 5 1 -0.41 0.00 0.00 0.00 0.16 0.51 0.23 0.00 0.00 6 1 0.41 0.00 0.00 0.00 0.16 -0.51 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 -- 1006.5145 1186.7660 1186.7688 Red. masses -- 3.8774 1.4612 1.4612 Frc consts -- 2.3144 1.2125 1.2125 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 0.36 0.00 0.14 0.00 0.14 0.00 0.00 2 6 0.00 0.00 -0.36 0.00 -0.14 0.00 -0.14 0.00 0.00 3 1 0.01 -0.01 -0.35 0.08 0.21 -0.25 0.11 0.08 0.43 4 1 -0.01 -0.01 -0.35 -0.08 0.21 -0.25 0.11 -0.08 -0.43 5 1 0.00 0.01 -0.35 0.00 0.06 0.50 0.25 0.00 0.00 6 1 0.00 0.01 0.35 0.00 -0.06 0.50 -0.25 0.00 0.00 7 1 -0.01 -0.01 0.35 0.08 -0.21 -0.25 -0.11 0.08 -0.43 8 1 0.01 -0.01 0.35 -0.08 -0.21 -0.25 -0.11 -0.08 0.43 7 8 9 A2" A1' E" Frequencies -- 1431.4171 1474.4633 1532.8753 Red. masses -- 1.1971 1.1812 1.0199 Frc consts -- 1.4452 1.5130 1.4119 IR Inten -- 0.2069 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 0.00 0.02 0.00 2 6 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 -0.02 0.00 3 1 -0.15 0.08 -0.37 0.15 -0.08 0.37 0.26 0.34 0.14 4 1 0.15 0.08 -0.37 -0.15 -0.08 0.37 -0.26 0.34 0.14 5 1 0.00 -0.17 -0.37 0.00 0.17 0.37 0.00 -0.12 -0.29 6 1 0.00 0.17 -0.37 0.00 0.17 -0.37 0.00 0.12 -0.29 7 1 -0.15 -0.08 -0.37 -0.15 -0.08 -0.37 0.26 -0.34 0.14 8 1 0.15 -0.08 -0.37 0.15 -0.08 -0.37 -0.26 -0.34 0.14 10 11 12 E" E' E' Frequencies -- 1532.8793 1542.7453 1542.7511 Red. masses -- 1.0199 1.0611 1.0611 Frc consts -- 1.4119 1.4879 1.4879 IR Inten -- 0.0000 8.8112 8.8105 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.05 0.00 -0.05 0.00 0.00 2 6 -0.02 0.00 0.00 0.00 0.05 0.00 -0.05 0.00 0.00 3 1 0.03 0.26 -0.25 -0.27 -0.35 -0.12 0.04 0.27 -0.20 4 1 0.03 -0.26 0.25 0.27 -0.35 -0.12 0.04 -0.27 0.20 5 1 0.49 0.00 0.00 0.00 0.12 0.23 0.51 0.00 0.00 6 1 -0.49 0.00 0.00 0.00 0.12 -0.23 0.51 0.00 0.00 7 1 -0.03 0.26 0.25 0.27 -0.35 0.12 0.04 -0.27 -0.20 8 1 -0.03 -0.26 -0.25 -0.27 -0.35 0.12 0.04 0.27 0.20 13 14 15 A2" A1' E" Frequencies -- 3056.0038 3062.7176 3109.1829 Red. masses -- 1.0350 1.0381 1.1033 Frc consts -- 5.6948 5.7372 6.2837 IR Inten -- 61.5233 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.04 0.07 0.00 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.07 0.00 0.00 3 1 -0.33 0.19 0.14 -0.33 0.19 0.14 0.40 -0.24 -0.18 4 1 0.33 0.19 0.14 0.33 0.19 0.14 0.40 0.24 0.18 5 1 0.00 -0.38 0.14 0.00 -0.38 0.14 -0.02 0.00 0.00 6 1 0.00 0.38 0.14 0.00 -0.38 -0.14 0.02 0.00 0.00 7 1 -0.33 -0.19 0.14 0.33 0.19 -0.14 -0.40 -0.24 0.18 8 1 0.33 -0.19 0.14 -0.33 0.19 -0.14 -0.40 0.24 -0.18 16 17 18 E" E' E' Frequencies -- 3109.1837 3130.5473 3130.5483 Red. masses -- 1.1033 1.1020 1.1020 Frc consts -- 6.2837 6.3629 6.3629 IR Inten -- 0.0000 62.0904 62.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.07 0.00 0.07 0.00 0.00 2 6 0.00 -0.07 0.00 0.00 0.07 0.00 0.07 0.00 0.00 3 1 -0.24 0.12 0.10 0.24 -0.12 -0.10 -0.40 0.24 0.18 4 1 0.24 0.12 0.10 -0.24 -0.12 -0.10 -0.40 -0.24 -0.18 5 1 0.00 0.54 -0.21 0.00 -0.54 0.21 0.02 0.00 0.00 6 1 0.00 -0.54 -0.21 0.00 -0.54 -0.21 0.02 0.00 0.00 7 1 -0.24 -0.12 0.10 -0.24 -0.12 0.10 -0.40 -0.24 0.18 8 1 0.24 -0.12 0.10 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 -- 22.32495 92.31580 92.31580 X 0.00000 0.45651 0.88972 Y 0.00000 0.88972 -0.45651 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.87969 0.93823 0.93823 Rotational constants (GHZ): 80.83964 19.54965 19.54965 1 imaginary frequencies ignored. Zero-point vibrational energy 196536.7 (Joules/Mol) 46.97340 (Kcal/Mol) Vibrational temperatures: 1311.45 1311.45 1448.15 1707.49 1707.49 (Kelvin) 2059.49 2121.42 2205.46 2205.47 2219.66 2219.67 4396.90 4406.56 4473.42 4473.42 4504.15 4504.16 Zero-point correction= 0.074857 (Hartree/Particle) Thermal correction to Energy= 0.077893 Thermal correction to Enthalpy= 0.078837 Thermal correction to Gibbs Free Energy= 0.053670 Sum of electronic and zero-point Energies= -79.751071 Sum of electronic and thermal Energies= -79.748035 Sum of electronic and thermal Enthalpies= -79.747090 Sum of electronic and thermal Free Energies= -79.772258 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.879 8.168 52.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.321 Vibrational 47.101 2.207 0.514 Q Log10(Q) Ln(Q) Total Bot 0.205883D-24 -24.686379 -56.842488 Total V=0 0.556312D+10 9.745319 22.439425 Vib (Bot) 0.386455D-34 -34.412901 -79.238634 Vib (V=0) 0.104423D+01 0.018796 0.043280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.822937D+03 2.915366 6.712879 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000118722 2 6 0.000000000 0.000000000 -0.000118722 3 1 -0.000012070 0.000000000 0.000041870 4 1 0.000006035 -0.000010453 0.000041870 5 1 0.000006035 0.000010453 0.000041870 6 1 0.000006035 0.000010453 -0.000041870 7 1 0.000006035 -0.000010453 -0.000041870 8 1 -0.000012070 0.000000000 -0.000041870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118722 RMS 0.000040611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044724 RMS 0.000028296 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00218 0.04696 0.04696 0.04948 0.04948 Eigenvalues --- 0.12305 0.12628 0.14159 0.14159 0.17263 Eigenvalues --- 0.17263 0.31338 0.33624 0.33624 0.33957 Eigenvalues --- 0.33957 0.34754 0.34930 Eigenvalue 1 is -2.18D-03 should be greater than 0.000000 Eigenvector: D8 D2 D9 D3 D5 1 0.33333 0.33333 0.33333 0.33333 0.33333 D7 D6 D1 D4 A4 1 0.33333 0.33333 0.33333 0.33333 0.00000 Angle between quadratic step and forces= 14.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024550 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.51D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91943 0.00001 0.00000 -0.00023 -0.00023 2.91921 R2 2.06932 0.00000 0.00000 0.00004 0.00004 2.06935 R3 2.06932 0.00000 0.00000 0.00004 0.00004 2.06935 R4 2.06932 0.00000 0.00000 0.00004 0.00004 2.06935 R5 2.06932 0.00000 0.00000 0.00004 0.00004 2.06935 R6 2.06932 0.00000 0.00000 0.00004 0.00004 2.06935 R7 2.06932 0.00000 0.00000 0.00004 0.00004 2.06935 A1 1.95113 0.00004 0.00000 0.00031 0.00030 1.95144 A2 1.95113 0.00004 0.00000 0.00031 0.00030 1.95144 A3 1.95113 0.00004 0.00000 0.00031 0.00030 1.95144 A4 1.86845 -0.00004 0.00000 -0.00033 -0.00033 1.86812 A5 1.86845 -0.00004 0.00000 -0.00033 -0.00033 1.86812 A6 1.86845 -0.00004 0.00000 -0.00033 -0.00033 1.86812 A7 1.95113 0.00004 0.00000 0.00031 0.00030 1.95144 A8 1.95113 0.00004 0.00000 0.00031 0.00030 1.95144 A9 1.95113 0.00004 0.00000 0.00031 0.00030 1.95144 A10 1.86845 -0.00004 0.00000 -0.00033 -0.00033 1.86812 A11 1.86845 -0.00004 0.00000 -0.00033 -0.00033 1.86812 A12 1.86845 -0.00004 0.00000 -0.00033 -0.00033 1.86812 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D9 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-8.179371D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5449 -DE/DX = 0.0 ! ! R2 R(1,6) 1.095 -DE/DX = 0.0 ! ! R3 R(1,7) 1.095 -DE/DX = 0.0 ! ! R4 R(1,8) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.095 -DE/DX = 0.0 ! ! R6 R(2,4) 1.095 -DE/DX = 0.0 ! ! R7 R(2,5) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7917 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.7917 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.7917 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.0543 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.0543 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.0543 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7917 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7917 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.7917 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.0543 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.0543 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.0543 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 120.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -120.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -120.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 120.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 120.0 -DE/DX = 0.0 ! ! 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 6.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:11:02 2017.