Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359149/Gau-15018.inp" -scrdir="/scratch/webmo-13362/359149/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15019. 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 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------- Ethene (C2H4) ------------- 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 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.33915 B2 1.10227 B3 1.10227 B4 1.10227 B5 1.10227 A1 121.08537 A2 121.08537 A3 121.08537 A4 121.08537 D1 180. D2 0. D3 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3392 estimate D2E/DX2 ! ! R2 R(1,5) 1.1023 estimate D2E/DX2 ! ! R3 R(1,6) 1.1023 estimate D2E/DX2 ! ! R4 R(2,3) 1.1023 estimate D2E/DX2 ! ! R5 R(2,4) 1.1023 estimate D2E/DX2 ! ! A1 A(2,1,5) 121.0854 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.0854 estimate D2E/DX2 ! ! A3 A(5,1,6) 117.8293 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.0854 estimate D2E/DX2 ! ! A5 A(1,2,4) 121.0854 estimate D2E/DX2 ! ! A6 A(3,2,4) 117.8293 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 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 1.339153 3 1 0 0.943984 0.000000 1.908271 4 1 0 -0.943984 0.000000 1.908271 5 1 0 0.943984 0.000000 -0.569119 6 1 0 -0.943984 0.000000 -0.569119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339153 0.000000 3 H 2.128991 1.102271 0.000000 4 H 2.128991 1.102271 1.887967 0.000000 5 H 1.102271 2.128991 2.477390 3.114784 0.000000 6 H 1.102271 2.128991 3.114784 2.477390 1.887967 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.669576 2 6 0 0.000000 0.000000 -0.669576 3 1 0 0.000000 0.943984 -1.238695 4 1 0 0.000000 -0.943984 -1.238695 5 1 0 0.000000 0.943984 1.238695 6 1 0 0.000000 -0.943984 1.238695 --------------------------------------------------------------------- Rotational constants (GHZ): 140.6835012 29.8238494 24.6072884 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.0405488452 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.10D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1136565. 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(RHF) = -78.0290258265 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 36 NOA= 6 NOB= 6 NVA= 30 NVB= 30 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 8 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1015463408D-01 E2= -0.2868112849D-01 alpha-beta T2 = 0.7285933540D-01 E2= -0.1977592954D+00 beta-beta T2 = 0.1015463408D-01 E2= -0.2868112849D-01 ANorm= 0.1045547036D+01 E2 = -0.2551215524D+00 EUMP2 = -0.78284147378885D+02 IDoAtm=111111 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=1120421. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.47D-03 Max=8.29D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.36D-03 Max=1.92D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.23D-04 Max=2.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.85D-05 Max=2.79D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.20D-06 Max=3.05D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.34D-07 Max=2.09D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.60D-08 Max=1.47D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.58D-09 Max=9.44D-09 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.34D-11 Max=5.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. 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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.23423 -11.23262 -1.02350 -0.78002 -0.63255 Alpha occ. eigenvalues -- -0.57610 -0.49917 -0.36997 Alpha virt. eigenvalues -- 0.17853 0.25910 0.28637 0.30222 0.38838 Alpha virt. eigenvalues -- 0.48746 0.66890 0.77560 0.77649 0.85136 Alpha virt. eigenvalues -- 0.88855 0.95216 1.09894 1.14654 1.18142 Alpha virt. eigenvalues -- 1.19156 1.33090 1.48195 1.74003 1.82388 Alpha virt. eigenvalues -- 2.12977 2.18799 2.29047 2.40068 2.60495 Alpha virt. eigenvalues -- 2.70832 3.00911 3.06221 4.50995 4.66262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011616 0.632752 -0.039542 -0.039542 0.393934 0.393934 2 C 0.632752 5.011616 0.393934 0.393934 -0.039542 -0.039542 3 H -0.039542 0.393934 0.495637 -0.026145 -0.003204 0.002744 4 H -0.039542 0.393934 -0.026145 0.495637 0.002744 -0.003204 5 H 0.393934 -0.039542 -0.003204 0.002744 0.495637 -0.026145 6 H 0.393934 -0.039542 0.002744 -0.003204 -0.026145 0.495637 Mulliken charges: 1 1 C -0.353152 2 C -0.353152 3 H 0.176576 4 H 0.176576 5 H 0.176576 6 H 0.176576 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): = 83.5165 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= -15.5865 YY= -12.1893 ZZ= -12.1154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2895 YY= 1.1078 ZZ= 1.1817 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.7993 YYYY= -26.5336 ZZZZ= -67.7943 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.9293 XXZZ= -15.1021 YYZZ= -12.9936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.304054884521D+01 E-N=-2.472028037407D+02 KE= 7.775998727017D+01 Symmetry AG KE= 3.746851914982D+01 Symmetry B1G KE= 3.553649028332D-34 Symmetry B2G KE= 2.829506457248D-33 Symmetry B3G KE= 2.048446624139D+00 Symmetry AU KE= 4.103071433910D-34 Symmetry B1U KE= 3.448360423770D+01 Symmetry B2U KE= 1.818014417105D+00 Symmetry B3U KE= 1.941402841399D+00 Calling FoFJK, ICntrl= 10002127 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 -0.006331714 2 6 0.000000000 0.000000000 0.006331714 3 1 -0.011222342 0.000000000 -0.004407508 4 1 0.011222342 0.000000000 -0.004407508 5 1 -0.011222342 0.000000000 0.004407508 6 1 0.011222342 0.000000000 0.004407508 ------------------------------------------------------------------- Cartesian Forces: Max 0.011222342 RMS 0.006062863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011886463 RMS 0.006297708 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57395 R2 0.00000 0.33432 R3 0.00000 0.00000 0.33432 R4 0.00000 0.00000 0.00000 0.33432 R5 0.00000 0.00000 0.00000 0.00000 0.33432 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.02894 D2 0.00000 0.00000 0.02894 D3 0.00000 0.00000 0.00000 0.02894 D4 0.00000 0.00000 0.00000 0.00000 0.02894 ITU= 0 Eigenvalues --- 0.02894 0.02894 0.02894 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33432 0.33432 0.33432 Eigenvalues --- 0.33432 0.57395 RFO step: Lambda=-1.83772254D-03 EMin= 2.89364952D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02060843 RMS(Int)= 0.00013885 Iteration 2 RMS(Cart)= 0.00016127 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.11D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53063 -0.00248 0.00000 -0.00431 -0.00431 2.52632 R2 2.08299 -0.01189 0.00000 -0.03536 -0.03536 2.04763 R3 2.08299 -0.01189 0.00000 -0.03536 -0.03536 2.04763 R4 2.08299 -0.01189 0.00000 -0.03536 -0.03536 2.04763 R5 2.08299 -0.01189 0.00000 -0.03536 -0.03536 2.04763 A1 2.11334 0.00140 0.00000 0.00866 0.00866 2.12200 A2 2.11334 0.00140 0.00000 0.00866 0.00866 2.12200 A3 2.05651 -0.00280 0.00000 -0.01733 -0.01733 2.03918 A4 2.11334 0.00140 0.00000 0.00866 0.00866 2.12200 A5 2.11334 0.00140 0.00000 0.00866 0.00866 2.12200 A6 2.05651 -0.00280 0.00000 -0.01733 -0.01733 2.03918 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011886 0.000450 NO RMS Force 0.006298 0.000300 NO Maximum Displacement 0.039508 0.001800 NO RMS Displacement 0.020597 0.001200 NO Predicted change in Energy=-9.243014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.001141 2 6 0 0.000000 0.000000 1.338012 3 1 0 0.923077 0.000000 1.905489 4 1 0 -0.923077 0.000000 1.905489 5 1 0 0.923077 0.000000 -0.566336 6 1 0 -0.923077 0.000000 -0.566336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336870 0.000000 3 H 2.116273 1.083559 0.000000 4 H 2.116273 1.083559 1.846153 0.000000 5 H 1.083559 2.116273 2.471825 3.085158 0.000000 6 H 1.083559 2.116273 3.085158 2.471825 1.846153 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.668435 2 6 0 0.000000 0.000000 -0.668435 3 1 0 0.000000 0.923077 -1.235912 4 1 0 0.000000 -0.923077 -1.235912 5 1 0 0.000000 0.923077 1.235912 6 1 0 0.000000 -0.923077 1.235912 --------------------------------------------------------------------- Rotational constants (GHZ): 147.1284042 29.9376291 24.8758924 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3165733208 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.09D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/359149/Gau-15019.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1136565. 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(RHF) = -78.0310314116 A.U. after 8 cycles NFock= 8 Conv=0.70D-09 -V/T= 2.0020 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 36 NOA= 6 NOB= 6 NVA= 30 NVB= 30 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 8 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1006241332D-01 E2= -0.2863379314D-01 alpha-beta T2 = 0.7174893774D-01 E2= -0.1967200535D+00 beta-beta T2 = 0.1006241332D-01 E2= -0.2863379314D-01 ANorm= 0.1044927636D+01 E2 = -0.2539876398D+00 EUMP2 = -0.78285019051383D+02 IDoAtm=111111 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=1120421. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.40D-03 Max=8.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.30D-03 Max=1.85D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.12D-04 Max=2.81D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.73D-05 Max=2.75D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.04D-06 Max=3.00D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.19D-07 Max=1.97D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.49D-08 Max=1.35D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.50D-09 Max=9.01D-09 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.10D-11 Max=5.02D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.001902893 2 6 0.000000000 0.000000000 -0.001902893 3 1 0.000748464 0.000000000 0.000815664 4 1 -0.000748464 0.000000000 0.000815664 5 1 0.000748464 0.000000000 -0.000815664 6 1 -0.000748464 0.000000000 -0.000815664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902893 RMS 0.000821382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064788 RMS 0.000584333 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.72D-04 DEPred=-9.24D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 5.0454D-01 2.3084D-01 Trust test= 9.43D-01 RLast= 7.69D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57309 R2 -0.00145 0.34316 R3 -0.00145 0.00884 0.34316 R4 -0.00145 0.00884 0.00884 0.34316 R5 -0.00145 0.00884 0.00884 0.00884 0.34316 A1 0.00053 0.00109 0.00109 0.00109 0.00109 A2 0.00053 0.00109 0.00109 0.00109 0.00109 A3 -0.00107 -0.00219 -0.00219 -0.00219 -0.00219 A4 0.00053 0.00109 0.00109 0.00109 0.00109 A5 0.00053 0.00109 0.00109 0.00109 0.00109 A6 -0.00107 -0.00219 -0.00219 -0.00219 -0.00219 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15968 A2 -0.00032 0.15968 A3 0.00065 0.00065 0.15870 A4 -0.00032 -0.00032 0.00065 0.15968 A5 -0.00032 -0.00032 0.00065 -0.00032 0.15968 A6 0.00065 0.00065 -0.00130 0.00065 0.00065 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15870 D1 0.00000 0.02894 D2 0.00000 0.00000 0.02894 D3 0.00000 0.00000 0.00000 0.02894 D4 0.00000 0.00000 0.00000 0.00000 0.02894 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02894 0.02894 0.02894 0.15582 0.16000 Eigenvalues --- 0.16000 0.16000 0.33432 0.33432 0.33432 Eigenvalues --- 0.36990 0.57314 RFO step: Lambda=-7.19558682D-06 EMin= 2.89364952D-02 Quartic linear search produced a step of -0.06208. Iteration 1 RMS(Cart)= 0.00185977 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.78D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52632 -0.00027 0.00027 -0.00074 -0.00047 2.52585 R2 2.04763 0.00106 0.00220 0.00054 0.00274 2.05037 R3 2.04763 0.00106 0.00220 0.00054 0.00274 2.05037 R4 2.04763 0.00106 0.00220 0.00054 0.00274 2.05037 R5 2.04763 0.00106 0.00220 0.00054 0.00274 2.05037 A1 2.12200 0.00021 -0.00054 0.00184 0.00130 2.12331 A2 2.12200 0.00021 -0.00054 0.00184 0.00130 2.12331 A3 2.03918 -0.00041 0.00108 -0.00368 -0.00261 2.03657 A4 2.12200 0.00021 -0.00054 0.00184 0.00130 2.12331 A5 2.12200 0.00021 -0.00054 0.00184 0.00130 2.12331 A6 2.03918 -0.00041 0.00108 -0.00368 -0.00261 2.03657 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.003477 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-7.634424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.001265 2 6 0 0.000000 0.000000 1.337888 3 1 0 0.923568 0.000000 1.907329 4 1 0 -0.923568 0.000000 1.907329 5 1 0 0.923568 0.000000 -0.568176 6 1 0 -0.923568 0.000000 -0.568176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336623 0.000000 3 H 2.118031 1.085008 0.000000 4 H 2.118031 1.085008 1.847137 0.000000 5 H 1.085008 2.118031 2.475505 3.088695 0.000000 6 H 1.085008 2.118031 3.088695 2.475505 1.847137 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.668311 2 6 0 0.000000 0.000000 -0.668311 3 1 0 0.000000 0.923568 -1.237752 4 1 0 0.000000 -0.923568 -1.237752 5 1 0 0.000000 0.923568 1.237752 6 1 0 0.000000 -0.923568 1.237752 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9717762 29.9121634 24.8538323 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2972530626 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.09D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/359149/Gau-15019.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=1136565. 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(RHF) = -78.0309742139 A.U. after 7 cycles NFock= 7 Conv=0.86D-09 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 36 NOA= 6 NOB= 6 NVA= 30 NVB= 30 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 8 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1006738728D-01 E2= -0.2863507515D-01 alpha-beta T2 = 0.7181337224D-01 E2= -0.1967830995D+00 beta-beta T2 = 0.1006738728D-01 E2= -0.2863507515D-01 ANorm= 0.1044963227D+01 E2 = -0.2540532498D+00 EUMP2 = -0.78285027463730D+02 IDoAtm=111111 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=1120421. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.40D-03 Max=8.25D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.30D-03 Max=1.86D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.13D-04 Max=2.81D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.73D-05 Max=2.75D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.04D-06 Max=3.00D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.19D-07 Max=1.97D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.49D-08 Max=1.36D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.50D-09 Max=9.02D-09 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.10D-11 Max=5.10D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000440894 2 6 0.000000000 0.000000000 -0.000440894 3 1 -0.000010439 0.000000000 0.000118735 4 1 0.000010439 0.000000000 0.000118735 5 1 -0.000010439 0.000000000 -0.000118735 6 1 0.000010439 0.000000000 -0.000118735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440894 RMS 0.000157340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203423 RMS 0.000088104 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.41D-06 DEPred=-7.63D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-03 DXNew= 5.0454D-01 2.1340D-02 Trust test= 1.10D+00 RLast= 7.11D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56743 R2 0.01193 0.34848 R3 0.01193 0.01416 0.34848 R4 0.01193 0.01416 0.01416 0.34848 R5 0.01193 0.01416 0.01416 0.01416 0.34848 A1 0.00428 -0.00339 -0.00339 -0.00339 -0.00339 A2 0.00428 -0.00339 -0.00339 -0.00339 -0.00339 A3 -0.00856 0.00678 0.00678 0.00678 0.00678 A4 0.00428 -0.00339 -0.00339 -0.00339 -0.00339 A5 0.00428 -0.00339 -0.00339 -0.00339 -0.00339 A6 -0.00856 0.00678 0.00678 0.00678 0.00678 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15772 A2 -0.00228 0.15772 A3 0.00456 0.00456 0.15087 A4 -0.00228 -0.00228 0.00456 0.15772 A5 -0.00228 -0.00228 0.00456 -0.00228 0.15772 A6 0.00456 0.00456 -0.00913 0.00456 0.00456 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15087 D1 0.00000 0.02894 D2 0.00000 0.00000 0.02894 D3 0.00000 0.00000 0.00000 0.02894 D4 0.00000 0.00000 0.00000 0.00000 0.02894 ITU= 1 1 0 Eigenvalues --- 0.02894 0.02894 0.02894 0.12985 0.16000 Eigenvalues --- 0.16000 0.16000 0.33432 0.33432 0.33432 Eigenvalues --- 0.39025 0.57091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62119733D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13789 -0.13789 Iteration 1 RMS(Cart)= 0.00053272 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.91D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52585 -0.00020 -0.00006 -0.00036 -0.00043 2.52542 R2 2.05037 0.00005 0.00038 -0.00017 0.00021 2.05058 R3 2.05037 0.00005 0.00038 -0.00017 0.00021 2.05058 R4 2.05037 0.00005 0.00038 -0.00017 0.00021 2.05058 R5 2.05037 0.00005 0.00038 -0.00017 0.00021 2.05058 A1 2.12331 0.00007 0.00018 0.00040 0.00058 2.12389 A2 2.12331 0.00007 0.00018 0.00040 0.00058 2.12389 A3 2.03657 -0.00015 -0.00036 -0.00081 -0.00117 2.03540 A4 2.12331 0.00007 0.00018 0.00040 0.00058 2.12389 A5 2.12331 0.00007 0.00018 0.00040 0.00058 2.12389 A6 2.03657 -0.00015 -0.00036 -0.00081 -0.00117 2.03540 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.000916 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-3.214970D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.085 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.085 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.085 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.085 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 121.6566 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 121.6566 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 116.6868 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.6566 -DE/DX = 0.0001 ! ! A5 A(1,2,4) 121.6566 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 116.6868 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 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 0.001265 2 6 0 0.000000 0.000000 1.337888 3 1 0 0.923568 0.000000 1.907329 4 1 0 -0.923568 0.000000 1.907329 5 1 0 0.923568 0.000000 -0.568176 6 1 0 -0.923568 0.000000 -0.568176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336623 0.000000 3 H 2.118031 1.085008 0.000000 4 H 2.118031 1.085008 1.847137 0.000000 5 H 1.085008 2.118031 2.475505 3.088695 0.000000 6 H 1.085008 2.118031 3.088695 2.475505 1.847137 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.668311 2 6 0 0.000000 0.000000 -0.668311 3 1 0 0.000000 0.923568 -1.237752 4 1 0 0.000000 -0.923568 -1.237752 5 1 0 0.000000 0.923568 1.237752 6 1 0 0.000000 -0.923568 1.237752 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9717762 29.9121634 24.8538323 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22983 -11.22820 -1.02609 -0.78799 -0.63611 Alpha occ. eigenvalues -- -0.58154 -0.50275 -0.36998 Alpha virt. eigenvalues -- 0.17903 0.26438 0.29152 0.30702 0.39054 Alpha virt. eigenvalues -- 0.49062 0.66847 0.76659 0.77615 0.85235 Alpha virt. eigenvalues -- 0.88992 0.95201 1.10961 1.15606 1.20119 Alpha virt. eigenvalues -- 1.21028 1.33130 1.47404 1.74012 1.82209 Alpha virt. eigenvalues -- 2.12954 2.19933 2.31975 2.40014 2.61802 Alpha virt. eigenvalues -- 2.71021 3.05067 3.06429 4.51884 4.67006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002019 0.638748 -0.039034 -0.039034 0.395793 0.395793 2 C 0.638748 5.002019 0.395793 0.395793 -0.039034 -0.039034 3 H -0.039034 0.395793 0.494818 -0.028234 -0.003328 0.002843 4 H -0.039034 0.395793 -0.028234 0.494818 0.002843 -0.003328 5 H 0.395793 -0.039034 -0.003328 0.002843 0.494818 -0.028234 6 H 0.395793 -0.039034 0.002843 -0.003328 -0.028234 0.494818 Mulliken charges: 1 1 C -0.354284 2 C -0.354284 3 H 0.177142 4 H 0.177142 5 H 0.177142 6 H 0.177142 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): = 82.7360 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= -15.4905 YY= -12.2431 ZZ= -11.9828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2517 YY= 0.9957 ZZ= 1.2560 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.6582 YYYY= -25.8990 ZZZZ= -66.7218 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7329 XXZZ= -14.9027 YYZZ= -12.9308 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.329725306259D+01 E-N=-2.477966675858D+02 KE= 7.786519882299D+01 Symmetry AG KE= 3.749714593232D+01 Symmetry B1G KE= 3.623294534564D-34 Symmetry B2G KE= 6.983083502595D-33 Symmetry B3G KE= 2.080853297932D+00 Symmetry AU KE= 4.181443797981D-34 Symmetry B1U KE= 3.450157353281D+01 Symmetry B2U KE= 1.844518005033D+00 Symmetry B3U KE= 1.941108054886D+00 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,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.33662256 B2=1.08500765 B3=1.08500765 B4=1.08500765 B5=1.08500765 A1=121.65657775 A2=121.65657775 A3=121.65657775 A4=121.65657775 D1=180. D2=0. D3=180. 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H4\ZDANOVSKAIA\06-Apr-201 9\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Ethene (C2H4)\\0,1\C, 0.,0.,0.0012650437\C,0.,0.,1.3378876063\H,0.9235683879,0.,1.9073285962 \H,-0.9235683879,0.,1.9073285962\H,0.9235683879,0.,-0.5681759462\H,-0. 9235683879,0.,-0.5681759462\\Version=EM64L-G09RevD.01\State=1-AG\HF=-7 8.0309742\MP2=-78.2850275\RMSD=8.602e-10\RMSF=1.573e-04\Dipole=0.,0.,0 .\PG=D02H [C2"(C1.C1),SG(H4)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:07:54 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359149/Gau-15019.chk" ------------- Ethene (C2H4) ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.0012650437 C,0,0.,0.,1.3378876063 H,0,0.9235683879,0.,1.9073285962 H,0,-0.9235683879,0.,1.9073285962 H,0,0.9235683879,0.,-0.5681759462 H,0,-0.9235683879,0.,-0.5681759462 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.085 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.085 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.085 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.6566 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.6566 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 116.6868 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6566 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.6566 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 116.6868 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 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 0.001265 2 6 0 0.000000 0.000000 1.337888 3 1 0 0.923568 0.000000 1.907329 4 1 0 -0.923568 0.000000 1.907329 5 1 0 0.923568 0.000000 -0.568176 6 1 0 -0.923568 0.000000 -0.568176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336623 0.000000 3 H 2.118031 1.085008 0.000000 4 H 2.118031 1.085008 1.847137 0.000000 5 H 1.085008 2.118031 2.475505 3.088695 0.000000 6 H 1.085008 2.118031 3.088695 2.475505 1.847137 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.668311 2 6 0 0.000000 0.000000 -0.668311 3 1 0 0.000000 0.923568 -1.237752 4 1 0 0.000000 -0.923568 -1.237752 5 1 0 0.000000 0.923568 1.237752 6 1 0 0.000000 -0.923568 1.237752 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9717762 29.9121634 24.8538323 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2972530626 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.09D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/359149/Gau-15019.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) Keep R1 ints in memory in symmetry-blocked form, NReq=1136565. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RHF) = -78.0309742139 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 36 NOA= 6 NOB= 6 NVA= 30 NVB= 30 Disk-based method using ON**2 memory for 6 occupieds at a time. Permanent disk used for amplitudes= 69780 words. Estimated scratch disk usage= 938908 words. Actual scratch disk usage= 938908 words. JobTyp=1 Pass 1: I= 3 to 8 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1006738728D-01 E2= -0.2863507515D-01 alpha-beta T2 = 0.7181337222D-01 E2= -0.1967830995D+00 beta-beta T2 = 0.1006738728D-01 E2= -0.2863507515D-01 ANorm= 0.1044963227D+01 E2 = -0.2540532498D+00 EUMP2 = -0.78285027463705D+02 G2DrvN: will do 7 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=111111 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=1120185. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 21. 18 vectors produced by pass 0 Test12= 1.14D-15 4.76D-09 XBig12= 9.59D+00 2.50D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.14D-15 4.76D-09 XBig12= 2.08D-01 2.06D-01. 18 vectors produced by pass 2 Test12= 1.14D-15 4.76D-09 XBig12= 1.61D-03 1.59D-02. 18 vectors produced by pass 3 Test12= 1.14D-15 4.76D-09 XBig12= 1.12D-05 1.23D-03. 18 vectors produced by pass 4 Test12= 1.14D-15 4.76D-09 XBig12= 3.12D-08 5.62D-05. 18 vectors produced by pass 5 Test12= 1.14D-15 4.76D-09 XBig12= 7.26D-11 3.24D-06. 6 vectors produced by pass 6 Test12= 1.14D-15 4.76D-09 XBig12= 2.30D-13 1.81D-07. 1 vectors produced by pass 7 Test12= 1.14D-15 4.76D-09 XBig12= 3.55D-16 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 115 with 21 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 115200 In DefCFB: NBatch= 1 ICI= 8 ICA= 30 LFMax= 15 Large arrays: LIAPS= 1386240 LIARS= 957600 words. Semi-Direct transformation. ModeAB= 4 MOrb= 8 LenV= 33366775 LASXX= 181306 LTotXX= 181306 LenRXX= 377182 LTotAB= 195876 MaxLAS= 111264 LenRXY= 0 NonZer= 558488 LenScr= 1571840 LnRSAI= 111264 LnScr1= 785920 LExtra= 0 Total= 2846206 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 8. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1006738728D-01 E2= -0.2863507515D-01 alpha-beta T2 = 0.7181337222D-01 E2= -0.1967830995D+00 beta-beta T2 = 0.1006738728D-01 E2= -0.2863507515D-01 ANorm= 0.1477801168D+01 E2 = -0.2540532498D+00 EUMP2 = -0.78285027463705D+02 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.40D-03 Max=8.25D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.30D-03 Max=1.86D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.13D-04 Max=2.81D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.73D-05 Max=2.75D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.04D-06 Max=3.00D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.19D-07 Max=1.97D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.49D-08 Max=1.36D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.50D-09 Max=9.02D-09 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.10D-11 Max=5.10D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. R2 and R3 integrals will be kept in memory, NReq= 1369822. DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22983 -11.22820 -1.02609 -0.78799 -0.63611 Alpha occ. eigenvalues -- -0.58154 -0.50275 -0.36998 Alpha virt. eigenvalues -- 0.17903 0.26438 0.29152 0.30702 0.39054 Alpha virt. eigenvalues -- 0.49062 0.66847 0.76659 0.77615 0.85235 Alpha virt. eigenvalues -- 0.88992 0.95201 1.10961 1.15606 1.20119 Alpha virt. eigenvalues -- 1.21028 1.33130 1.47404 1.74012 1.82209 Alpha virt. eigenvalues -- 2.12954 2.19933 2.31975 2.40014 2.61802 Alpha virt. eigenvalues -- 2.71021 3.05067 3.06429 4.51884 4.67006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002019 0.638748 -0.039034 -0.039034 0.395793 0.395793 2 C 0.638748 5.002019 0.395793 0.395793 -0.039034 -0.039034 3 H -0.039034 0.395793 0.494818 -0.028234 -0.003328 0.002843 4 H -0.039034 0.395793 -0.028234 0.494818 0.002843 -0.003328 5 H 0.395793 -0.039034 -0.003328 0.002843 0.494818 -0.028234 6 H 0.395793 -0.039034 0.002843 -0.003328 -0.028234 0.494818 Mulliken charges: 1 1 C -0.354284 2 C -0.354284 3 H 0.177142 4 H 0.177142 5 H 0.177142 6 H 0.177142 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 -0.060556 2 C -0.060556 3 H 0.030278 4 H 0.030278 5 H 0.030278 6 H 0.030278 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): = 82.7360 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= -15.4905 YY= -12.2431 ZZ= -11.9828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2517 YY= 0.9957 ZZ= 1.2560 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.6582 YYYY= -25.8990 ZZZZ= -66.7218 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7329 XXZZ= -14.9027 YYZZ= -12.9308 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.329725306259D+01 E-N=-2.477966675858D+02 KE= 7.786519882299D+01 Symmetry AG KE= 3.749714593232D+01 Symmetry B1G KE= 3.623294534564D-34 Symmetry B2G KE= 6.365892736077D-33 Symmetry B3G KE= 2.080853297932D+00 Symmetry AU KE= 4.181443797981D-34 Symmetry B1U KE= 3.450157353281D+01 Symmetry B2U KE= 1.844518005033D+00 Symmetry B3U KE= 1.941108054886D+00 Exact polarizability: 8.192 0.000 20.093 0.000 0.000 28.977 Approx polarizability: 8.163 0.000 16.167 0.000 0.000 26.622 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 0.0008 0.0009 0.2222 5.2276 12.5216 Low frequencies --- 849.4325 937.3940 988.0318 Diagonal vibrational polarizability: 2.5685336 0.0900597 0.0871395 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 B2U B2G B3U Frequencies -- 849.4325 937.3933 988.0318 Red. masses -- 1.0422 1.5152 1.1607 Frc consts -- 0.4430 0.7844 0.6676 IR Inten -- 0.8943 0.0000 93.1738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.15 0.00 0.00 0.08 0.00 0.00 2 6 0.00 0.04 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 3 1 0.00 -0.24 -0.44 0.49 0.00 0.00 -0.50 0.00 0.00 4 1 0.00 -0.24 0.44 0.49 0.00 0.00 -0.50 0.00 0.00 5 1 0.00 -0.24 0.44 -0.49 0.00 0.00 -0.50 0.00 0.00 6 1 0.00 -0.24 -0.44 -0.49 0.00 0.00 -0.50 0.00 0.00 4 5 6 AU B3G AG Frequencies -- 1083.5710 1265.1537 1413.6329 Red. masses -- 1.0078 1.5171 1.2910 Frc consts -- 0.6972 1.4307 1.5201 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 0.00 0.00 0.15 0.00 0.00 0.00 -0.11 2 6 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.11 3 1 0.50 0.00 0.00 0.00 0.14 0.47 0.00 0.18 0.46 4 1 -0.50 0.00 0.00 0.00 0.14 -0.47 0.00 -0.18 0.46 5 1 -0.50 0.00 0.00 0.00 -0.14 0.47 0.00 0.18 -0.46 6 1 0.50 0.00 0.00 0.00 -0.14 -0.47 0.00 -0.18 -0.46 7 8 9 B1U AG B1U Frequencies -- 1519.3289 1717.5438 3213.5399 Red. masses -- 1.1124 2.7597 1.0474 Frc consts -- 1.5129 4.7965 6.3726 IR Inten -- 5.0924 0.0000 10.6569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.28 0.00 0.00 -0.04 2 6 0.00 0.00 0.07 0.00 0.00 -0.28 0.00 0.00 -0.04 3 1 0.00 -0.28 -0.41 0.00 0.37 0.27 0.00 -0.43 0.25 4 1 0.00 0.28 -0.41 0.00 -0.37 0.27 0.00 0.43 0.25 5 1 0.00 0.28 -0.41 0.00 0.37 -0.27 0.00 0.43 0.25 6 1 0.00 -0.28 -0.41 0.00 -0.37 -0.27 0.00 -0.43 0.25 10 11 12 AG B3G B2U Frequencies -- 3230.6398 3300.5639 3323.2504 Red. masses -- 1.0743 1.1166 1.1183 Frc consts -- 6.6060 7.1669 7.2767 IR Inten -- 0.0000 0.0000 23.2708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.07 0.00 2 6 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.07 0.00 3 1 0.00 0.43 -0.25 0.00 0.42 -0.26 0.00 -0.42 0.26 4 1 0.00 -0.43 -0.25 0.00 0.42 0.26 0.00 -0.42 -0.26 5 1 0.00 0.43 0.25 0.00 -0.42 -0.26 0.00 -0.42 -0.26 6 1 0.00 -0.43 0.25 0.00 -0.42 0.26 0.00 -0.42 0.26 ------------------- - 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 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.279509 60.334693 72.614202 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.05352 1.43556 1.19279 Rotational constants (GHZ): 146.97178 29.91216 24.85383 Zero-point vibrational energy 136626.0 (Joules/Mol) 32.65440 (Kcal/Mol) Vibrational temperatures: 1222.14 1348.70 1421.56 1559.02 1820.27 (Kelvin) 2033.90 2185.97 2471.16 4623.56 4648.16 4748.77 4781.41 Zero-point correction= 0.052038 (Hartree/Particle) Thermal correction to Energy= 0.055074 Thermal correction to Enthalpy= 0.056019 Thermal correction to Gibbs Free Energy= 0.031161 Sum of electronic and zero-point Energies= -78.232989 Sum of electronic and thermal Energies= -78.229953 Sum of electronic and thermal Enthalpies= -78.229009 Sum of electronic and thermal Free Energies= -78.253867 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.560 8.042 52.318 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.871 Vibrational 32.782 2.080 0.520 Q Log10(Q) Ln(Q) Total Bot 0.464688D-14 -14.332838 -33.002580 Total V=0 0.400840D+10 9.602971 22.111658 Vib (Bot) 0.121359D-23 -23.915930 -55.068463 Vib (V=0) 0.104684D+01 0.019880 0.045775 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.656404D+03 2.817171 6.486777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000440894 2 6 0.000000000 0.000000000 -0.000440894 3 1 -0.000010439 0.000000000 0.000118735 4 1 0.000010439 0.000000000 0.000118735 5 1 -0.000010439 0.000000000 -0.000118735 6 1 0.000010439 0.000000000 -0.000118735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440894 RMS 0.000157340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203423 RMS 0.000088104 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64248 R2 0.00463 0.37632 R3 0.00463 0.00146 0.37632 R4 0.00463 0.00058 -0.00043 0.37632 R5 0.00463 -0.00043 0.00058 0.00146 0.37632 A1 0.01161 0.00394 -0.01130 -0.00343 0.00439 A2 0.01161 -0.01130 0.00394 0.00439 -0.00343 A3 -0.02322 0.00736 0.00736 -0.00096 -0.00096 A4 0.01161 -0.00343 0.00439 0.00394 -0.01130 A5 0.01161 0.00439 -0.00343 -0.01130 0.00394 A6 -0.02322 -0.00096 -0.00096 0.00736 0.00736 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08502 A2 -0.04652 0.08502 A3 -0.03850 -0.03850 0.07700 A4 -0.00935 0.01093 -0.00158 0.08502 A5 0.01093 -0.00935 -0.00158 -0.04652 0.08502 A6 -0.00158 -0.00158 0.00316 -0.03850 -0.03850 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07700 D1 0.00000 0.02474 D2 0.00000 0.00852 0.03285 D3 0.00000 0.00852 -0.01581 0.03285 D4 0.00000 -0.00769 0.00852 0.00852 0.02474 ITU= 0 Eigenvalues --- 0.03244 0.03410 0.04866 0.10998 0.11105 Eigenvalues --- 0.11663 0.14946 0.37608 0.37622 0.37819 Eigenvalues --- 0.37840 0.64583 Angle between quadratic step and forces= 28.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060354 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.04D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52585 -0.00020 0.00000 -0.00046 -0.00046 2.52539 R2 2.05037 0.00005 0.00000 0.00018 0.00018 2.05055 R3 2.05037 0.00005 0.00000 0.00018 0.00018 2.05055 R4 2.05037 0.00005 0.00000 0.00018 0.00018 2.05055 R5 2.05037 0.00005 0.00000 0.00018 0.00018 2.05055 A1 2.12331 0.00007 0.00000 0.00066 0.00066 2.12397 A2 2.12331 0.00007 0.00000 0.00066 0.00066 2.12397 A3 2.03657 -0.00015 0.00000 -0.00132 -0.00132 2.03525 A4 2.12331 0.00007 0.00000 0.00066 0.00066 2.12397 A5 2.12331 0.00007 0.00000 0.00066 0.00066 2.12397 A6 2.03657 -0.00015 0.00000 -0.00132 -0.00132 2.03525 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-3.550300D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.085 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.085 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.085 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.085 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 121.6566 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 121.6566 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 116.6868 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.6566 -DE/DX = 0.0001 ! ! A5 A(1,2,4) 121.6566 -DE/DX = 0.0001 ! ! A6 A(3,2,4) 116.6868 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\C2H4\ZDANOVSKAIA\06-Apr-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq\\Ethene (C2H4)\\0,1\C,0.,0.,0.0012650437\C,0.,0.,1.3378876063\H, 0.9235683879,0.,1.9073285962\H,-0.9235683879,0.,1.9073285962\H,0.92356 83879,0.,-0.5681759462\H,-0.9235683879,0.,-0.5681759462\\Version=EM64L -G09RevD.01\State=1-AG\HF=-78.0309742\MP2=-78.2850275\RMSD=0.000e+00\R MSF=1.573e-04\ZeroPoint=0.0520381\Thermal=0.0550744\Dipole=0.,0.,0.\Di poleDeriv=0.1102147,0.,0.,0.,-0.2871759,0.,0.,0.,-0.004708,0.1102147,0 .,0.,0.,-0.2871759,0.,0.,0.,-0.004708,-0.0551074,0.,-0.0637489,0.,0.14 35879,0.,-0.0519472,0.,0.002354,-0.0551074,0.,0.0637489,0.,0.1435879,0 .,0.0519472,0.,0.002354,-0.0551074,0.,0.0637489,0.,0.1435879,0.,0.0519 472,0.,0.002354,-0.0551074,0.,-0.0637489,0.,0.1435879,0.,-0.0519472,0. ,0.002354\Polar=20.0926281,0.,8.1919738,0.,0.,28.9765696\PG=D02H [C2"( C1.C1),SG(H4)]\NImag=0\\0.67280623,0.,0.10503291,0.,0.,0.88327405,-0.1 2011892,0.,0.,0.67280623,0.,-0.04127759,0.,0.,0.10503291,0.,0.,-0.5824 1449,0.,0.,0.88327405,0.00480757,0.,0.00416009,-0.28115122,0.,-0.13211 901,0.28976006,0.,0.00376375,0.,0.,-0.03564141,0.,0.,0.02447251,-0.030 64005,0.,-0.01314309,-0.12711628,0.,-0.13728669,0.14200198,0.,0.143385 19,0.00480757,0.,-0.00416009,-0.28115122,0.,0.13211901,-0.01622641,0., 0.01485750,0.28976006,0.,0.00376375,0.,0.,-0.03564141,0.,0.,0.00207914 ,0.,0.,0.02447251,0.03064005,0.,-0.01314309,0.12711628,0.,-0.13728669, -0.01485750,0.,0.01079299,-0.14200198,0.,0.14338519,-0.28115122,0.,0.1 3211901,0.00480757,0.,-0.00416009,0.00129607,0.,0.00004120,0.00151394, 0.,-0.00085565,0.28976006,0.,-0.03564141,0.,0.,0.00376375,0.,0.,-0.008 53069,0.,0.,0.01385670,0.,0.,0.02447251,0.12711628,0.,-0.13728669,0.03 064005,0.,-0.01314309,-0.00004120,0.,0.00143606,-0.00085565,0.,-0.0051 8446,-0.14200198,0.,0.14338519,-0.28115122,0.,-0.13211901,0.00480757,0 .,0.00416009,0.00151394,0.,0.00085565,0.00129607,0.,-0.00004120,-0.016 22641,0.,-0.01485750,0.28976006,0.,-0.03564141,0.,0.,0.00376375,0.,0., 0.01385670,0.,0.,-0.00853069,0.,0.,0.00207914,0.,0.,0.02447251,-0.1271 1628,0.,-0.13728669,-0.03064005,0.,-0.01314309,0.00085565,0.,-0.005184 46,0.00004120,0.,0.00143606,0.01485750,0.,0.01079299,0.14200198,0.,0.1 4338519\\0.,0.,-0.00044089,0.,0.,0.00044089,0.00001044,0.,-0.00011874, -0.00001044,0.,-0.00011874,0.00001044,0.,0.00011874,-0.00001044,0.,0.0 0011874\\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:08:00 2019.