Entering Link 1 = C:\G09W\l1.exe PID= 5140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Diels Alder\RSG_cButadiene_Opt_631G.chk ---------------------------------------------- # opt=calcall b3lyp/6-31g(d) geom=connectivity ---------------------------------------------- 1/10=4,14=-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=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------------------- cis-bitadiene_Opt_631G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.31434 -0.66822 0.54259 H -0.78484 -0.96272 1.46426 C 0.31434 0.66822 0.54259 H 0.78484 0.96272 1.46426 C 0.31434 1.50023 -0.48136 H -0.18456 1.26425 -1.40209 H 0.8015 2.45483 -0.42958 C -0.31434 -1.50023 -0.48136 H 0.18456 -1.26425 -1.40209 H -0.8015 -2.45483 -0.42958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4769 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3194 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0759 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3194 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0735 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.073 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0735 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.073 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.7113 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.4864 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 124.7945 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 115.7113 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 124.7945 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.4864 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.8054 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 121.5738 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 116.6144 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 121.8054 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 121.5738 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.6144 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 36.1025 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -142.8692 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -142.8692 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 38.1592 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -177.0046 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 2.0455 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 1.931 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -179.0189 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 1.931 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -179.0189 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -177.0046 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 2.0455 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314340 -0.668216 0.542590 2 1 0 -0.784836 -0.962721 1.464259 3 6 0 0.314340 0.668216 0.542590 4 1 0 0.784836 0.962721 1.464259 5 6 0 0.314340 1.500233 -0.481356 6 1 0 -0.184560 1.264249 -1.402092 7 1 0 0.801496 2.454833 -0.429575 8 6 0 -0.314340 -1.500233 -0.481356 9 1 0 0.184560 -1.264249 -1.402092 10 1 0 -0.801496 -2.454833 -0.429575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075906 0.000000 3 C 1.476919 2.172008 0.000000 4 H 2.172008 2.484189 1.075906 0.000000 5 C 2.479088 3.325620 1.319363 2.072608 0.000000 6 H 2.744641 3.679089 2.094265 3.040825 1.073473 7 H 3.455956 4.216958 2.091513 2.411075 1.072969 8 C 1.319363 2.072608 2.479088 3.325620 3.065621 9 H 2.094265 3.040825 2.744641 3.679089 2.916669 10 H 2.091513 2.411075 3.455956 4.216958 4.109783 6 7 8 9 10 6 H 0.000000 7 H 1.826359 0.000000 8 C 2.916669 4.109783 0.000000 9 H 2.555299 3.893324 1.073473 0.000000 10 H 3.893324 5.164727 1.072969 1.826359 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314340 -0.668216 0.542590 2 1 0 -0.784836 -0.962721 1.464259 3 6 0 0.314340 0.668216 0.542590 4 1 0 0.784836 0.962721 1.464259 5 6 0 0.314340 1.500233 -0.481356 6 1 0 -0.184560 1.264249 -1.402092 7 1 0 0.801496 2.454833 -0.429575 8 6 0 -0.314340 -1.500233 -0.481356 9 1 0 0.184560 -1.264249 -1.402092 10 1 0 -0.801496 -2.454833 -0.429575 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0396597 5.6582258 4.6393627 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6339852790 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4464942. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.984641167 A.U. after 12 cycles Convg = 0.3221D-08 -V/T = 2.0089 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 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 canonical form, NReq=4277568. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 5.82D+01 6.49D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 9.37D+00 9.19D-01. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 1.67D-01 8.94D-02. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 1.50D-03 7.68D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 3.12D-06 3.28D-04. 13 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 1.96D-09 8.11D-06. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 2.73D-12 3.04D-07. 1 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 3.00D-15 8.41D-09. Inverted reduced A of dimension 107 with in-core refinement. Isotropic polarizability for W= 0.000000 39.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18728 -10.18697 -10.17616 -10.17616 -0.80320 Alpha occ. eigenvalues -- -0.72902 -0.61521 -0.53145 -0.48920 -0.43444 Alpha occ. eigenvalues -- -0.42678 -0.37218 -0.34245 -0.30291 -0.23645 Alpha virt. eigenvalues -- -0.01320 0.07340 0.11758 0.13559 0.15228 Alpha virt. eigenvalues -- 0.17708 0.19275 0.21788 0.32481 0.33948 Alpha virt. eigenvalues -- 0.39981 0.48017 0.53830 0.54436 0.57152 Alpha virt. eigenvalues -- 0.58613 0.63947 0.65880 0.67491 0.69766 Alpha virt. eigenvalues -- 0.69953 0.84922 0.85869 0.87975 0.90516 Alpha virt. eigenvalues -- 0.92792 0.95621 0.96118 0.97290 1.10298 Alpha virt. eigenvalues -- 1.15839 1.20620 1.28200 1.50592 1.51498 Alpha virt. eigenvalues -- 1.54227 1.65279 1.77140 1.78448 1.92961 Alpha virt. eigenvalues -- 1.98338 2.02001 2.12045 2.12966 2.23036 Alpha virt. eigenvalues -- 2.28583 2.37277 2.47624 2.52332 2.63427 Alpha virt. eigenvalues -- 2.71079 2.85406 3.05695 4.10284 4.14363 Alpha virt. eigenvalues -- 4.22453 4.45096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.769318 0.363604 0.429120 -0.048020 -0.039167 -0.011992 2 H 0.363604 0.604803 -0.048020 -0.002786 0.005002 0.000145 3 C 0.429120 -0.048020 4.769318 0.363604 0.678498 -0.035002 4 H -0.048020 -0.002786 0.363604 0.604803 -0.051884 0.006572 5 C -0.039167 0.005002 0.678498 -0.051884 5.012568 0.369546 6 H -0.011992 0.000145 -0.035002 0.006572 0.369546 0.563029 7 H 0.005234 -0.000197 -0.024242 -0.008355 0.363902 -0.043602 8 C 0.678498 -0.051884 -0.039167 0.005002 -0.016331 0.005880 9 H -0.035002 0.006572 -0.011992 0.000145 0.005880 0.002066 10 H -0.024242 -0.008355 0.005234 -0.000197 0.000153 -0.000147 7 8 9 10 1 C 0.005234 0.678498 -0.035002 -0.024242 2 H -0.000197 -0.051884 0.006572 -0.008355 3 C -0.024242 -0.039167 -0.011992 0.005234 4 H -0.008355 0.005002 0.000145 -0.000197 5 C 0.363902 -0.016331 0.005880 0.000153 6 H -0.043602 0.005880 0.002066 -0.000147 7 H 0.566351 0.000153 -0.000147 0.000004 8 C 0.000153 5.012568 0.369546 0.363902 9 H -0.000147 0.369546 0.563029 -0.043602 10 H 0.000004 0.363902 -0.043602 0.566351 Mulliken atomic charges: 1 1 C -0.087351 2 H 0.131116 3 C -0.087351 4 H 0.131116 5 C -0.328167 6 H 0.143504 7 H 0.140899 8 C -0.328167 9 H 0.143504 10 H 0.140899 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043764 3 C 0.043764 5 C -0.043764 8 C -0.043764 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.053549 2 H -0.003140 3 C 0.053548 4 H -0.003140 5 C -0.105396 6 H 0.030141 7 H 0.024847 8 C -0.105396 9 H 0.030141 10 H 0.024847 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050409 2 H 0.000000 3 C 0.050409 4 H 0.000000 5 C -0.050409 6 H 0.000000 7 H 0.000000 8 C -0.050409 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 301.8226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1424 Tot= 0.1424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3398 YY= -23.6998 ZZ= -22.9268 XY= 1.6530 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0177 YY= 0.6223 ZZ= 1.3953 XY= 1.6530 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7330 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0486 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5142 XYZ= 1.4057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.4257 YYYY= -253.7579 ZZZZ= -89.7309 XXXY= -32.5626 XXXZ= 0.0000 YYYX= -19.6481 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.8025 XXZZ= -23.7327 YYZZ= -59.2745 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.1293 N-N= 1.056339852790D+02 E-N=-5.719070735791D+02 KE= 1.546160332223D+02 Symmetry A KE= 7.854781513584D+01 Symmetry B KE= 7.606821808648D+01 Exact polarizability: 22.164 10.417 54.348 0.000 0.000 42.874 Approx polarizability: 29.733 12.701 76.874 0.000 0.000 67.275 Calling FoFJK, ICntrl= 100127 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 0.005828418 0.019105855 0.008446421 2 1 -0.004090472 -0.003484173 0.009087534 3 6 -0.005828418 -0.019105855 0.008446421 4 1 0.004090472 0.003484173 0.009087534 5 6 0.000952483 0.009001748 -0.009239929 6 1 -0.004708746 -0.002296642 -0.008532064 7 1 0.004697160 0.008849976 0.000238039 8 6 -0.000952483 -0.009001748 -0.009239929 9 1 0.004708746 0.002296642 -0.008532064 10 1 -0.004697160 -0.008849976 0.000238039 ------------------------------------------------------------------- Cartesian Forces: Max 0.019105855 RMS 0.007957390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023416130 RMS 0.007239041 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00415 0.02438 0.02503 0.03103 0.03274 Eigenvalues --- 0.04077 0.04154 0.10860 0.10989 0.11375 Eigenvalues --- 0.11617 0.13221 0.13717 0.16850 0.17719 Eigenvalues --- 0.33944 0.38276 0.38341 0.39054 0.39124 Eigenvalues --- 0.39401 0.39460 0.68841 0.70107 RFO step: Lambda=-3.38560045D-03 EMin= 4.14925093D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04296568 RMS(Int)= 0.00076510 Iteration 2 RMS(Cart)= 0.00115552 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000628 ClnCor: largest displacement from symmetrization is 1.40D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.01053 0.00000 0.02674 0.02674 2.05991 R2 2.79097 -0.00040 0.00000 -0.01189 -0.01189 2.77908 R3 2.49323 0.02342 0.00000 0.03469 0.03469 2.52792 R4 2.03317 0.01053 0.00000 0.02674 0.02674 2.05991 R5 2.49323 0.02342 0.00000 0.03469 0.03469 2.52792 R6 2.02857 0.01001 0.00000 0.02485 0.02485 2.05342 R7 2.02762 0.01002 0.00000 0.02403 0.02403 2.05164 R8 2.02857 0.01001 0.00000 0.02485 0.02485 2.05342 R9 2.02762 0.01002 0.00000 0.02403 0.02403 2.05164 A1 2.01954 -0.00044 0.00000 0.00087 0.00087 2.02041 A2 2.08543 -0.00118 0.00000 -0.01379 -0.01379 2.07164 A3 2.17808 0.00161 0.00000 0.01285 0.01285 2.19092 A4 2.01954 -0.00044 0.00000 0.00087 0.00087 2.02041 A5 2.17808 0.00161 0.00000 0.01285 0.01285 2.19092 A6 2.08543 -0.00118 0.00000 -0.01379 -0.01379 2.07164 A7 2.12591 -0.00028 0.00000 -0.00213 -0.00213 2.12378 A8 2.12186 0.00032 0.00000 -0.00064 -0.00064 2.12122 A9 2.03530 -0.00004 0.00000 0.00281 0.00281 2.03812 A10 2.12591 -0.00028 0.00000 -0.00213 -0.00213 2.12378 A11 2.12186 0.00032 0.00000 -0.00064 -0.00064 2.12122 A12 2.03530 -0.00004 0.00000 0.00281 0.00281 2.03812 D1 0.63011 -0.00052 0.00000 -0.07882 -0.07883 0.55127 D2 -2.49354 -0.00045 0.00000 -0.07418 -0.07418 -2.56772 D3 -2.49354 -0.00045 0.00000 -0.07418 -0.07418 -2.56772 D4 0.66600 -0.00038 0.00000 -0.06955 -0.06953 0.59647 D5 -3.08931 0.00005 0.00000 0.00572 0.00572 -3.08360 D6 0.03570 0.00024 0.00000 0.00915 0.00914 0.04484 D7 0.03370 -0.00001 0.00000 0.00108 0.00109 0.03479 D8 -3.12447 0.00017 0.00000 0.00451 0.00452 -3.11995 D9 0.03370 -0.00001 0.00000 0.00108 0.00109 0.03479 D10 -3.12447 0.00017 0.00000 0.00451 0.00452 -3.11995 D11 -3.08931 0.00005 0.00000 0.00572 0.00572 -3.08360 D12 0.03570 0.00024 0.00000 0.00915 0.00914 0.04484 Item Value Threshold Converged? Maximum Force 0.023416 0.000450 NO RMS Force 0.007239 0.000300 NO Maximum Displacement 0.085197 0.001800 NO RMS Displacement 0.043257 0.001200 NO Predicted change in Energy=-1.742633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301707 -0.670566 0.550497 2 1 0 -0.739752 -0.992979 1.495160 3 6 0 0.301707 0.670566 0.550497 4 1 0 0.739752 0.992979 1.495160 5 6 0 0.328968 1.510764 -0.490089 6 1 0 -0.139918 1.260757 -1.437924 7 1 0 0.810962 2.481330 -0.423817 8 6 0 -0.328968 -1.510764 -0.490089 9 1 0 0.139918 -1.260757 -1.437924 10 1 0 -0.810962 -2.481330 -0.423817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090056 0.000000 3 C 1.470627 2.178165 0.000000 4 H 2.178165 2.476481 1.090056 0.000000 5 C 2.497753 3.369288 1.337719 2.092380 0.000000 6 H 2.776689 3.747280 2.120655 3.073842 1.086623 7 H 3.481633 4.261221 2.118371 2.429554 1.085684 8 C 1.337719 2.092380 2.497753 3.369288 3.092331 9 H 2.120655 3.073842 2.776689 3.747280 2.935211 10 H 2.118371 2.429554 3.481633 4.261221 4.152186 6 7 8 9 10 6 H 0.000000 7 H 1.849969 0.000000 8 C 2.935211 4.152186 0.000000 9 H 2.536995 3.934709 1.086623 0.000000 10 H 3.934709 5.220980 1.085684 1.849969 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279802 -0.679998 0.550772 2 1 0 -0.707161 -1.016446 1.495435 3 6 0 0.279802 0.679998 0.550772 4 1 0 0.707161 1.016446 1.495435 5 6 0 0.279802 1.520637 -0.489813 6 1 0 -0.180730 1.255557 -1.437649 7 1 0 0.730067 2.506324 -0.423542 8 6 0 -0.279802 -1.520637 -0.489813 9 1 0 0.180730 -1.255557 -1.437649 10 1 0 -0.730067 -2.506324 -0.423542 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5812935 5.5891578 4.5475691 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6747559194 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4464942. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986435923 A.U. after 12 cycles Convg = 0.2750D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 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 canonical form, NReq=4277568. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 6.71D+01 7.11D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.01D+01 9.72D-01. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 1.97D-01 9.68D-02. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 1.76D-03 8.37D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 3.34D-06 3.40D-04. 13 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 2.18D-09 8.23D-06. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 3.21D-12 3.43D-07. 1 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 3.87D-15 8.10D-09. Inverted reduced A of dimension 107 with in-core refinement. Isotropic polarizability for W= 0.000000 41.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000284770 0.000986598 0.000587843 2 1 0.000058072 -0.000280872 0.000495532 3 6 -0.000284770 -0.000986598 0.000587843 4 1 -0.000058072 0.000280872 0.000495532 5 6 0.000215616 0.000521525 -0.000715802 6 1 -0.000180882 -0.000106908 -0.000388322 7 1 0.000203491 0.000367520 0.000020749 8 6 -0.000215616 -0.000521525 -0.000715802 9 1 0.000180882 0.000106908 -0.000388322 10 1 -0.000203491 -0.000367520 0.000020749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986598 RMS 0.000442007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001337193 RMS 0.000392880 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -1.79D-03 DEPred=-1.74D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1471D-01 Trust test= 1.03D+00 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.02384 0.02400 0.03026 0.03128 Eigenvalues --- 0.03951 0.04012 0.10671 0.10863 0.11278 Eigenvalues --- 0.11358 0.13109 0.13644 0.16810 0.17330 Eigenvalues --- 0.34219 0.35311 0.35490 0.36284 0.36452 Eigenvalues --- 0.36652 0.36726 0.62163 0.63427 RFO step: Lambda=-7.94831452D-05 EMin= 3.93633685D-03 Quintic linear search produced a step of 0.08137. Iteration 1 RMS(Cart)= 0.03955083 RMS(Int)= 0.00068684 Iteration 2 RMS(Cart)= 0.00101468 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 6.59D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 0.00049 0.00218 -0.00130 0.00087 2.06078 R2 2.77908 0.00003 -0.00097 -0.00003 -0.00099 2.77809 R3 2.52792 0.00134 0.00282 -0.00017 0.00265 2.53058 R4 2.05991 0.00049 0.00218 -0.00130 0.00087 2.06078 R5 2.52792 0.00134 0.00282 -0.00017 0.00265 2.53058 R6 2.05342 0.00044 0.00202 -0.00085 0.00117 2.05459 R7 2.05164 0.00042 0.00196 -0.00110 0.00086 2.05250 R8 2.05342 0.00044 0.00202 -0.00085 0.00117 2.05459 R9 2.05164 0.00042 0.00196 -0.00110 0.00086 2.05250 A1 2.02041 -0.00001 0.00007 -0.00220 -0.00213 2.01827 A2 2.07164 -0.00006 -0.00112 -0.00169 -0.00282 2.06882 A3 2.19092 0.00007 0.00105 0.00389 0.00493 2.19586 A4 2.02041 -0.00001 0.00007 -0.00220 -0.00213 2.01827 A5 2.19092 0.00007 0.00105 0.00389 0.00493 2.19586 A6 2.07164 -0.00006 -0.00112 -0.00169 -0.00282 2.06882 A7 2.12378 0.00000 -0.00017 0.00202 0.00184 2.12562 A8 2.12122 -0.00001 -0.00005 -0.00095 -0.00100 2.12022 A9 2.03812 0.00000 0.00023 -0.00106 -0.00084 2.03728 A10 2.12378 0.00000 -0.00017 0.00202 0.00184 2.12562 A11 2.12122 -0.00001 -0.00005 -0.00095 -0.00100 2.12022 A12 2.03812 0.00000 0.00023 -0.00106 -0.00084 2.03728 D1 0.55127 -0.00027 -0.00641 -0.06960 -0.07602 0.47525 D2 -2.56772 -0.00026 -0.00604 -0.06907 -0.07511 -2.64283 D3 -2.56772 -0.00026 -0.00604 -0.06907 -0.07511 -2.64283 D4 0.59647 -0.00026 -0.00566 -0.06854 -0.07419 0.52228 D5 -3.08360 -0.00001 0.00047 0.00051 0.00097 -3.08262 D6 0.04484 0.00003 0.00074 0.00075 0.00149 0.04633 D7 0.03479 -0.00001 0.00009 -0.00004 0.00005 0.03484 D8 -3.11995 0.00002 0.00037 0.00020 0.00057 -3.11939 D9 0.03479 -0.00001 0.00009 -0.00004 0.00005 0.03484 D10 -3.11995 0.00002 0.00037 0.00020 0.00057 -3.11939 D11 -3.08360 -0.00001 0.00047 0.00051 0.00097 -3.08262 D12 0.04484 0.00003 0.00074 0.00075 0.00149 0.04633 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.098613 0.001800 NO RMS Displacement 0.039586 0.001200 NO Predicted change in Energy=-4.098132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290535 -0.675196 0.554863 2 1 0 -0.689624 -1.017158 1.510382 3 6 0 0.290535 0.675196 0.554863 4 1 0 0.689624 1.017158 1.510382 5 6 0 0.342716 1.505789 -0.494252 6 1 0 -0.087735 1.240508 -1.456768 7 1 0 0.808405 2.484244 -0.420398 8 6 0 -0.342716 -1.505789 -0.494252 9 1 0 0.087735 -1.240508 -1.456768 10 1 0 -0.808405 -2.484244 -0.420398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090517 0.000000 3 C 1.470101 2.176646 0.000000 4 H 2.176646 2.457797 1.090517 0.000000 5 C 2.501668 3.383718 1.339124 2.092287 0.000000 6 H 2.785266 3.776679 2.123518 3.075411 1.087244 7 H 3.484374 4.269874 2.119430 2.427831 1.086138 8 C 1.339124 2.092287 2.501668 3.383718 3.088595 9 H 2.123518 3.075411 2.785266 3.776679 2.921233 10 H 2.119430 2.427831 3.484374 4.269874 4.153420 6 7 8 9 10 6 H 0.000000 7 H 1.850408 0.000000 8 C 2.921233 4.153420 0.000000 9 H 2.487213 3.932837 1.087244 0.000000 10 H 3.932837 5.224936 1.086138 1.850408 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247628 -0.692084 0.555071 2 1 0 -0.624491 -1.058396 1.510590 3 6 0 0.247628 0.692084 0.555071 4 1 0 0.624491 1.058396 1.510590 5 6 0 0.247628 1.524315 -0.494044 6 1 0 -0.165343 1.232566 -1.456560 7 1 0 0.651050 2.530044 -0.420190 8 6 0 -0.247628 -1.524315 -0.494044 9 1 0 0.165343 -1.232566 -1.456560 10 1 0 -0.651050 -2.530044 -0.420190 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4855338 5.6077305 4.5305686 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6180201054 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4464942. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986483760 A.U. after 11 cycles Convg = 0.4080D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 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 canonical form, NReq=4277568. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 7.01D+01 7.31D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.02D+01 9.84D-01. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 2.07D-01 9.92D-02. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 1.85D-03 8.65D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 3.43D-06 3.27D-04. 13 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 2.26D-09 8.63D-06. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 3.33D-12 3.64D-07. 1 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 4.20D-15 8.74D-09. Inverted reduced A of dimension 107 with in-core refinement. Isotropic polarizability for W= 0.000000 41.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000011883 -0.000025798 0.000043651 2 1 -0.000047934 0.000007604 0.000007494 3 6 -0.000011883 0.000025798 0.000043651 4 1 0.000047934 -0.000007604 0.000007494 5 6 -0.000017060 0.000033388 -0.000038022 6 1 0.000021654 -0.000003139 -0.000020530 7 1 -0.000020208 0.000024784 0.000007408 8 6 0.000017060 -0.000033388 -0.000038022 9 1 -0.000021654 0.000003139 -0.000020530 10 1 0.000020208 -0.000024784 0.000007408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047934 RMS 0.000025759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078180 RMS 0.000028328 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -4.78D-05 DEPred=-4.10D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5178D-01 Trust test= 1.17D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00332 0.02389 0.02401 0.03019 0.03069 Eigenvalues --- 0.03939 0.03995 0.10649 0.10906 0.11306 Eigenvalues --- 0.11312 0.13354 0.13676 0.17344 0.17356 Eigenvalues --- 0.34386 0.35213 0.35387 0.36162 0.36380 Eigenvalues --- 0.36556 0.36663 0.61631 0.62937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.56516643D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97775 0.02225 Iteration 1 RMS(Cart)= 0.00092028 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.08D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06078 0.00002 -0.00002 0.00009 0.00007 2.06085 R2 2.77809 0.00008 0.00002 0.00021 0.00023 2.77832 R3 2.53058 0.00007 -0.00006 0.00014 0.00008 2.53065 R4 2.06078 0.00002 -0.00002 0.00009 0.00007 2.06085 R5 2.53058 0.00007 -0.00006 0.00014 0.00008 2.53065 R6 2.05459 0.00001 -0.00003 0.00005 0.00002 2.05462 R7 2.05250 0.00002 -0.00002 0.00007 0.00005 2.05255 R8 2.05459 0.00001 -0.00003 0.00005 0.00002 2.05462 R9 2.05250 0.00002 -0.00002 0.00007 0.00005 2.05255 A1 2.01827 -0.00001 0.00005 -0.00011 -0.00007 2.01821 A2 2.06882 -0.00002 0.00006 -0.00009 -0.00002 2.06880 A3 2.19586 0.00003 -0.00011 0.00021 0.00010 2.19596 A4 2.01827 -0.00001 0.00005 -0.00011 -0.00007 2.01821 A5 2.19586 0.00003 -0.00011 0.00021 0.00010 2.19596 A6 2.06882 -0.00002 0.00006 -0.00009 -0.00002 2.06880 A7 2.12562 0.00002 -0.00004 0.00016 0.00012 2.12574 A8 2.12022 -0.00001 0.00002 -0.00010 -0.00008 2.12014 A9 2.03728 -0.00001 0.00002 -0.00006 -0.00004 2.03724 A10 2.12562 0.00002 -0.00004 0.00016 0.00012 2.12574 A11 2.12022 -0.00001 0.00002 -0.00010 -0.00008 2.12014 A12 2.03728 -0.00001 0.00002 -0.00006 -0.00004 2.03724 D1 0.47525 0.00002 0.00169 0.00079 0.00249 0.47774 D2 -2.64283 0.00001 0.00167 0.00032 0.00199 -2.64084 D3 -2.64283 0.00001 0.00167 0.00032 0.00199 -2.64084 D4 0.52228 0.00000 0.00165 -0.00016 0.00149 0.52377 D5 -3.08262 -0.00003 -0.00002 -0.00106 -0.00108 -3.08371 D6 0.04633 -0.00002 -0.00003 -0.00092 -0.00096 0.04538 D7 0.03484 -0.00002 0.00000 -0.00057 -0.00058 0.03426 D8 -3.11939 -0.00001 -0.00001 -0.00044 -0.00045 -3.11984 D9 0.03484 -0.00002 0.00000 -0.00057 -0.00058 0.03426 D10 -3.11939 -0.00001 -0.00001 -0.00044 -0.00045 -3.11984 D11 -3.08262 -0.00003 -0.00002 -0.00106 -0.00108 -3.08371 D12 0.04633 -0.00002 -0.00003 -0.00092 -0.00096 0.04538 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002586 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-1.440907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290732 -0.675178 0.554707 2 1 0 -0.690993 -1.016517 1.510001 3 6 0 0.290732 0.675178 0.554707 4 1 0 0.690993 1.016517 1.510001 5 6 0 0.342469 1.506186 -0.494154 6 1 0 -0.088184 1.241292 -1.456700 7 1 0 0.808146 2.484654 -0.420028 8 6 0 -0.342469 -1.506186 -0.494154 9 1 0 0.088184 -1.241292 -1.456700 10 1 0 -0.808146 -2.484654 -0.420028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090554 0.000000 3 C 1.470225 2.176741 0.000000 4 H 2.176741 2.458274 1.090554 0.000000 5 C 2.501879 3.383594 1.339164 2.092339 0.000000 6 H 2.785613 3.776559 2.123634 3.075542 1.087256 7 H 3.484563 4.269734 2.119441 2.427790 1.086163 8 C 1.339164 2.092339 2.501879 3.383594 3.089259 9 H 2.123634 3.075542 2.785613 3.776559 2.922292 10 H 2.119441 2.427790 3.484563 4.269734 4.154060 6 7 8 9 10 6 H 0.000000 7 H 1.850418 0.000000 8 C 2.922292 4.154060 0.000000 9 H 2.488840 3.933918 1.087256 0.000000 10 H 3.933918 5.225555 1.086163 1.850418 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248215 -0.691939 0.554934 2 1 0 -0.626493 -1.057490 1.510228 3 6 0 0.248215 0.691939 0.554934 4 1 0 0.626493 1.057490 1.510228 5 6 0 0.248215 1.524556 -0.493927 6 1 0 -0.165145 1.233413 -1.456473 7 1 0 0.652192 2.530070 -0.419801 8 6 0 -0.248215 -1.524556 -0.493927 9 1 0 0.165145 -1.233413 -1.456473 10 1 0 -0.652192 -2.530070 -0.419801 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4896314 5.6055344 4.5297480 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6110742456 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4464942. SCF Done: E(RB3LYP) = -155.986483814 A.U. after 7 cycles Convg = 0.2715D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 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 canonical form, NReq=4277568. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 7.00D+01 7.31D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.02D+01 9.84D-01. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 2.07D-01 9.91D-02. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 1.85D-03 8.65D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 3.43D-06 3.26D-04. 13 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 2.26D-09 8.62D-06. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 3.33D-12 3.63D-07. 1 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 4.20D-15 8.70D-09. Inverted reduced A of dimension 107 with in-core refinement. Isotropic polarizability for W= 0.000000 41.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000002009 0.000000191 0.000000109 2 1 0.000003578 -0.000002249 0.000000082 3 6 -0.000002009 -0.000000191 0.000000109 4 1 -0.000003578 0.000002249 0.000000082 5 6 -0.000005255 0.000001585 -0.000000202 6 1 -0.000004788 -0.000000512 0.000000131 7 1 -0.000007856 0.000002464 -0.000000120 8 6 0.000005255 -0.000001585 -0.000000202 9 1 0.000004788 0.000000512 0.000000131 10 1 0.000007856 -0.000002464 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007856 RMS 0.000003089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001297 RMS 0.000000519 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -5.38D-08 DEPred=-1.44D-07 R= 3.73D-01 Trust test= 3.73D-01 RLast= 4.66D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00333 0.02389 0.02399 0.03019 0.03070 Eigenvalues --- 0.03938 0.03995 0.10648 0.10904 0.11306 Eigenvalues --- 0.11311 0.13344 0.13675 0.17315 0.17349 Eigenvalues --- 0.34363 0.35206 0.35379 0.36159 0.36373 Eigenvalues --- 0.36551 0.36657 0.61617 0.62921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98496 0.01312 0.00192 Iteration 1 RMS(Cart)= 0.00008052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.13D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R2 2.77832 0.00000 0.00000 0.00000 0.00000 2.77832 R3 2.53065 0.00000 -0.00001 0.00001 0.00000 2.53065 R4 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R5 2.53065 0.00000 -0.00001 0.00001 0.00000 2.53065 R6 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R7 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R8 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R9 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 A1 2.01821 0.00000 0.00001 0.00000 0.00001 2.01822 A2 2.06880 0.00000 0.00001 0.00000 0.00001 2.06881 A3 2.19596 0.00000 -0.00001 -0.00001 -0.00002 2.19594 A4 2.01821 0.00000 0.00001 0.00000 0.00001 2.01822 A5 2.19596 0.00000 -0.00001 -0.00001 -0.00002 2.19594 A6 2.06880 0.00000 0.00001 0.00000 0.00001 2.06881 A7 2.12574 0.00000 -0.00001 0.00000 -0.00001 2.12573 A8 2.12014 0.00000 0.00000 0.00000 0.00000 2.12014 A9 2.03724 0.00000 0.00000 0.00000 0.00001 2.03725 A10 2.12574 0.00000 -0.00001 0.00000 -0.00001 2.12573 A11 2.12014 0.00000 0.00000 0.00000 0.00000 2.12014 A12 2.03724 0.00000 0.00000 0.00000 0.00001 2.03725 D1 0.47774 0.00000 0.00011 0.00002 0.00013 0.47787 D2 -2.64084 0.00000 0.00011 0.00002 0.00014 -2.64070 D3 -2.64084 0.00000 0.00011 0.00002 0.00014 -2.64070 D4 0.52377 0.00000 0.00012 0.00002 0.00014 0.52392 D5 -3.08371 0.00000 0.00001 0.00001 0.00002 -3.08369 D6 0.04538 0.00000 0.00001 0.00001 0.00002 0.04540 D7 0.03426 0.00000 0.00001 0.00000 0.00001 0.03428 D8 -3.11984 0.00000 0.00001 0.00001 0.00001 -3.11982 D9 0.03426 0.00000 0.00001 0.00000 0.00001 0.03428 D10 -3.11984 0.00000 0.00001 0.00001 0.00001 -3.11982 D11 -3.08371 0.00000 0.00001 0.00001 0.00002 -3.08369 D12 0.04538 0.00000 0.00001 0.00001 0.00002 0.04540 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-2.012556D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4702 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3392 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0906 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3392 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0873 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0862 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.6348 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5335 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.8191 -DE/DX = 0.0 ! ! A4 A(1,3,4) 115.6348 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.8191 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5335 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.7959 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.475 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.7254 -DE/DX = 0.0 ! ! A10 A(1,8,9) 121.7959 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.475 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7254 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 27.3723 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -151.3089 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -151.3089 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 30.0099 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -176.6834 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 2.5999 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 1.9632 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -178.7535 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 1.9632 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -178.7535 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -176.6834 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 2.5999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290732 -0.675178 0.554707 2 1 0 -0.690993 -1.016517 1.510001 3 6 0 0.290732 0.675178 0.554707 4 1 0 0.690993 1.016517 1.510001 5 6 0 0.342469 1.506186 -0.494154 6 1 0 -0.088184 1.241292 -1.456700 7 1 0 0.808146 2.484654 -0.420028 8 6 0 -0.342469 -1.506186 -0.494154 9 1 0 0.088184 -1.241292 -1.456700 10 1 0 -0.808146 -2.484654 -0.420028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090554 0.000000 3 C 1.470225 2.176741 0.000000 4 H 2.176741 2.458274 1.090554 0.000000 5 C 2.501879 3.383594 1.339164 2.092339 0.000000 6 H 2.785613 3.776559 2.123634 3.075542 1.087256 7 H 3.484563 4.269734 2.119441 2.427790 1.086163 8 C 1.339164 2.092339 2.501879 3.383594 3.089259 9 H 2.123634 3.075542 2.785613 3.776559 2.922292 10 H 2.119441 2.427790 3.484563 4.269734 4.154060 6 7 8 9 10 6 H 0.000000 7 H 1.850418 0.000000 8 C 2.922292 4.154060 0.000000 9 H 2.488840 3.933918 1.087256 0.000000 10 H 3.933918 5.225555 1.086163 1.850418 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248215 -0.691939 0.554934 2 1 0 -0.626493 -1.057490 1.510228 3 6 0 0.248215 0.691939 0.554934 4 1 0 0.626493 1.057490 1.510228 5 6 0 0.248215 1.524556 -0.493927 6 1 0 -0.165145 1.233413 -1.456473 7 1 0 0.652192 2.530070 -0.419801 8 6 0 -0.248215 -1.524556 -0.493927 9 1 0 0.165145 -1.233413 -1.456473 10 1 0 -0.652192 -2.530070 -0.419801 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4896314 5.6055344 4.5297480 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19208 -10.19176 -10.18237 -10.18237 -0.79920 Alpha occ. eigenvalues -- -0.72403 -0.61593 -0.52763 -0.48637 -0.43323 Alpha occ. eigenvalues -- -0.42095 -0.36640 -0.34626 -0.30662 -0.23109 Alpha virt. eigenvalues -- -0.02290 0.07837 0.10957 0.12596 0.15059 Alpha virt. eigenvalues -- 0.17890 0.19168 0.21227 0.31470 0.33951 Alpha virt. eigenvalues -- 0.40651 0.47796 0.53655 0.53672 0.57688 Alpha virt. eigenvalues -- 0.58851 0.63450 0.65081 0.67635 0.68812 Alpha virt. eigenvalues -- 0.68901 0.83953 0.85450 0.87357 0.89351 Alpha virt. eigenvalues -- 0.93732 0.95506 0.96270 0.97143 1.08761 Alpha virt. eigenvalues -- 1.16209 1.23333 1.26374 1.50580 1.50700 Alpha virt. eigenvalues -- 1.51604 1.65533 1.75891 1.78407 1.90237 Alpha virt. eigenvalues -- 1.96173 2.00451 2.10589 2.12824 2.21928 Alpha virt. eigenvalues -- 2.25615 2.33084 2.48165 2.51964 2.58931 Alpha virt. eigenvalues -- 2.67151 2.84753 3.04569 4.08041 4.13627 Alpha virt. eigenvalues -- 4.21493 4.45709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771585 0.362359 0.436706 -0.045715 -0.039497 -0.011267 2 H 0.362359 0.606126 -0.045715 -0.004034 0.005291 0.000078 3 C 0.436706 -0.045715 4.771585 0.362359 0.662729 -0.033852 4 H -0.045715 -0.004034 0.362359 0.606126 -0.052288 0.006015 5 C -0.039497 0.005291 0.662729 -0.052288 5.035609 0.367083 6 H -0.011267 0.000078 -0.033852 0.006015 0.367083 0.563212 7 H 0.004690 -0.000172 -0.023058 -0.007748 0.363257 -0.042023 8 C 0.662729 -0.052288 -0.039497 0.005291 -0.017080 0.005633 9 H -0.033852 0.006015 -0.011267 0.000078 0.005633 0.002308 10 H -0.023058 -0.007748 0.004690 -0.000172 0.000123 -0.000118 7 8 9 10 1 C 0.004690 0.662729 -0.033852 -0.023058 2 H -0.000172 -0.052288 0.006015 -0.007748 3 C -0.023058 -0.039497 -0.011267 0.004690 4 H -0.007748 0.005291 0.000078 -0.000172 5 C 0.363257 -0.017080 0.005633 0.000123 6 H -0.042023 0.005633 0.002308 -0.000118 7 H 0.562525 0.000123 -0.000118 0.000002 8 C 0.000123 5.035609 0.367083 0.363257 9 H -0.000118 0.367083 0.563212 -0.042023 10 H 0.000002 0.363257 -0.042023 0.562525 Mulliken atomic charges: 1 1 C -0.084680 2 H 0.130087 3 C -0.084680 4 H 0.130087 5 C -0.330859 6 H 0.142930 7 H 0.142522 8 C -0.330859 9 H 0.142930 10 H 0.142522 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045407 3 C 0.045407 5 C -0.045407 8 C -0.045407 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.057921 2 H -0.004967 3 C 0.057921 4 H -0.004967 5 C -0.106408 6 H 0.027973 7 H 0.025481 8 C -0.106408 9 H 0.027973 10 H 0.025481 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052954 2 H 0.000000 3 C 0.052954 4 H 0.000000 5 C -0.052954 6 H 0.000000 7 H 0.000000 8 C -0.052954 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 306.7424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1200 Tot= 0.1200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9808 YY= -23.3906 ZZ= -22.7803 XY= 1.5207 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5969 YY= 0.9933 ZZ= 1.6036 XY= 1.5207 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6261 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7445 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9822 XYZ= 1.3044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.4988 YYYY= -260.2624 ZZZZ= -93.1320 XXXY= -27.5582 XXXZ= 0.0000 YYYX= -14.2807 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4601 XXZZ= -23.7303 YYZZ= -61.7049 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2070 N-N= 1.046110742456D+02 E-N=-5.696799475137D+02 KE= 1.543938870997D+02 Symmetry A KE= 7.843224897649D+01 Symmetry B KE= 7.596163812320D+01 Exact polarizability: 20.097 9.345 58.540 0.000 0.000 44.701 Approx polarizability: 27.243 11.810 84.988 0.000 0.000 70.279 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -15.8760 0.0005 0.0005 0.0008 4.6608 16.9094 Low frequencies --- 154.3500 274.7372 479.9002 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 A A B Frequencies -- 154.3472 274.7372 479.8999 Red. masses -- 1.5227 2.5100 1.3419 Frc consts -- 0.0214 0.1116 0.1821 IR Inten -- 0.1253 0.0019 10.4425 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.03 0.02 -0.01 -0.10 0.09 0.03 -0.06 2 1 0.44 -0.17 0.10 0.09 0.09 -0.03 -0.25 0.15 -0.15 3 6 -0.12 0.04 0.03 -0.02 0.01 -0.10 0.09 0.03 0.06 4 1 -0.44 0.17 0.10 -0.09 -0.09 -0.03 -0.25 0.15 0.15 5 6 0.08 -0.03 -0.03 0.04 0.23 0.07 -0.04 -0.03 0.02 6 1 0.43 -0.14 -0.15 0.17 0.45 -0.05 0.22 -0.31 -0.01 7 1 -0.11 0.04 0.04 0.00 0.23 0.37 -0.46 0.14 -0.03 8 6 -0.08 0.03 -0.03 -0.04 -0.23 0.07 -0.04 -0.03 -0.02 9 1 -0.43 0.14 -0.15 -0.17 -0.45 -0.05 0.22 -0.31 0.01 10 1 0.11 -0.04 0.04 0.00 -0.23 0.37 -0.46 0.14 0.03 4 5 6 B A A Frequencies -- 613.3238 757.5587 892.0323 Red. masses -- 1.7468 1.6657 2.0722 Frc consts -- 0.3871 0.5632 0.9715 IR Inten -- 5.2029 2.7492 0.4075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.14 0.15 -0.06 0.03 0.06 0.15 -0.06 2 1 0.18 -0.09 -0.12 -0.12 -0.04 -0.07 0.11 0.09 -0.07 3 6 -0.02 0.10 0.14 -0.15 0.06 0.03 -0.06 -0.15 -0.06 4 1 0.18 -0.09 0.12 0.12 0.04 -0.07 -0.11 -0.09 -0.07 5 6 0.01 -0.06 0.04 0.01 0.02 -0.02 -0.03 -0.14 0.02 6 1 -0.26 -0.28 0.22 -0.25 0.20 0.04 -0.02 0.30 -0.10 7 1 0.25 -0.12 -0.37 0.55 -0.19 -0.10 0.05 -0.21 0.53 8 6 0.01 -0.06 -0.04 -0.01 -0.02 -0.02 0.03 0.14 0.02 9 1 -0.26 -0.28 -0.22 0.25 -0.20 0.04 0.02 -0.30 -0.10 10 1 0.25 -0.12 0.37 -0.55 0.19 -0.10 -0.05 0.21 0.53 7 8 9 A B A Frequencies -- 934.4835 935.5358 1025.8410 Red. masses -- 1.3994 1.3607 1.1108 Frc consts -- 0.7200 0.7017 0.6887 IR Inten -- 3.7114 69.7907 1.1381 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 -0.01 -0.05 0.04 -0.02 2 1 -0.03 0.00 0.00 0.03 -0.02 0.01 0.55 -0.07 0.17 3 6 -0.04 0.03 0.02 -0.04 0.01 0.01 0.05 -0.04 -0.02 4 1 0.03 0.00 0.00 0.03 -0.02 -0.01 -0.55 0.07 0.17 5 6 0.11 -0.03 -0.04 0.11 -0.04 -0.03 0.00 0.02 0.01 6 1 -0.46 0.16 0.15 -0.44 0.16 0.14 -0.29 0.01 0.14 7 1 -0.42 0.18 0.09 -0.45 0.17 0.12 0.17 -0.04 -0.15 8 6 -0.11 0.03 -0.04 0.11 -0.04 0.03 0.00 -0.02 0.01 9 1 0.46 -0.16 0.15 -0.44 0.16 -0.14 0.29 -0.01 0.14 10 1 0.42 -0.18 0.09 -0.45 0.17 -0.12 -0.17 0.04 -0.15 10 11 12 B A B Frequencies -- 1037.4419 1076.0608 1115.0228 Red. masses -- 1.0852 1.4669 1.5897 Frc consts -- 0.6882 1.0008 1.1645 IR Inten -- 25.3749 0.0184 6.0778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 0.09 0.06 -0.06 0.02 0.08 -0.07 2 1 0.50 -0.21 0.12 -0.03 0.53 0.06 0.14 0.27 0.05 3 6 -0.06 0.02 0.01 -0.09 -0.06 -0.06 0.02 0.08 0.07 4 1 0.50 -0.21 -0.12 0.03 -0.53 0.06 0.14 0.27 -0.05 5 6 0.00 0.00 0.00 0.03 0.01 0.06 -0.04 -0.11 -0.01 6 1 0.32 -0.14 -0.09 0.01 -0.33 0.17 0.06 0.30 -0.17 7 1 -0.22 0.09 0.04 -0.05 0.06 -0.22 0.08 -0.19 0.46 8 6 0.00 0.00 0.00 -0.03 -0.01 0.06 -0.04 -0.11 0.01 9 1 0.32 -0.14 0.09 -0.01 0.33 0.17 0.06 0.30 0.17 10 1 -0.22 0.09 -0.04 0.05 -0.06 -0.22 0.08 -0.19 -0.46 13 14 15 B A B Frequencies -- 1323.8389 1358.4404 1457.7286 Red. masses -- 1.2774 1.2934 1.1605 Frc consts -- 1.3191 1.4063 1.4530 IR Inten -- 0.3595 0.1298 1.2797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.06 -0.03 -0.03 0.07 0.01 0.05 0.06 2 1 0.11 0.51 0.32 0.08 0.50 0.33 -0.08 -0.25 -0.09 3 6 -0.03 -0.01 -0.06 0.03 0.03 0.07 0.01 0.05 -0.06 4 1 0.11 0.51 -0.32 -0.08 -0.50 0.33 -0.08 -0.25 0.09 5 6 0.02 -0.01 0.09 -0.02 0.00 -0.08 0.00 0.01 -0.03 6 1 -0.04 -0.27 0.20 0.05 0.28 -0.20 -0.10 -0.39 0.15 7 1 0.02 -0.01 0.05 -0.01 0.00 -0.04 0.10 -0.08 0.46 8 6 0.02 -0.01 -0.09 0.02 0.00 -0.08 0.00 0.01 0.03 9 1 -0.04 -0.27 -0.20 -0.05 -0.28 -0.20 -0.10 -0.39 -0.15 10 1 0.02 -0.01 -0.05 0.01 0.00 -0.04 0.10 -0.08 -0.46 16 17 18 A A B Frequencies -- 1485.3540 1695.4974 1720.1747 Red. masses -- 1.2736 4.7442 3.7001 Frc consts -- 1.6556 8.0354 6.4508 IR Inten -- 6.5487 1.6793 2.0366 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.03 0.04 0.26 0.17 0.02 0.16 0.20 2 1 -0.05 -0.15 -0.10 -0.11 -0.16 -0.02 -0.14 -0.36 -0.03 3 6 -0.03 -0.10 0.03 -0.04 -0.26 0.17 0.02 0.16 -0.20 4 1 0.05 0.15 -0.10 0.11 0.16 -0.02 -0.14 -0.36 0.03 5 6 0.01 0.00 0.04 0.01 0.18 -0.20 0.00 -0.15 0.18 6 1 0.11 0.37 -0.14 -0.10 -0.41 0.00 0.13 0.32 0.01 7 1 -0.12 0.10 -0.51 0.10 0.13 0.29 -0.14 -0.09 -0.29 8 6 -0.01 0.00 0.04 -0.01 -0.18 -0.20 0.00 -0.15 -0.18 9 1 -0.11 -0.37 -0.14 0.10 0.41 0.00 0.13 0.32 -0.01 10 1 0.12 -0.10 -0.51 -0.10 -0.13 0.29 -0.14 -0.09 0.29 19 20 21 B A B Frequencies -- 3141.6640 3154.5458 3165.1878 Red. masses -- 1.0843 1.0790 1.0626 Frc consts -- 6.3055 6.3263 6.2723 IR Inten -- 12.6171 35.9647 6.4907 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 0.02 0.02 -0.05 0.00 0.00 -0.01 2 1 -0.24 -0.23 0.61 -0.22 -0.22 0.55 -0.03 -0.03 0.08 3 6 0.02 0.02 0.05 -0.02 -0.02 -0.05 0.00 0.00 0.01 4 1 -0.24 -0.23 -0.61 0.22 0.22 0.55 -0.03 -0.03 -0.08 5 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 -0.04 6 1 -0.01 -0.01 -0.02 0.07 0.05 0.16 0.21 0.15 0.47 7 1 0.04 0.11 0.01 -0.09 -0.23 -0.02 -0.17 -0.41 -0.04 8 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 0.04 9 1 -0.01 -0.01 0.02 -0.07 -0.05 0.16 0.21 0.15 -0.47 10 1 0.04 0.11 -0.01 0.09 0.23 -0.02 -0.17 -0.41 0.04 22 23 24 A B A Frequencies -- 3169.4657 3245.5199 3247.8962 Red. masses -- 1.0698 1.1162 1.1165 Frc consts -- 6.3319 6.9273 6.9395 IR Inten -- 0.1402 23.1159 8.7704 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 2 1 -0.10 -0.10 0.25 -0.02 -0.02 0.06 -0.02 -0.02 0.06 3 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 0.10 0.10 0.25 -0.02 -0.02 -0.06 0.02 0.02 0.06 5 6 0.00 -0.02 0.04 0.03 0.05 0.04 -0.03 -0.05 -0.04 6 1 -0.19 -0.14 -0.44 -0.17 -0.12 -0.40 0.18 0.12 0.41 7 1 0.15 0.37 0.04 -0.20 -0.50 -0.03 0.19 0.49 0.03 8 6 0.00 0.02 0.04 0.03 0.05 -0.04 0.03 0.05 -0.04 9 1 0.19 0.14 -0.44 -0.17 -0.12 0.40 -0.18 -0.12 0.41 10 1 -0.15 -0.37 0.04 -0.20 -0.50 0.03 -0.19 -0.49 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.98195 321.95703 398.41978 X 0.20243 0.00000 0.97930 Y 0.97930 0.00000 -0.20243 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03134 0.26902 0.21739 Rotational constants (GHZ): 21.48963 5.60553 4.52975 Zero-point vibrational energy 224070.1 (Joules/Mol) 53.55404 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.07 395.29 690.47 882.44 1089.96 (Kelvin) 1283.43 1344.51 1346.03 1475.95 1492.65 1548.21 1604.27 1904.71 1954.49 2097.34 2137.09 2439.44 2474.94 4520.15 4538.68 4553.99 4560.15 4669.57 4672.99 Zero-point correction= 0.085344 (Hartree/Particle) Thermal correction to Energy= 0.090049 Thermal correction to Enthalpy= 0.090993 Thermal correction to Gibbs Free Energy= 0.059289 Sum of electronic and zero-point Energies= -155.901140 Sum of electronic and thermal Energies= -155.896435 Sum of electronic and thermal Enthalpies= -155.895491 Sum of electronic and thermal Free Energies= -155.927194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.507 15.772 66.726 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.514 Vibrational 54.729 9.811 6.328 Vibration 1 0.620 1.898 2.618 Vibration 2 0.677 1.720 1.566 Vibration 3 0.836 1.295 0.710 Vibration 4 0.973 1.004 0.427 Q Log10(Q) Ln(Q) Total Bot 0.535584D-27 -27.271173 -62.794196 Total V=0 0.964199D+12 11.984167 27.594563 Vib (Bot) 0.184602D-38 -38.733764 -89.187787 Vib (Bot) 1 0.131205D+01 0.117950 0.271590 Vib (Bot) 2 0.701731D+00 -0.153829 -0.354205 Vib (Bot) 3 0.348533D+00 -0.457756 -1.054022 Vib (Bot) 4 0.240118D+00 -0.619575 -1.426625 Vib (V=0) 0.332335D+01 0.521576 1.200972 Vib (V=0) 1 0.190409D+01 0.279688 0.644005 Vib (V=0) 2 0.136164D+01 0.134063 0.308691 Vib (V=0) 3 0.110949D+01 0.045122 0.103898 Vib (V=0) 4 0.105467D+01 0.023116 0.053226 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.185771D+05 4.268979 9.829687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002009 0.000000191 0.000000109 2 1 0.000003578 -0.000002249 0.000000082 3 6 -0.000002009 -0.000000191 0.000000109 4 1 -0.000003578 0.000002249 0.000000082 5 6 -0.000005255 0.000001585 -0.000000202 6 1 -0.000004788 -0.000000512 0.000000131 7 1 -0.000007856 0.000002464 -0.000000120 8 6 0.000005255 -0.000001585 -0.000000202 9 1 0.000004788 0.000000512 0.000000131 10 1 0.000007856 -0.000002464 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007856 RMS 0.000003089 1|1|UNPC-CHWS-268|Freq|RB3LYP|6-31G(d)|C4H6|RG2010|11-Mar-2013|0||# op t=calcall b3lyp/6-31g(d) geom=connectivity||cis-bitadiene_Opt_631G||0, 1|C,-0.2907315048,-0.6751779521,0.5547072237|H,-0.6909929452,-1.016517 0822,1.5100010591|C,0.2907315048,0.6751779521,0.5547072237|H,0.6909929 452,1.0165170822,1.5100010591|C,0.3424687904,1.5061858778,-0.494154128 5|H,-0.0881840534,1.2412917646,-1.4567003987|H,0.8081457253,2.48465433 42,-0.4200277556|C,-0.3424687904,-1.5061858778,-0.4941541285|H,0.08818 40534,-1.2412917646,-1.4567003987|H,-0.8081457253,-2.4846543342,-0.420 0277556||Version=EM64W-G09RevC.01|State=1-A|HF=-155.9864838|RMSD=2.715 e-009|RMSF=3.089e-006|ZeroPoint=0.0853438|Thermal=0.0900491|Dipole=0., 0.,0.047229|DipoleDeriv=-0.0432384,0.1143464,-0.1266937,0.0802774,0.12 51508,-0.0011833,-0.1216654,-0.1592904,0.0918506,0.0712458,-0.0681947, 0.06393,-0.0520359,0.0103035,0.0401585,0.0705796,0.0455366,-0.0964488, -0.0432384,0.1143464,0.1266937,0.0802774,0.1251508,0.0011833,0.1216654 ,0.1592904,0.0918506,0.0712458,-0.0681947,-0.06393,-0.0520359,0.010303 5,-0.0401585,-0.0705796,-0.0455366,-0.0964488,-0.1952057,0.1123639,0.0 805377,0.1128459,-0.1218777,0.0146776,0.1138251,0.0163972,-0.002142,0. 0850094,-0.0504913,-0.0728853,-0.0558253,0.0487535,-0.048868,-0.068732 4,-0.0055477,-0.0498441,0.0821889,-0.1080243,-0.0241625,-0.0852621,-0. 06233,0.0117114,-0.0278423,0.0035895,0.0565844,-0.1952057,0.1123639,-0 .0805377,0.1128459,-0.1218777,-0.0146776,-0.1138251,-0.0163971,-0.0021 42,0.0850094,-0.0504913,0.0728853,-0.0558253,0.0487535,0.048868,0.0687 324,0.0055477,-0.0498441,0.0821889,-0.1080243,0.0241625,-0.0852621,-0. 06233,-0.0117114,0.0278423,-0.0035895,0.0565844|Polar=21.4050145,11.65 71498,57.2326522,0.,0.,44.7014113|PG=C02 [X(C4H6)]|NImag=0||0.22445247 ,0.15437171,0.59444121,-0.09570731,0.14773964,0.75342104,-0.08178742,- 0.04094234,0.08767616,0.07217603,-0.03956361,-0.07991793,0.07530626,0. 04558421,0.08494200,0.08890116,0.07199233,-0.26294381,-0.10001650,-0.0 7634665,0.28127089,-0.09581474,-0.06706512,0.00694045,-0.00029677,-0.0 1083963,-0.00081247,0.22445247,-0.06706512,-0.21000618,0.01190973,-0.0 0170617,-0.00930985,-0.00089295,0.15437171,0.59444121,-0.00694045,-0.0 1190973,-0.10608347,0.01079985,0.02780678,0.00165896,0.09570731,-0.147 73964,0.75342104,-0.00029677,-0.00170617,-0.01079985,0.00017590,0.0006 4455,-0.00009335,-0.08178742,-0.04094234,-0.08767616,0.07217603,-0.010 83963,-0.00930985,-0.02780678,0.00064455,0.00058722,0.00076128,-0.0395 6361,-0.07991793,-0.07530626,0.04558421,0.08494200,0.00081247,0.000892 95,0.00165896,0.00009335,-0.00076128,0.00083820,-0.08890116,-0.0719923 3,-0.26294381,0.10001650,0.07634665,0.28127089,0.00404071,-0.01310511, 0.00929431,-0.00040330,-0.00322139,0.00081657,-0.06269497,-0.02919980, -0.00395078,0.00564970,0.00751667,-0.01128313,0.23134691,-0.00714562,- 0.03071517,0.02158703,-0.00295308,-0.00341969,-0.00069429,-0.02826444, -0.26279305,0.21885833,0.00059629,0.00853234,-0.00900931,0.19451306,0. 64473255,0.00765351,0.01761382,0.00990472,-0.00013680,-0.00246194,0.00 118194,-0.00728666,0.20688813,-0.37863742,-0.00081569,0.02083177,-0.02 125523,0.12548709,-0.15668472,0.72532488,-0.00512071,0.00458493,0.0030 6588,0.00011870,-0.00034727,0.00014181,0.00420764,-0.00331389,0.000898 72,0.00990642,-0.00380335,-0.00151203,-0.08683299,-0.03636284,-0.10702 447,0.07873214,0.00253501,-0.00142938,-0.00120191,-0.00001601,0.000437 00,-0.00024837,0.00870875,0.01145854,0.01795880,-0.00421292,-0.0001964 6,0.00410763,-0.03832986,-0.07400677,-0.06126432,0.04063581,0.06809973 ,0.00132387,-0.00361232,0.00004042,0.00010176,0.00017074,0.00004593,-0 .01074380,-0.00690528,-0.02014244,-0.00238245,0.00447553,-0.00160504,- 0.10445831,-0.05878661,-0.27290178,0.11590648,0.06341162,0.29200766,0. 00904472,-0.00481125,-0.00405270,0.00032042,0.00107096,0.00003073,0.00 396908,0.00118704,-0.00053101,-0.00585968,0.00295888,0.00176310,-0.091 17061,-0.12085308,-0.01584566,-0.00184046,-0.00938821,0.00041534,0.086 66420,-0.00332879,0.00281775,0.00506579,-0.00025299,-0.00142483,-0.000 00795,-0.00940825,-0.01454594,-0.00421737,0.00325847,-0.00022980,-0.00 053490,-0.11925332,-0.28437650,-0.01769708,-0.00204331,-0.00309126,0.0 0089538,0.13062894,0.30016179,-0.00308810,0.00248771,-0.00196567,0.000 46835,0.00065241,-0.00002161,0.01098561,0.02522155,0.00474767,0.002184 31,-0.00094098,0.00082977,-0.01759313,-0.02150505,-0.05876654,-0.01078 642,-0.02310358,0.00130146,0.01742640,0.01669203,0.05379619,-0.0626949 7,-0.02919980,0.00395078,0.00564970,0.00751667,0.01128313,0.00404071,- 0.01310511,-0.00929431,-0.00040330,-0.00322139,-0.00081657,0.00022206, 0.00076216,-0.00251247,0.00049533,0.00008971,0.00035501,-0.00065284,0. 00022787,0.00047008,0.23134691,-0.02826444,-0.26279305,-0.21885833,0.0 0059629,0.00853234,0.00900931,-0.00714562,-0.03071517,-0.02158703,-0.0 0295308,-0.00341969,0.00069429,0.00076216,0.00193456,-0.00666213,0.000 51820,-0.00049916,0.00015071,-0.00081064,0.00061089,0.00027680,0.19451 306,0.64473255,0.00728666,-0.20688813,-0.37863742,0.00081569,-0.020831 77,-0.02125523,-0.00765351,-0.01761382,0.00990472,0.00013680,0.0024619 4,0.00118194,0.00251247,0.00666213,-0.00482102,-0.00153635,0.00080751, 0.00061914,0.00105519,-0.00024397,-0.00064869,-0.12548709,0.15668472,0 .72532488,0.00420764,-0.00331389,-0.00089872,0.00990642,-0.00380335,0. 00151203,-0.00512071,0.00458493,-0.00306588,0.00011870,-0.00034727,-0. 00014181,0.00049533,0.00051820,0.00153635,0.00032810,0.00013567,-0.000 49599,0.00000584,-0.00000394,-0.00035040,-0.08683299,-0.03636284,0.107 02447,0.07873214,0.00870875,0.01145854,-0.01795880,-0.00421292,-0.0001 9646,-0.00410763,0.00253501,-0.00142938,0.00120191,-0.00001601,0.00043 700,0.00024837,0.00008971,-0.00049916,-0.00080751,0.00013567,-0.001005 50,0.00017464,-0.00015795,0.00023326,0.00029275,-0.03832986,-0.0740067 7,0.06126432,0.04063581,0.06809973,0.01074380,0.00690528,-0.02014244,0 .00238245,-0.00447553,-0.00160504,-0.00132387,0.00361232,0.00004042,-0 .00010176,-0.00017074,0.00004593,-0.00035501,-0.00015071,0.00061914,0. 00049599,-0.00017464,0.00036247,0.00002191,-0.00002558,0.00027219,0.10 445831,0.05878661,-0.27290178,-0.11590648,-0.06341162,0.29200766,0.003 96908,0.00118704,0.00053101,-0.00585968,0.00295888,-0.00176310,0.00904 472,-0.00481125,0.00405270,0.00032042,0.00107096,-0.00003073,-0.000652 84,-0.00081064,-0.00105519,0.00000584,-0.00015795,-0.00002191,-0.00048 068,0.00017531,0.00028330,-0.09117061,-0.12085308,0.01584566,-0.001840 46,-0.00938821,-0.00041534,0.08666420,-0.00940825,-0.01454594,0.004217 37,0.00325847,-0.00022980,0.00053490,-0.00332879,0.00281775,-0.0050657 9,-0.00025299,-0.00142483,0.00000795,0.00022787,0.00061089,0.00024397, -0.00000394,0.00023326,0.00002558,0.00017531,-0.00015536,-0.00007365,- 0.11925332,-0.28437650,0.01769708,-0.00204331,-0.00309126,-0.00089538, 0.13062894,0.30016179,-0.01098561,-0.02522155,0.00474767,-0.00218431,0 .00094098,0.00082977,0.00308810,-0.00248771,-0.00196567,-0.00046835,-0 .00065241,-0.00002161,-0.00047008,-0.00027680,-0.00064869,0.00035040,- 0.00029275,0.00027219,-0.00028330,0.00007365,0.00045523,0.01759313,0.0 2150505,-0.05876654,0.01078642,0.02310358,0.00130146,-0.01742640,-0.01 669203,0.05379619||-0.00000201,-0.00000019,-0.00000011,-0.00000358,0.0 0000225,-0.00000008,0.00000201,0.00000019,-0.00000011,0.00000358,-0.00 000225,-0.00000008,0.00000525,-0.00000159,0.00000020,0.00000479,0.0000 0051,-0.00000013,0.00000786,-0.00000246,0.00000012,-0.00000525,0.00000 159,0.00000020,-0.00000479,-0.00000051,-0.00000013,-0.00000786,0.00000 246,0.00000012|||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 15:09:20 2013.