Entering Link 1 = C:\G09W\l1.exe PID= 5024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2012 ****************************************** %chk=Z:\3rdyearphysicallab\Diels_alder\1_cis_butadiene\cisbutadiene_dft\cis_buta diene_dft.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.84008 1.10251 -1.21193 H -2.3041 1.10251 -2.13802 H -3.91008 1.10251 -1.21306 C -2.16371 1.10251 -0.03759 H -2.69968 1.10251 0.8885 C -0.62371 1.10251 -0.03597 H -0.08969 1.10251 0.89124 C 0.05512 1.10251 -1.20889 H 1.12512 1.10251 -1.20777 H -0.4789 1.10251 -2.1361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -2.840077 1.102514 -1.211935 2 1 0 -2.304104 1.102514 -2.138019 3 1 0 -3.910077 1.102514 -1.213059 4 6 0 -2.163711 1.102514 -0.037586 5 1 0 -2.699684 1.102514 0.888499 6 6 0 -0.623712 1.102514 -0.035967 7 1 0 -0.089686 1.102514 0.891242 8 6 0 0.055121 1.102514 -1.208892 9 1 0 1.125121 1.102514 -1.207768 10 1 0 -0.478905 1.102514 -2.136101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 3.965200 3.553160 5.035200 3.490808 4.361590 10 H 2.535590 1.825200 3.553160 2.691159 3.752342 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 2.425200 1.070000 0.000000 10 H 2.105120 3.052261 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.447600 -0.547698 2 1 0 0.000000 -0.912600 -1.474345 3 1 0 0.000000 -2.517600 -0.547698 4 6 0 0.000000 -0.770000 0.625940 5 1 0 0.000000 -1.305000 1.552587 6 6 0 0.000000 0.770000 0.625940 7 1 0 0.000000 1.305000 1.552587 8 6 0 0.000000 1.447600 -0.547698 9 1 0 0.000000 2.517600 -0.547698 10 1 0 0.000000 0.912600 -1.474345 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204518 6.1325016 4.6432668 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 104.7915167252 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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=4459512. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.976199214 A.U. after 12 cycles Convg = 0.2782D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19558 -10.19538 -10.17886 -10.17886 -0.79352 Alpha occ. eigenvalues -- -0.71973 -0.61257 -0.53153 -0.49421 -0.43162 Alpha occ. eigenvalues -- -0.41305 -0.36715 -0.34988 -0.30964 -0.22431 Alpha virt. eigenvalues -- -0.02838 0.08223 0.11490 0.11645 0.15977 Alpha virt. eigenvalues -- 0.18088 0.21120 0.22568 0.29190 0.33177 Alpha virt. eigenvalues -- 0.43269 0.46877 0.53024 0.56065 0.57383 Alpha virt. eigenvalues -- 0.60227 0.61818 0.63559 0.67148 0.67910 Alpha virt. eigenvalues -- 0.68505 0.85199 0.85538 0.89431 0.91645 Alpha virt. eigenvalues -- 0.92362 0.97259 1.00906 1.06439 1.07022 Alpha virt. eigenvalues -- 1.16787 1.25589 1.35627 1.45521 1.47568 Alpha virt. eigenvalues -- 1.50485 1.65089 1.74380 1.74895 1.89673 Alpha virt. eigenvalues -- 1.96967 2.01568 2.13638 2.15353 2.21439 Alpha virt. eigenvalues -- 2.24333 2.29078 2.46857 2.50934 2.56271 Alpha virt. eigenvalues -- 2.62987 2.83229 2.96093 4.05779 4.15067 Alpha virt. eigenvalues -- 4.20397 4.44548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041778 0.364915 0.368700 0.657341 -0.054427 -0.035080 2 H 0.364915 0.565386 -0.039690 -0.031990 0.006152 -0.017276 3 H 0.368700 -0.039690 0.555755 -0.026464 -0.006836 0.004404 4 C 0.657341 -0.031990 -0.026464 4.796980 0.366235 0.419978 5 H -0.054427 0.006152 -0.006836 0.366235 0.596370 -0.042244 6 C -0.035080 -0.017276 0.004404 0.419978 -0.042244 4.796980 7 H 0.005011 0.000013 -0.000132 -0.042244 -0.003481 0.366235 8 C -0.025500 0.004676 0.000342 -0.035080 0.005011 0.657341 9 H 0.000342 -0.000092 -0.000004 0.004404 -0.000132 -0.026464 10 H 0.004676 0.005622 -0.000092 -0.017276 0.000013 -0.031990 7 8 9 10 1 C 0.005011 -0.025500 0.000342 0.004676 2 H 0.000013 0.004676 -0.000092 0.005622 3 H -0.000132 0.000342 -0.000004 -0.000092 4 C -0.042244 -0.035080 0.004404 -0.017276 5 H -0.003481 0.005011 -0.000132 0.000013 6 C 0.366235 0.657341 -0.026464 -0.031990 7 H 0.596370 -0.054427 -0.006836 0.006152 8 C -0.054427 5.041778 0.368700 0.364915 9 H -0.006836 0.368700 0.555755 -0.039690 10 H 0.006152 0.364915 -0.039690 0.565386 Mulliken atomic charges: 1 1 C -0.327755 2 H 0.142284 3 H 0.144017 4 C -0.091884 5 H 0.133338 6 C -0.091884 7 H 0.133338 8 C -0.327755 9 H 0.144017 10 H 0.142284 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041454 4 C 0.041454 6 C 0.041454 8 C -0.041454 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 297.4746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1405 Tot= 0.1405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9577 YY= -22.7898 ZZ= -22.3670 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5862 YY= 1.5817 ZZ= 2.0045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0039 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1669 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7129 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.0773 YYYY= -242.8671 ZZZZ= -102.7959 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.8490 XXZZ= -24.1405 YYZZ= -60.6389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915167252D+02 E-N=-5.700185054157D+02 KE= 1.543713552599D+02 Symmetry A1 KE= 7.596351620849D+01 Symmetry A2 KE= 2.270442154295D+00 Symmetry B1 KE= 1.943106996531D+00 Symmetry B2 KE= 7.419428990062D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008428593 0.000000000 0.035164679 2 1 -0.003039808 0.000000000 -0.011229131 3 1 -0.011091584 0.000000000 -0.004008493 4 6 0.031254494 0.000000000 -0.031944580 5 1 -0.002959854 0.000000000 0.012041265 6 6 -0.031187285 0.000000000 -0.032010199 7 1 0.002934539 0.000000000 0.012047460 8 6 -0.008502482 0.000000000 0.035146887 9 1 0.011099985 0.000000000 -0.003985172 10 1 0.003063402 0.000000000 -0.011222717 ------------------------------------------------------------------- Cartesian Forces: Max 0.035164679 RMS 0.015775663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033496593 RMS 0.012654396 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 -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.99593309D-02 EMin= 2.36824194D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18888472 RMS(Int)= 0.01059001 Iteration 2 RMS(Cart)= 0.01746327 RMS(Int)= 0.00009745 Iteration 3 RMS(Cart)= 0.00020525 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.21D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00820 0.00000 0.02089 0.02089 2.04290 R2 2.02201 0.01110 0.00000 0.02829 0.02829 2.05029 R3 2.56096 -0.01442 0.00000 -0.02579 -0.02579 2.53517 R4 2.02201 0.01190 0.00000 0.03035 0.03035 2.05235 R5 2.91018 -0.02259 0.00000 -0.07404 -0.07404 2.83614 R6 2.02201 0.01190 0.00000 0.03035 0.03035 2.05235 R7 2.56096 -0.01442 0.00000 -0.02579 -0.02579 2.53517 R8 2.02201 0.01110 0.00000 0.02829 0.02829 2.05029 R9 2.02201 0.00820 0.00000 0.02089 0.02089 2.04290 A1 2.09440 -0.00826 0.00000 -0.04589 -0.04589 2.04851 A2 2.09440 0.00843 0.00000 0.04687 0.04687 2.14127 A3 2.09440 -0.00018 0.00000 -0.00098 -0.00098 2.09341 A4 2.09440 -0.01324 0.00000 -0.05030 -0.05030 2.04409 A5 2.09440 0.03350 0.00000 0.13959 0.13959 2.23399 A6 2.09440 -0.02026 0.00000 -0.08929 -0.08929 2.00511 A7 2.09440 -0.02026 0.00000 -0.08929 -0.08929 2.00511 A8 2.09440 0.03350 0.00000 0.13959 0.13959 2.23399 A9 2.09440 -0.01324 0.00000 -0.05030 -0.05030 2.04409 A10 2.09440 -0.00018 0.00000 -0.00098 -0.00098 2.09341 A11 2.09440 0.00843 0.00000 0.04687 0.04687 2.14127 A12 2.09440 -0.00826 0.00000 -0.04589 -0.04589 2.04851 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.033497 0.000450 NO RMS Force 0.012654 0.000300 NO Maximum Displacement 0.578626 0.001800 NO RMS Displacement 0.199534 0.001200 NO Predicted change in Energy=-1.077517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968820 1.102514 -1.188899 2 1 0 -2.610151 1.102514 -2.208723 3 1 0 -4.043246 1.102514 -1.038011 4 6 0 -2.144024 1.102514 -0.130845 5 1 0 -2.602055 1.102514 0.853905 6 6 0 -0.643203 1.102514 -0.129268 7 1 0 -0.187242 1.102514 0.856443 8 6 0 0.183816 1.102514 -1.185586 9 1 0 1.257921 1.102514 -1.032440 10 1 0 -0.172709 1.102514 -2.206161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.084969 1.850493 0.000000 4 C 1.341554 2.129519 2.104755 0.000000 5 H 2.075467 3.062639 2.378314 1.086059 0.000000 6 C 2.555644 2.862345 3.519390 1.500822 2.191742 7 H 3.452622 3.907138 4.296245 2.191742 2.414814 8 C 3.152637 2.975409 4.229636 2.555644 3.452622 9 H 4.229636 4.042973 5.301170 3.519390 4.296245 10 H 2.975409 2.437443 4.042973 2.862345 3.907138 6 7 8 9 10 6 C 0.000000 7 H 1.086059 0.000000 8 C 1.341554 2.075467 0.000000 9 H 2.104755 2.378314 1.084969 0.000000 10 H 2.129519 3.062639 1.081057 1.850493 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.576319 -0.501157 2 1 0 0.000000 1.218722 -1.521357 3 1 0 0.000000 2.650585 -0.349140 4 6 0 0.000000 0.750411 0.556030 5 1 0 0.000000 1.207407 1.541261 6 6 0 0.000000 -0.750411 0.556030 7 1 0 0.000000 -1.207407 1.541261 8 6 0 0.000000 -1.576319 -0.501157 9 1 0 0.000000 -2.650585 -0.349140 10 1 0 0.000000 -1.218722 -1.521357 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8409207 5.4200220 4.3424130 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 103.7497371814 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) 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=4459512. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985158763 A.U. after 13 cycles Convg = 0.1575D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003323813 0.000000000 0.006669602 2 1 0.000754605 0.000000000 -0.004185127 3 1 -0.000842054 0.000000000 -0.001774331 4 6 0.014760749 0.000000000 -0.003556277 5 1 0.000766494 0.000000000 0.002865851 6 6 -0.014753242 0.000000000 -0.003587292 7 1 -0.000772516 0.000000000 0.002864234 8 6 -0.003337824 0.000000000 0.006662601 9 1 0.000845781 0.000000000 -0.001772558 10 1 -0.000745807 0.000000000 -0.004186703 ------------------------------------------------------------------- Cartesian Forces: Max 0.014760749 RMS 0.004595656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018763618 RMS 0.003844502 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.96D-03 DEPred=-1.08D-02 R= 8.31D-01 SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4700D-01 Trust test= 8.31D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01482 0.01482 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15179 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.22000 0.22138 Eigenvalues --- 0.31712 0.36474 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37879 0.53453 0.53930 RFO step: Lambda=-1.89218328D-03 EMin= 2.36824194D-03 Quartic linear search produced a step of 0.04162. Iteration 1 RMS(Cart)= 0.02826576 RMS(Int)= 0.00008564 Iteration 2 RMS(Cart)= 0.00008543 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.48D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04290 0.00420 0.00087 0.01297 0.01384 2.05674 R2 2.05029 0.00059 0.00118 0.00338 0.00456 2.05485 R3 2.53517 -0.00255 -0.00107 -0.00644 -0.00751 2.52766 R4 2.05235 0.00228 0.00126 0.00821 0.00947 2.06182 R5 2.83614 -0.01876 -0.00308 -0.07280 -0.07588 2.76027 R6 2.05235 0.00228 0.00126 0.00821 0.00947 2.06182 R7 2.53517 -0.00255 -0.00107 -0.00644 -0.00751 2.52766 R8 2.05029 0.00059 0.00118 0.00338 0.00456 2.05485 R9 2.04290 0.00420 0.00087 0.01297 0.01384 2.05674 A1 2.04851 -0.00174 -0.00191 -0.01451 -0.01642 2.03209 A2 2.14127 -0.00036 0.00195 0.00107 0.00302 2.14428 A3 2.09341 0.00210 -0.00004 0.01344 0.01340 2.10681 A4 2.04409 0.00391 -0.00209 0.01846 0.01637 2.06046 A5 2.23399 -0.00391 0.00581 -0.00899 -0.00318 2.23081 A6 2.00511 0.00000 -0.00372 -0.00947 -0.01319 1.99192 A7 2.00511 0.00000 -0.00372 -0.00947 -0.01319 1.99192 A8 2.23399 -0.00391 0.00581 -0.00899 -0.00318 2.23081 A9 2.04409 0.00391 -0.00209 0.01846 0.01637 2.06046 A10 2.09341 0.00210 -0.00004 0.01344 0.01340 2.10681 A11 2.14127 -0.00036 0.00195 0.00107 0.00302 2.14428 A12 2.04851 -0.00174 -0.00191 -0.01451 -0.01642 2.03209 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018764 0.000450 NO RMS Force 0.003845 0.000300 NO Maximum Displacement 0.058724 0.001800 NO RMS Displacement 0.028309 0.001200 NO Predicted change in Energy=-9.355440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942948 1.102514 -1.185890 2 1 0 -2.581686 1.102514 -2.212566 3 1 0 -4.022121 1.102514 -1.052535 4 6 0 -2.123951 1.102514 -0.128363 5 1 0 -2.571007 1.102514 0.866914 6 6 0 -0.663281 1.102514 -0.126828 7 1 0 -0.218318 1.102514 0.869386 8 6 0 0.157937 1.102514 -1.182631 9 1 0 1.236828 1.102514 -1.047009 10 1 0 -0.201166 1.102514 -2.210064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088382 0.000000 3 H 1.087381 1.849466 0.000000 4 C 1.337580 2.133876 2.111196 0.000000 5 H 2.086227 3.079498 2.406245 1.091070 0.000000 6 C 2.513661 2.833828 3.484070 1.460670 2.151032 7 H 3.412883 3.883804 4.261772 2.151032 2.352690 8 C 3.100887 2.926825 4.182083 2.513661 3.412883 9 H 4.182083 3.992439 5.258952 3.484070 4.261772 10 H 2.926825 2.380521 3.992439 2.833828 3.883804 6 7 8 9 10 6 C 0.000000 7 H 1.091070 0.000000 8 C 1.337580 2.086227 0.000000 9 H 2.111196 2.406245 1.087381 0.000000 10 H 2.133876 3.079498 1.088382 1.849466 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.550444 -0.499989 2 1 0 0.000000 1.190261 -1.527045 3 1 0 0.000000 2.629476 -0.365501 4 6 0 0.000000 0.730335 0.556677 5 1 0 0.000000 1.176345 1.552422 6 6 0 0.000000 -0.730335 0.556677 7 1 0 0.000000 -1.176345 1.552422 8 6 0 0.000000 -1.550444 -0.499989 9 1 0 0.000000 -2.629476 -0.365501 10 1 0 0.000000 -1.190261 -1.527045 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7312302 5.6106035 4.4592955 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 104.6037763327 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) 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=4459512. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985802910 A.U. after 11 cycles Convg = 0.2729D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003198232 0.000000000 -0.002091595 2 1 -0.000011950 0.000000000 0.000861957 3 1 0.000884592 0.000000000 -0.000809384 4 6 -0.004015518 0.000000000 0.003248375 5 1 -0.000912935 0.000000000 -0.001216975 6 6 0.004008681 0.000000000 0.003256807 7 1 0.000915491 0.000000000 -0.001215054 8 6 0.003202620 0.000000000 -0.002084869 9 1 -0.000882889 0.000000000 -0.000811242 10 1 0.000010139 0.000000000 0.000861980 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015518 RMS 0.001746901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007254046 RMS 0.001668078 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.44D-04 DEPred=-9.36D-04 R= 6.89D-01 SS= 1.41D+00 RLast= 9.11D-02 DXNew= 8.4853D-01 2.7322D-01 Trust test= 6.89D-01 RLast= 9.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01500 0.01500 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16144 0.16546 0.22000 0.26048 Eigenvalues --- 0.35228 0.36364 0.37230 0.37230 0.37230 Eigenvalues --- 0.37292 0.37744 0.53930 0.55605 RFO step: Lambda=-9.22712087D-05 EMin= 2.36824194D-03 Quartic linear search produced a step of -0.24725. Iteration 1 RMS(Cart)= 0.01078293 RMS(Int)= 0.00004868 Iteration 2 RMS(Cart)= 0.00005735 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.13D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 -0.00082 -0.00342 0.00138 -0.00204 2.05470 R2 2.05485 -0.00098 -0.00113 -0.00120 -0.00232 2.05253 R3 2.52766 0.00304 0.00186 0.00265 0.00451 2.53217 R4 2.06182 -0.00074 -0.00234 0.00039 -0.00196 2.05987 R5 2.76027 0.00725 0.01876 0.00108 0.01984 2.78010 R6 2.06182 -0.00074 -0.00234 0.00039 -0.00196 2.05987 R7 2.52766 0.00304 0.00186 0.00265 0.00451 2.53217 R8 2.05485 -0.00098 -0.00113 -0.00120 -0.00232 2.05253 R9 2.05674 -0.00082 -0.00342 0.00138 -0.00204 2.05470 A1 2.03209 -0.00029 0.00406 -0.00484 -0.00078 2.03131 A2 2.14428 -0.00085 -0.00075 -0.00365 -0.00440 2.13989 A3 2.10681 0.00114 -0.00331 0.00849 0.00517 2.11199 A4 2.06046 -0.00075 -0.00405 0.00071 -0.00333 2.05712 A5 2.23081 -0.00125 0.00079 -0.00669 -0.00591 2.22490 A6 1.99192 0.00200 0.00326 0.00598 0.00924 2.00116 A7 1.99192 0.00200 0.00326 0.00598 0.00924 2.00116 A8 2.23081 -0.00125 0.00079 -0.00669 -0.00591 2.22490 A9 2.06046 -0.00075 -0.00405 0.00071 -0.00333 2.05712 A10 2.10681 0.00114 -0.00331 0.00849 0.00517 2.11199 A11 2.14428 -0.00085 -0.00075 -0.00365 -0.00440 2.13989 A12 2.03209 -0.00029 0.00406 -0.00484 -0.00078 2.03131 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007254 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.026462 0.001800 NO RMS Displacement 0.010773 0.001200 NO Predicted change in Energy=-1.338864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943392 1.102514 -1.186093 2 1 0 -2.571938 1.102514 -2.207978 3 1 0 -4.022755 1.102514 -1.064843 4 6 0 -2.129206 1.102514 -0.121850 5 1 0 -2.585010 1.102514 0.868312 6 6 0 -0.658039 1.102514 -0.120304 7 1 0 -0.204318 1.102514 0.870814 8 6 0 0.158381 1.102514 -1.182833 9 1 0 1.237487 1.102514 -1.059315 10 1 0 -0.210924 1.102514 -2.205497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087302 0.000000 3 H 1.086152 1.847059 0.000000 4 C 1.339967 2.132591 2.115363 0.000000 5 H 2.085430 3.076318 2.409191 1.090035 0.000000 6 C 2.521655 2.832207 3.494777 1.471168 2.165774 7 H 3.425404 3.883888 4.281031 2.165774 2.380693 8 C 3.101775 2.916430 4.182800 2.521655 3.425404 9 H 4.182800 3.978837 5.260244 3.494777 4.281031 10 H 2.916430 2.361016 3.978837 2.832207 3.883888 6 7 8 9 10 6 C 0.000000 7 H 1.090035 0.000000 8 C 1.339967 2.085430 0.000000 9 H 2.115363 2.409191 1.086152 0.000000 10 H 2.132591 3.076318 1.087302 1.847059 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.550887 -0.502297 2 1 0 0.000000 1.180508 -1.524572 3 1 0 0.000000 2.630122 -0.379913 4 6 0 0.000000 0.735584 0.561090 5 1 0 0.000000 1.190347 1.551730 6 6 0 0.000000 -0.735584 0.561090 7 1 0 0.000000 -1.190347 1.551730 8 6 0 0.000000 -1.550887 -0.502297 9 1 0 0.000000 -2.630122 -0.379913 10 1 0 0.000000 -1.180508 -1.524572 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5685597 5.5954009 4.4428256 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 104.4009042232 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) 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=4459512. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985943512 A.U. after 9 cycles Convg = 0.5216D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077891 0.000000000 0.000160298 2 1 0.000041448 0.000000000 0.000069586 3 1 0.000176087 0.000000000 -0.000229373 4 6 -0.000038043 0.000000000 0.000286197 5 1 -0.000095916 0.000000000 -0.000286701 6 6 0.000037442 0.000000000 0.000286276 7 1 0.000096518 0.000000000 -0.000286499 8 6 0.000077554 0.000000000 0.000160461 9 1 -0.000175604 0.000000000 -0.000229742 10 1 -0.000041594 0.000000000 0.000069498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286701 RMS 0.000140640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000699771 RMS 0.000257467 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.41D-04 DEPred=-1.34D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 2.86D-02 DXNew= 8.4853D-01 8.5765D-02 Trust test= 1.05D+00 RLast= 2.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01493 0.01493 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13983 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16169 0.22000 0.23076 Eigenvalues --- 0.36270 0.36785 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.38645 0.53930 0.57974 RFO step: Lambda=-8.65888065D-06 EMin= 2.36824194D-03 Quartic linear search produced a step of 0.10702. Iteration 1 RMS(Cart)= 0.00554519 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.34D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 -0.00005 -0.00022 0.00005 -0.00017 2.05453 R2 2.05253 -0.00020 -0.00025 -0.00035 -0.00060 2.05193 R3 2.53217 -0.00009 0.00048 -0.00056 -0.00007 2.53210 R4 2.05987 -0.00022 -0.00021 -0.00043 -0.00064 2.05923 R5 2.78010 -0.00001 0.00212 -0.00156 0.00057 2.78067 R6 2.05987 -0.00022 -0.00021 -0.00043 -0.00064 2.05923 R7 2.53217 -0.00009 0.00048 -0.00056 -0.00007 2.53210 R8 2.05253 -0.00020 -0.00025 -0.00035 -0.00060 2.05193 R9 2.05470 -0.00005 -0.00022 0.00005 -0.00017 2.05453 A1 2.03131 -0.00010 -0.00008 -0.00097 -0.00105 2.03026 A2 2.13989 -0.00023 -0.00047 -0.00108 -0.00155 2.13834 A3 2.11199 0.00033 0.00055 0.00205 0.00260 2.11459 A4 2.05712 0.00014 -0.00036 0.00025 -0.00011 2.05702 A5 2.22490 -0.00070 -0.00063 -0.00252 -0.00315 2.22175 A6 2.00116 0.00056 0.00099 0.00227 0.00326 2.00442 A7 2.00116 0.00056 0.00099 0.00227 0.00326 2.00442 A8 2.22490 -0.00070 -0.00063 -0.00252 -0.00315 2.22175 A9 2.05712 0.00014 -0.00036 0.00025 -0.00011 2.05702 A10 2.11199 0.00033 0.00055 0.00205 0.00260 2.11459 A11 2.13989 -0.00023 -0.00047 -0.00108 -0.00155 2.13834 A12 2.03131 -0.00010 -0.00008 -0.00097 -0.00105 2.03026 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.015123 0.001800 NO RMS Displacement 0.005548 0.001200 NO Predicted change in Energy=-5.554276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940161 1.102514 -1.185863 2 1 0 -2.563940 1.102514 -2.205907 3 1 0 -4.019890 1.102514 -1.070859 4 6 0 -2.129359 1.102514 -0.119089 5 1 0 -2.588246 1.102514 0.869277 6 6 0 -0.657892 1.102514 -0.117542 7 1 0 -0.201084 1.102514 0.871786 8 6 0 0.155150 1.102514 -1.182610 9 1 0 1.234635 1.102514 -1.065337 10 1 0 -0.218926 1.102514 -2.203442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087213 0.000000 3 H 1.085836 1.846111 0.000000 4 C 1.339928 2.131589 2.116595 0.000000 5 H 2.085052 3.075280 2.411168 1.089699 0.000000 6 C 2.519933 2.827416 3.494544 1.471467 2.167966 7 H 3.425852 3.880113 4.284524 2.167966 2.387163 8 C 3.095313 2.905269 4.176536 2.519933 3.425852 9 H 4.176536 3.966116 5.254528 3.494544 4.284524 10 H 2.905269 2.345015 3.966116 2.827416 3.880113 6 7 8 9 10 6 C 0.000000 7 H 1.089699 0.000000 8 C 1.339928 2.085052 0.000000 9 H 2.116595 2.411168 1.085836 0.000000 10 H 2.131589 3.075280 1.087213 1.846111 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547657 -0.503067 2 1 0 0.000000 1.172508 -1.523505 3 1 0 0.000000 2.627264 -0.386928 4 6 0 0.000000 0.735734 0.562855 5 1 0 0.000000 1.193582 1.551702 6 6 0 0.000000 -0.735734 0.562855 7 1 0 0.000000 -1.193582 1.551702 8 6 0 0.000000 -1.547657 -0.503067 9 1 0 0.000000 -2.627264 -0.386928 10 1 0 0.000000 -1.172508 -1.523505 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5043409 5.6132780 4.4513438 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 104.4397868345 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) 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=4459512. SCF Done: E(RB3LYP) = -155.985949555 A.U. after 8 cycles Convg = 0.1045D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068308 0.000000000 -0.000004825 2 1 -0.000000808 0.000000000 -0.000018810 3 1 -0.000005272 0.000000000 -0.000004488 4 6 -0.000005105 0.000000000 0.000044491 5 1 0.000021890 0.000000000 -0.000016284 6 6 0.000005012 0.000000000 0.000044501 7 1 -0.000021856 0.000000000 -0.000016330 8 6 -0.000068298 0.000000000 -0.000004969 9 1 0.000005281 0.000000000 -0.000004477 10 1 0.000000848 0.000000000 -0.000018808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068308 RMS 0.000022864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000100353 RMS 0.000034672 Search for a local minimum. Step number 5 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. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.04D-06 DEPred=-5.55D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 7.98D-03 DXNew= 8.4853D-01 2.3926D-02 Trust test= 1.09D+00 RLast= 7.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13615 0.16000 0.16000 Eigenvalues --- 0.16000 0.16134 0.16195 0.20985 0.22000 Eigenvalues --- 0.36466 0.36834 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.37900 0.53930 0.58040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.57896969D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08121 -0.08121 Iteration 1 RMS(Cart)= 0.00062985 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05453 0.00002 -0.00001 0.00005 0.00004 2.05457 R2 2.05193 0.00000 -0.00005 0.00006 0.00001 2.05194 R3 2.53210 -0.00002 -0.00001 0.00001 0.00000 2.53210 R4 2.05923 -0.00002 -0.00005 -0.00002 -0.00007 2.05916 R5 2.78067 -0.00008 0.00005 -0.00016 -0.00012 2.78055 R6 2.05923 -0.00002 -0.00005 -0.00002 -0.00007 2.05916 R7 2.53210 -0.00002 -0.00001 0.00001 0.00000 2.53210 R8 2.05193 0.00000 -0.00005 0.00006 0.00001 2.05194 R9 2.05453 0.00002 -0.00001 0.00005 0.00004 2.05457 A1 2.03026 -0.00001 -0.00009 -0.00003 -0.00012 2.03014 A2 2.13834 0.00001 -0.00013 0.00016 0.00003 2.13837 A3 2.11459 0.00000 0.00021 -0.00013 0.00008 2.11467 A4 2.05702 0.00006 -0.00001 0.00025 0.00024 2.05726 A5 2.22175 -0.00010 -0.00026 -0.00018 -0.00044 2.22131 A6 2.00442 0.00004 0.00026 -0.00007 0.00020 2.00462 A7 2.00442 0.00004 0.00026 -0.00007 0.00020 2.00462 A8 2.22175 -0.00010 -0.00026 -0.00018 -0.00044 2.22131 A9 2.05702 0.00006 -0.00001 0.00025 0.00024 2.05726 A10 2.11459 0.00000 0.00021 -0.00013 0.00008 2.11467 A11 2.13834 0.00001 -0.00013 0.00016 0.00003 2.13837 A12 2.03026 -0.00001 -0.00009 -0.00003 -0.00012 2.03014 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001748 0.001800 YES RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-7.540901D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3399 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4715 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3399 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0858 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3252 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5179 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1569 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8584 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 127.2969 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 114.8447 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.8447 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2969 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 117.8584 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 121.1569 -DE/DX = 0.0 ! ! A11 A(6,8,10) 122.5179 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3252 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940161 1.102514 -1.185863 2 1 0 -2.563940 1.102514 -2.205907 3 1 0 -4.019890 1.102514 -1.070859 4 6 0 -2.129359 1.102514 -0.119089 5 1 0 -2.588246 1.102514 0.869277 6 6 0 -0.657892 1.102514 -0.117542 7 1 0 -0.201084 1.102514 0.871786 8 6 0 0.155150 1.102514 -1.182610 9 1 0 1.234635 1.102514 -1.065337 10 1 0 -0.218926 1.102514 -2.203442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087213 0.000000 3 H 1.085836 1.846111 0.000000 4 C 1.339928 2.131589 2.116595 0.000000 5 H 2.085052 3.075280 2.411168 1.089699 0.000000 6 C 2.519933 2.827416 3.494544 1.471467 2.167966 7 H 3.425852 3.880113 4.284524 2.167966 2.387163 8 C 3.095313 2.905269 4.176536 2.519933 3.425852 9 H 4.176536 3.966116 5.254528 3.494544 4.284524 10 H 2.905269 2.345015 3.966116 2.827416 3.880113 6 7 8 9 10 6 C 0.000000 7 H 1.089699 0.000000 8 C 1.339928 2.085052 0.000000 9 H 2.116595 2.411168 1.085836 0.000000 10 H 2.131589 3.075280 1.087213 1.846111 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547657 -0.503067 2 1 0 0.000000 1.172508 -1.523505 3 1 0 0.000000 2.627264 -0.386928 4 6 0 0.000000 0.735734 0.562855 5 1 0 0.000000 1.193582 1.551702 6 6 0 0.000000 -0.735734 0.562855 7 1 0 0.000000 -1.193582 1.551702 8 6 0 0.000000 -1.547657 -0.503067 9 1 0 0.000000 -2.627264 -0.386928 10 1 0 0.000000 -1.172508 -1.523505 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5043409 5.6132780 4.4513438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19203 -10.19172 -10.18283 -10.18283 -0.79821 Alpha occ. eigenvalues -- -0.72476 -0.61822 -0.52662 -0.48753 -0.43654 Alpha occ. eigenvalues -- -0.41622 -0.35977 -0.34785 -0.31706 -0.22736 Alpha virt. eigenvalues -- -0.03015 0.09642 0.10078 0.11477 0.15312 Alpha virt. eigenvalues -- 0.19205 0.20156 0.21006 0.30623 0.34054 Alpha virt. eigenvalues -- 0.43240 0.46725 0.52745 0.53211 0.58677 Alpha virt. eigenvalues -- 0.59537 0.62698 0.64105 0.67721 0.68958 Alpha virt. eigenvalues -- 0.69328 0.83378 0.86038 0.88103 0.89352 Alpha virt. eigenvalues -- 0.93003 0.95607 0.98675 1.05491 1.07759 Alpha virt. eigenvalues -- 1.18334 1.23866 1.34032 1.45814 1.48271 Alpha virt. eigenvalues -- 1.52122 1.65583 1.75243 1.77700 1.87976 Alpha virt. eigenvalues -- 1.96076 2.00778 2.10512 2.16291 2.21991 Alpha virt. eigenvalues -- 2.25181 2.27866 2.54153 2.55011 2.55363 Alpha virt. eigenvalues -- 2.62099 2.86552 3.07924 4.06605 4.14858 Alpha virt. eigenvalues -- 4.20075 4.48279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057203 0.364848 0.364742 0.653683 -0.057746 -0.038776 2 H 0.364848 0.566504 -0.043074 -0.030991 0.006021 -0.012428 3 H 0.364742 -0.043074 0.558522 -0.020400 -0.008391 0.004446 4 C 0.653683 -0.030991 -0.020400 4.753026 0.364285 0.448125 5 H -0.057746 0.006021 -0.008391 0.364285 0.612936 -0.043419 6 C -0.038776 -0.012428 0.004446 0.448125 -0.043419 4.753026 7 H 0.006461 0.000017 -0.000167 -0.043419 -0.006893 0.364285 8 C -0.021229 0.005182 0.000080 -0.038776 0.006461 0.653683 9 H 0.000080 -0.000102 0.000001 0.004446 -0.000167 -0.020400 10 H 0.005182 0.003266 -0.000102 -0.012428 0.000017 -0.030991 7 8 9 10 1 C 0.006461 -0.021229 0.000080 0.005182 2 H 0.000017 0.005182 -0.000102 0.003266 3 H -0.000167 0.000080 0.000001 -0.000102 4 C -0.043419 -0.038776 0.004446 -0.012428 5 H -0.006893 0.006461 -0.000167 0.000017 6 C 0.364285 0.653683 -0.020400 -0.030991 7 H 0.612936 -0.057746 -0.008391 0.006021 8 C -0.057746 5.057203 0.364742 0.364848 9 H -0.008391 0.364742 0.558522 -0.043074 10 H 0.006021 0.364848 -0.043074 0.566504 Mulliken atomic charges: 1 1 C -0.334448 2 H 0.140756 3 H 0.144344 4 C -0.077550 5 H 0.126896 6 C -0.077550 7 H 0.126896 8 C -0.334448 9 H 0.144344 10 H 0.140756 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049347 4 C 0.049347 6 C 0.049347 8 C -0.049347 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 308.7421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9025 YY= -22.7327 ZZ= -22.4624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5366 YY= 1.6332 ZZ= 1.9034 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2899 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1161 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9122 YYYY= -264.3450 ZZZZ= -95.1991 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1562 XXZZ= -22.9959 YYZZ= -64.1398 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044397868345D+02 E-N=-5.693292044795D+02 KE= 1.543937753015D+02 Symmetry A1 KE= 7.614312070291D+01 Symmetry A2 KE= 2.260546439763D+00 Symmetry B1 KE= 1.970370777559D+00 Symmetry B2 KE= 7.401973738128D+01 1|1|UNPC-CHWS-132|FOpt|RB3LYP|6-31G(d)|C4H6|XL3209|21-Mar-2012|0||# op t b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-2.9401 613302,1.10251353,-1.1858627577|H,-2.5639401044,1.10251353,-2.20590661 26|H,-4.0198901314,1.10251353,-1.0708587109|C,-2.1293588855,1.10251353 ,-0.1190886259|H,-2.5882456934,1.10251353,0.8692768933|C,-0.6578923956 ,1.10251353,-0.1175422988|H,-0.2010838958,1.10251353,0.8717855014|C,0. 1551503478,1.10251353,-1.1826099727|H,1.2346350548,1.10251353,-1.06533 68629|H,-0.2189261727,1.10251353,-2.2034422966||Version=IA32W-G09RevB. 01|State=1-A1|HF=-155.9859496|RMSD=1.045e-009|RMSF=2.286e-005|Dipole=- 0.0000352,0.,0.0335012|Quadrupole=1.2142179,-2.629371,1.4151531,0.,-0. 0002112,0.|PG=C02V [SGV(C4H6)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 19:17:05 2012.