Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Diels-Alder/Gau-470.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/Diels-Alder/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 494. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 23-Oct-2013 ****************************************** %chk=OJA_Butadiene_Opt_Freq.chk ------------------------------------------- # opt freq 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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- Butadiene Optimization & Frequency ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.20976 0.08137 0. H -2.6766 -0.84633 0. H -4.27976 0.08137 0. C -2.53449 1.25635 0. H -3.06765 2.18406 0. C -0.99449 1.25635 0. C -0.22713 -0.07885 0. H 0.84287 -0.07885 0. H -0.45582 2.18087 0. H -0.7603 -1.00655 0. 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) 1.54 estimate D2E/DX2 ! ! R7 R(6,9) 1.07 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(6,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.8865 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) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 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 -3.209765 0.081374 0.000000 2 1 0 -2.676601 -0.846331 0.000000 3 1 0 -4.279765 0.081374 0.000000 4 6 0 -2.534490 1.256352 0.000000 5 1 0 -3.067654 2.184057 0.000000 6 6 0 -0.994490 1.256352 0.000000 7 6 0 -0.227133 -0.078850 0.000000 8 1 0 0.842867 -0.078850 0.000000 9 1 0 -0.455824 2.180872 0.000000 10 1 0 -0.760297 -1.006555 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 C 2.986932 2.566889 4.055798 2.665832 3.631708 8 H 4.055798 3.602177 5.125137 3.631708 4.518066 9 H 3.462958 3.754438 4.362386 2.274993 2.611832 10 H 2.680202 1.922991 3.683781 2.875501 3.937499 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.271265 1.070000 0.000000 9 H 1.070000 2.271265 2.606327 0.000000 10 H 2.274993 1.070000 1.852234 3.201936 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606334 -1.431369 0.000000 2 1 0 0.440099 -1.654705 0.000000 3 1 0 -1.321390 -2.227356 0.000000 4 6 0 -1.029145 -0.143814 0.000000 5 1 0 -2.075578 0.079521 0.000000 6 6 0 0.000000 1.001812 0.000000 7 6 0 1.506081 0.680376 0.000000 8 1 0 2.221136 1.476363 0.000000 9 1 0 -0.327785 2.020368 0.000000 10 1 0 1.839912 -0.336215 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2700638 5.8445309 4.3667399 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.7927536083 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.03D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.946505557 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.21772 -10.20027 -10.19930 -10.18112 -0.78106 Alpha occ. eigenvalues -- -0.69893 -0.61986 -0.53759 -0.48519 -0.42701 Alpha occ. eigenvalues -- -0.40397 -0.37148 -0.35286 -0.30043 -0.21020 Alpha virt. eigenvalues -- -0.04775 0.06574 0.11147 0.11752 0.16117 Alpha virt. eigenvalues -- 0.17105 0.20277 0.21626 0.25013 0.32234 Alpha virt. eigenvalues -- 0.40240 0.48945 0.53483 0.53625 0.55535 Alpha virt. eigenvalues -- 0.60553 0.60704 0.62746 0.62850 0.67461 Alpha virt. eigenvalues -- 0.67853 0.84648 0.87115 0.88903 0.90895 Alpha virt. eigenvalues -- 0.92503 0.95520 1.00470 1.03552 1.04922 Alpha virt. eigenvalues -- 1.14122 1.21153 1.35566 1.45032 1.46456 Alpha virt. eigenvalues -- 1.50129 1.66288 1.72068 1.76107 1.80422 Alpha virt. eigenvalues -- 1.92296 2.01962 2.10658 2.11197 2.16540 Alpha virt. eigenvalues -- 2.18777 2.20453 2.41353 2.43556 2.52273 Alpha virt. eigenvalues -- 2.56992 2.78674 2.88267 4.00081 4.13515 Alpha virt. eigenvalues -- 4.21118 4.42884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031107 0.367322 0.368093 0.655646 -0.053286 -0.038019 2 H 0.367322 0.560757 -0.040033 -0.031519 0.005973 -0.015163 3 H 0.368093 -0.040033 0.557187 -0.027367 -0.006777 0.004431 4 C 0.655646 -0.031519 -0.027367 4.779649 0.367053 0.420140 5 H -0.053286 0.005973 -0.006777 0.367053 0.591718 -0.042005 6 C -0.038019 -0.015163 0.004431 0.420140 -0.042005 4.911004 7 C -0.021294 0.004769 0.000253 -0.030453 0.003542 0.581038 8 H 0.000299 -0.000064 -0.000004 0.002564 -0.000071 -0.024353 9 H 0.004566 0.000081 -0.000150 -0.040422 -0.002926 0.358176 10 H 0.002092 0.004356 -0.000038 -0.008886 -0.000060 -0.027958 7 8 9 10 1 C -0.021294 0.000299 0.004566 0.002092 2 H 0.004769 -0.000064 0.000081 0.004356 3 H 0.000253 -0.000004 -0.000150 -0.000038 4 C -0.030453 0.002564 -0.040422 -0.008886 5 H 0.003542 -0.000071 -0.002926 -0.000060 6 C 0.581038 -0.024353 0.358176 -0.027958 7 C 5.112541 0.368485 -0.041431 0.365428 8 H 0.368485 0.541375 -0.002554 -0.039646 9 H -0.041431 -0.002554 0.578916 0.003591 10 H 0.365428 -0.039646 0.003591 0.548909 Mulliken charges: 1 1 C -0.316525 2 H 0.143519 3 H 0.144405 4 C -0.086405 5 H 0.136839 6 C -0.127291 7 C -0.342877 8 H 0.153970 9 H 0.142152 10 H 0.152213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028601 4 C 0.050434 6 C 0.014861 7 C -0.036694 Electronic spatial extent (au): = 311.9972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1799 Y= 0.0008 Z= 0.0000 Tot= 0.1799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1754 YY= -22.5643 ZZ= -28.4012 XY= -0.3302 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2049 YY= 1.8160 ZZ= -4.0209 XY= -0.3302 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6262 YYY= 0.7212 ZZZ= 0.0000 XYY= -0.4495 XXY= 0.1156 XXZ= 0.0000 XZZ= -0.5523 YZZ= -0.3403 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.0829 YYYY= -182.3511 ZZZZ= -29.9868 XXXY= -35.5254 XXXZ= 0.0000 YYYX= -36.1618 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.7428 XXZZ= -42.4909 YYZZ= -41.0998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9513 N-N= 1.017927536083D+02 E-N=-5.636498264121D+02 KE= 1.539868400947D+02 Symmetry A' KE= 1.498281429345D+02 Symmetry A" KE= 4.158697160204D+00 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 0.006679317 0.032170562 0.000000000 2 1 -0.001676294 -0.010366429 0.000000000 3 1 -0.011327237 -0.003982869 0.000000000 4 6 0.042812629 -0.033988436 0.000000000 5 1 -0.002481127 0.012318150 0.000000000 6 6 0.014950244 -0.125727609 0.000000000 7 6 -0.063282214 0.127964228 0.000000000 8 1 0.009629433 0.000863355 0.000000000 9 1 0.006501841 0.008334213 0.000000000 10 1 -0.001806592 -0.007585165 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.127964228 RMS 0.037038923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132742035 RMS 0.025933191 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 0.00237 0.00237 0.00237 0.01463 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 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 RFO step: Lambda=-6.47796116D-02 EMin= 2.36824041D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.09976002 RMS(Int)= 0.01187715 Iteration 2 RMS(Cart)= 0.01704841 RMS(Int)= 0.00004976 Iteration 3 RMS(Cart)= 0.00007279 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.18D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00815 0.00000 0.01280 0.01280 2.03481 R2 2.02201 0.01133 0.00000 0.01780 0.01780 2.03981 R3 2.56096 -0.01231 0.00000 -0.01400 -0.01400 2.54696 R4 2.02201 0.01192 0.00000 0.01872 0.01872 2.04073 R5 2.91018 -0.03401 0.00000 -0.06673 -0.06673 2.84345 R6 2.91018 -0.13274 0.00000 -0.26046 -0.26046 2.64972 R7 2.02201 0.01047 0.00000 0.01645 0.01645 2.03846 R8 2.02201 0.00963 0.00000 0.01513 0.01513 2.03713 R9 2.02201 0.00748 0.00000 0.01176 0.01176 2.03376 A1 2.09241 -0.00714 0.00000 -0.02182 -0.02182 2.07060 A2 2.09836 0.00625 0.00000 0.01909 0.01909 2.11744 A3 2.09241 0.00089 0.00000 0.00273 0.00273 2.09514 A4 2.09836 -0.01137 0.00000 -0.02481 -0.02481 2.07355 A5 2.09241 0.03081 0.00000 0.07430 0.07430 2.16671 A6 2.09241 -0.01944 0.00000 -0.04949 -0.04949 2.04293 A7 2.09241 0.02705 0.00000 0.06523 0.06523 2.15764 A8 2.09836 -0.01208 0.00000 -0.02820 -0.02820 2.07016 A9 2.09241 -0.01497 0.00000 -0.03703 -0.03703 2.05538 A10 2.09241 -0.00264 0.00000 -0.00807 -0.00807 2.08435 A11 2.09836 0.00355 0.00000 0.01086 0.01086 2.10922 A12 2.09241 -0.00091 0.00000 -0.00279 -0.00279 2.08962 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.132742 0.000450 NO RMS Force 0.025933 0.000300 NO Maximum Displacement 0.268289 0.001800 NO RMS Displacement 0.102682 0.001200 NO Predicted change in Energy=-3.212534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.256103 0.075867 0.000000 2 1 0 -2.818573 -0.908008 0.000000 3 1 0 -4.331950 0.163597 0.000000 4 6 0 -2.488739 1.183884 0.000000 5 1 0 -2.970420 2.150416 0.000000 6 6 0 -0.984123 1.169141 0.000000 7 6 0 -0.219163 -0.005985 0.000000 8 1 0 0.856669 0.062421 0.000000 9 1 0 -0.458314 2.111020 0.000000 10 1 0 -0.692437 -0.972557 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076773 0.000000 3 H 1.079419 1.854359 0.000000 4 C 1.347794 2.117734 2.106754 0.000000 5 H 2.094127 3.062190 2.408571 1.079908 0.000000 6 C 2.521338 2.771237 3.495579 1.504689 2.215463 7 C 3.038043 2.751469 4.116282 2.562570 3.495637 8 H 4.112794 3.801202 5.189605 3.528375 4.359625 9 H 3.459692 3.832147 4.335610 2.232086 2.512415 10 H 2.769760 2.127116 3.812729 2.806588 3.865510 6 7 8 9 10 6 C 0.000000 7 C 1.402172 0.000000 8 H 2.147870 1.078004 0.000000 9 H 1.078707 2.130470 2.434325 0.000000 10 H 2.161470 1.076221 1.863038 3.092452 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556658 -1.498020 0.000000 2 1 0 0.485926 -1.767202 0.000000 3 1 0 -1.294382 -2.285997 0.000000 4 6 0 -0.947196 -0.208048 0.000000 5 1 0 -2.003655 0.015773 0.000000 6 6 0 0.000000 0.961101 0.000000 7 6 0 1.395974 0.829411 0.000000 8 1 0 2.011413 1.714469 0.000000 9 1 0 -0.410641 1.958589 0.000000 10 1 0 1.858622 -0.142293 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7360973 5.7427557 4.4483787 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5897264759 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.40D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "OJA_Butadiene_Opt_Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999479 0.000000 0.000000 -0.032270 Ang= -3.70 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.979923205 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0113 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 0.005298244 0.018286756 0.000000000 2 1 -0.000914554 -0.006853844 0.000000000 3 1 -0.004499498 -0.002542262 0.000000000 4 6 0.019927912 -0.014324641 0.000000000 5 1 -0.000968354 0.006012107 0.000000000 6 6 0.008434406 -0.058491961 0.000000000 7 6 -0.033342534 0.060752781 0.000000000 8 1 0.004791803 -0.002663140 0.000000000 9 1 0.000391311 0.006449778 0.000000000 10 1 0.000881264 -0.006625574 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.060752781 RMS 0.017783843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058239111 RMS 0.011595940 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= -3.34D-02 DEPred=-3.21D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01479 Eigenvalues --- 0.02681 0.02681 0.15658 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16082 0.21944 0.22723 Eigenvalues --- 0.27279 0.29742 0.37030 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37380 0.53831 RFO step: Lambda=-1.17269073D-03 EMin= 2.36824041D-03 Quartic linear search produced a step of 0.50416. Iteration 1 RMS(Cart)= 0.03580890 RMS(Int)= 0.00064442 Iteration 2 RMS(Cart)= 0.00075453 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.24D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03481 0.00590 0.00645 0.01049 0.01694 2.05174 R2 2.03981 0.00428 0.00897 -0.00123 0.00774 2.04755 R3 2.54696 -0.00723 -0.00706 -0.00706 -0.01411 2.53285 R4 2.04073 0.00581 0.00944 0.00400 0.01344 2.05417 R5 2.84345 -0.01884 -0.03364 -0.02299 -0.05664 2.78681 R6 2.64972 -0.05824 -0.13131 -0.00947 -0.14078 2.50894 R7 2.03846 0.00582 0.00830 0.00640 0.01470 2.05316 R8 2.03713 0.00462 0.00763 0.00291 0.01054 2.04767 R9 2.03376 0.00556 0.00593 0.01019 0.01612 2.04988 A1 2.07060 -0.00443 -0.01100 -0.00915 -0.02015 2.05045 A2 2.11744 0.00293 0.00962 -0.00086 0.00876 2.12620 A3 2.09514 0.00151 0.00138 0.01002 0.01139 2.10654 A4 2.07355 -0.00361 -0.01251 0.00897 -0.00353 2.07001 A5 2.16671 0.01090 0.03746 -0.01998 0.01747 2.18418 A6 2.04293 -0.00729 -0.02495 0.01101 -0.01394 2.02899 A7 2.15764 0.01160 0.03289 -0.00371 0.02918 2.18682 A8 2.07016 -0.00867 -0.01422 -0.03140 -0.04562 2.02454 A9 2.05538 -0.00294 -0.01867 0.03511 0.01644 2.07183 A10 2.08435 0.00149 -0.00407 0.02584 0.02177 2.10612 A11 2.10922 0.00303 0.00547 0.01220 0.01767 2.12689 A12 2.08962 -0.00452 -0.00141 -0.03804 -0.03945 2.05018 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.058239 0.000450 NO RMS Force 0.011596 0.000300 NO Maximum Displacement 0.095174 0.001800 NO RMS Displacement 0.035943 0.001200 NO Predicted change in Energy=-7.442753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.252685 0.079118 0.000000 2 1 0 -2.848212 -0.928466 0.000000 3 1 0 -4.331013 0.185039 0.000000 4 6 0 -2.459090 1.159246 0.000000 5 1 0 -2.920057 2.143684 0.000000 6 6 0 -0.984675 1.129363 0.000000 7 6 0 -0.239669 0.030417 0.000000 8 1 0 0.841934 0.095860 0.000000 9 1 0 -0.488744 2.096058 0.000000 10 1 0 -0.680944 -0.960522 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085737 0.000000 3 H 1.083517 1.854344 0.000000 4 C 1.340325 2.123666 2.110255 0.000000 5 H 2.091190 3.072990 2.413936 1.087018 0.000000 6 C 2.499377 2.776226 3.477028 1.474718 2.185075 7 C 3.013410 2.779200 4.094265 2.489997 3.413265 8 H 4.094653 3.829676 5.173715 3.468075 4.283241 9 H 3.421611 3.835992 4.291273 2.181715 2.431779 10 H 2.773933 2.167505 3.825612 2.766806 3.827495 6 7 8 9 10 6 C 0.000000 7 C 1.327673 0.000000 8 H 2.098720 1.083580 0.000000 9 H 1.086484 2.080604 2.402393 0.000000 10 H 2.111840 1.084750 1.853402 3.062616 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338549 -0.866407 0.000000 2 1 0 1.862808 0.084370 0.000000 3 1 0 1.938876 -1.768413 0.000000 4 6 0 0.000000 -0.935387 0.000000 5 1 0 -0.470589 -1.915262 0.000000 6 6 0 -0.909843 0.225207 0.000000 7 6 0 -0.530322 1.497481 0.000000 8 1 0 -1.265415 2.293587 0.000000 9 1 0 -1.972201 -0.002486 0.000000 10 1 0 0.516222 1.782836 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9463728 5.8514097 4.5737295 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.1333268793 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.82D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "OJA_Butadiene_Opt_Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.778507 0.000000 0.000000 -0.627635 Ang= -77.75 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985238244 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0099 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 -0.000286365 0.004889594 0.000000000 2 1 -0.001924014 -0.001061505 0.000000000 3 1 -0.001678524 -0.001544476 0.000000000 4 6 0.002063983 -0.003747590 0.000000000 5 1 -0.000127009 0.001398736 0.000000000 6 6 -0.010932219 0.008565524 0.000000000 7 6 0.008949651 -0.006489812 0.000000000 8 1 0.001740966 -0.001958565 0.000000000 9 1 0.000400412 0.001957376 0.000000000 10 1 0.001793119 -0.002009282 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010932219 RMS 0.003594001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015664463 RMS 0.003904647 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= -5.32D-03 DEPred=-7.44D-03 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4853D-01 5.2829D-01 Trust test= 7.14D-01 RLast= 1.76D-01 DXMaxT set to 5.28D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01485 Eigenvalues --- 0.02681 0.02681 0.14844 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16088 0.21290 0.22176 Eigenvalues --- 0.28409 0.36546 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37293 0.53423 0.54852 RFO step: Lambda=-1.56051359D-03 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.09086. Iteration 1 RMS(Cart)= 0.06200993 RMS(Int)= 0.00094459 Iteration 2 RMS(Cart)= 0.00137047 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.60D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05174 0.00027 -0.00154 0.00405 0.00252 2.05426 R2 2.04755 0.00152 -0.00070 0.00586 0.00515 2.05270 R3 2.53285 0.00046 0.00128 -0.00208 -0.00079 2.53205 R4 2.05417 0.00132 -0.00122 0.00635 0.00513 2.05929 R5 2.78681 0.00195 0.00515 -0.00709 -0.00195 2.78487 R6 2.50894 0.01566 0.01279 0.01136 0.02415 2.53309 R7 2.05316 0.00192 -0.00134 0.00791 0.00657 2.05973 R8 2.04767 0.00162 -0.00096 0.00642 0.00546 2.05313 R9 2.04988 0.00111 -0.00146 0.00592 0.00445 2.05433 A1 2.05045 -0.00265 0.00183 -0.02032 -0.01849 2.03196 A2 2.12620 0.00183 -0.00080 0.01336 0.01256 2.13876 A3 2.10654 0.00083 -0.00104 0.00697 0.00593 2.11247 A4 2.07001 -0.00380 0.00032 -0.01683 -0.01651 2.05350 A5 2.18418 0.00858 -0.00159 0.04302 0.04144 2.22562 A6 2.02899 -0.00478 0.00127 -0.02619 -0.02493 2.00406 A7 2.18682 0.00836 -0.00265 0.04360 0.04095 2.22777 A8 2.02454 -0.00473 0.00415 -0.03029 -0.02615 1.99839 A9 2.07183 -0.00363 -0.00149 -0.01331 -0.01480 2.05703 A10 2.10612 0.00114 -0.00198 0.00983 0.00785 2.11397 A11 2.12689 0.00195 -0.00161 0.01505 0.01345 2.14034 A12 2.05018 -0.00309 0.00358 -0.02488 -0.02130 2.02888 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.015664 0.000450 NO RMS Force 0.003905 0.000300 NO Maximum Displacement 0.197734 0.001800 NO RMS Displacement 0.062722 0.001200 NO Predicted change in Energy=-8.242494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297926 0.088771 0.000000 2 1 0 -2.946600 -0.939960 0.000000 3 1 0 -4.374710 0.231811 0.000000 4 6 0 -2.461946 1.135902 0.000000 5 1 0 -2.900671 2.133416 0.000000 6 6 0 -0.988522 1.108035 0.000000 7 6 0 -0.190097 0.031312 0.000000 8 1 0 0.891485 0.134248 0.000000 9 1 0 -0.517859 2.091137 0.000000 10 1 0 -0.576308 -0.984877 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087068 0.000000 3 H 1.086244 1.847307 0.000000 4 C 1.339905 2.131688 2.115668 0.000000 5 H 2.082879 3.073719 2.406012 1.089731 0.000000 6 C 2.524331 2.833435 3.497719 1.473688 2.169729 7 C 3.108360 2.922615 4.189414 2.526147 3.430168 8 H 4.189658 3.985577 5.267099 3.499830 4.286855 9 H 3.426112 3.884113 4.281635 2.166090 2.383187 10 H 2.925735 2.370718 3.988507 2.837840 3.889270 6 7 8 9 10 6 C 0.000000 7 C 1.340453 0.000000 8 H 2.117236 1.086470 0.000000 9 H 1.089960 2.085740 2.411569 0.000000 10 H 2.133120 1.087105 1.845768 3.076570 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541217 -1.540410 0.000000 2 1 0 0.496452 -1.864384 0.000000 3 1 0 -1.292528 -2.324921 0.000000 4 6 0 -0.892594 -0.247398 0.000000 5 1 0 -1.956683 -0.012392 0.000000 6 6 0 0.000000 0.925219 0.000000 7 6 0 1.340426 0.933719 0.000000 8 1 0 1.896064 1.867359 0.000000 9 1 0 -0.515436 1.885605 0.000000 10 1 0 1.932435 0.021950 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6075455 5.5734696 4.4306291 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3220366269 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.11D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "OJA_Butadiene_Opt_Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.790867 0.000000 0.000000 0.611989 Ang= 75.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985937550 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0104 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 0.000248532 0.000080524 0.000000000 2 1 -0.000008887 -0.000208093 0.000000000 3 1 0.000253302 -0.000225910 0.000000000 4 6 0.001022995 -0.000266749 0.000000000 5 1 0.000356636 0.000117680 0.000000000 6 6 -0.000986282 0.000359363 0.000000000 7 6 -0.000379126 0.000418030 0.000000000 8 1 -0.000429396 0.000054955 0.000000000 9 1 0.000212271 -0.000266126 0.000000000 10 1 -0.000290046 -0.000063674 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022995 RMS 0.000331531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001881759 RMS 0.000553796 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= -6.99D-04 DEPred=-8.24D-04 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 8.8848D-01 2.5386D-01 Trust test= 8.48D-01 RLast= 8.46D-02 DXMaxT set to 5.28D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01489 Eigenvalues --- 0.02681 0.02681 0.14225 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16050 0.22004 0.22298 Eigenvalues --- 0.29199 0.36457 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37440 0.53591 0.57014 RFO step: Lambda=-1.52528042D-05 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.10895. Iteration 1 RMS(Cart)= 0.00877318 RMS(Int)= 0.00001651 Iteration 2 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05426 0.00020 -0.00027 0.00058 0.00031 2.05457 R2 2.05270 -0.00028 -0.00056 -0.00019 -0.00075 2.05195 R3 2.53205 -0.00002 0.00009 0.00003 0.00011 2.53217 R4 2.05929 -0.00004 -0.00056 0.00034 -0.00022 2.05907 R5 2.78487 -0.00188 0.00021 -0.00529 -0.00508 2.77979 R6 2.53309 -0.00099 -0.00263 0.00198 -0.00066 2.53243 R7 2.05973 -0.00015 -0.00072 0.00024 -0.00047 2.05925 R8 2.05313 -0.00042 -0.00059 -0.00050 -0.00109 2.05204 R9 2.05433 0.00016 -0.00048 0.00071 0.00023 2.05456 A1 2.03196 -0.00019 0.00201 -0.00268 -0.00067 2.03129 A2 2.13876 -0.00004 -0.00137 0.00094 -0.00043 2.13834 A3 2.11247 0.00023 -0.00065 0.00174 0.00109 2.11356 A4 2.05350 0.00087 0.00180 0.00230 0.00410 2.05760 A5 2.22562 -0.00098 -0.00451 0.00025 -0.00427 2.22135 A6 2.00406 0.00011 0.00272 -0.00255 0.00017 2.00423 A7 2.22777 -0.00144 -0.00446 -0.00176 -0.00622 2.22154 A8 1.99839 0.00103 0.00285 0.00232 0.00517 2.00356 A9 2.05703 0.00041 0.00161 -0.00056 0.00105 2.05808 A10 2.11397 0.00002 -0.00085 0.00076 -0.00010 2.11387 A11 2.14034 -0.00026 -0.00147 -0.00027 -0.00174 2.13860 A12 2.02888 0.00024 0.00232 -0.00049 0.00183 2.03071 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.001882 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.027589 0.001800 NO RMS Displacement 0.008780 0.001200 NO Predicted change in Energy=-1.633538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291200 0.087486 0.000000 2 1 0 -2.934192 -0.939458 0.000000 3 1 0 -4.368450 0.223855 0.000000 4 6 0 -2.460485 1.138875 0.000000 5 1 0 -2.900118 2.135862 0.000000 6 6 0 -0.989728 1.112215 0.000000 7 6 0 -0.197374 0.031446 0.000000 8 1 0 0.884168 0.128554 0.000000 9 1 0 -0.514866 2.093018 0.000000 10 1 0 -0.590907 -0.982060 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087230 0.000000 3 H 1.085847 1.846725 0.000000 4 C 1.339965 2.131634 2.116032 0.000000 5 H 2.085375 3.075508 2.410761 1.089614 0.000000 6 C 2.519295 2.826712 3.493558 1.470999 2.167359 7 C 3.094334 2.903933 4.175511 2.519538 3.425404 8 H 4.175570 3.964911 5.253482 3.493916 4.283702 9 H 3.424936 3.879310 4.282975 2.166985 2.385636 10 H 2.904395 2.343672 3.965358 2.827311 3.879934 6 7 8 9 10 6 C 0.000000 7 C 1.340107 0.000000 8 H 2.116382 1.085892 0.000000 9 H 1.089710 2.085876 2.411724 0.000000 10 H 2.131911 1.087227 1.846431 3.076018 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540758 -1.534405 0.000000 2 1 0 0.497702 -1.856382 0.000000 3 1 0 -1.289723 -2.320608 0.000000 4 6 0 -0.894148 -0.241880 0.000000 5 1 0 -1.957520 -0.004185 0.000000 6 6 0 0.000000 0.926169 0.000000 7 6 0 1.340102 0.922680 0.000000 8 1 0 1.903679 1.850874 0.000000 9 1 0 -0.507722 1.890372 0.000000 10 1 0 1.922405 0.004537 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4945458 5.6168355 4.4531603 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4496844268 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.07D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "OJA_Butadiene_Opt_Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001673 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985955714 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000017912 0.000260944 0.000000000 2 1 -0.000071145 -0.000044828 0.000000000 3 1 -0.000011440 -0.000122838 0.000000000 4 6 -0.000134600 -0.000136520 0.000000000 5 1 -0.000055733 0.000011039 0.000000000 6 6 0.000217881 -0.000097827 0.000000000 7 6 -0.000036975 0.000296045 0.000000000 8 1 -0.000023458 -0.000072773 0.000000000 9 1 0.000108883 -0.000090874 0.000000000 10 1 -0.000011326 -0.000002367 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296045 RMS 0.000100471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254380 RMS 0.000081073 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.82D-05 DEPred=-1.63D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.8848D-01 3.5271D-02 Trust test= 1.11D+00 RLast= 1.18D-02 DXMaxT set to 5.28D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01491 Eigenvalues --- 0.02681 0.02681 0.13849 0.15022 0.16000 Eigenvalues --- 0.16003 0.16023 0.16288 0.20989 0.22030 Eigenvalues --- 0.33287 0.36429 0.37173 0.37228 0.37230 Eigenvalues --- 0.37237 0.37522 0.53412 0.55258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.34795970D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98507 0.01493 Iteration 1 RMS(Cart)= 0.00062141 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.06D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05457 0.00002 0.00000 0.00008 0.00007 2.05464 R2 2.05195 -0.00001 0.00001 -0.00006 -0.00004 2.05191 R3 2.53217 -0.00002 0.00000 -0.00003 -0.00003 2.53214 R4 2.05907 0.00003 0.00000 0.00007 0.00007 2.05914 R5 2.77979 0.00025 0.00008 0.00070 0.00077 2.78056 R6 2.53243 -0.00023 0.00001 -0.00053 -0.00052 2.53191 R7 2.05925 -0.00003 0.00001 -0.00011 -0.00010 2.05915 R8 2.05204 -0.00003 0.00002 -0.00012 -0.00011 2.05193 R9 2.05456 0.00000 0.00000 0.00001 0.00001 2.05457 A1 2.03129 -0.00014 0.00001 -0.00094 -0.00093 2.03036 A2 2.13834 0.00002 0.00001 0.00009 0.00009 2.13843 A3 2.11356 0.00013 -0.00002 0.00085 0.00083 2.11439 A4 2.05760 -0.00008 -0.00006 -0.00025 -0.00032 2.05728 A5 2.22135 0.00004 0.00006 -0.00001 0.00006 2.22141 A6 2.00423 0.00004 0.00000 0.00026 0.00026 2.00449 A7 2.22154 -0.00003 0.00009 -0.00038 -0.00029 2.22126 A8 2.00356 0.00015 -0.00008 0.00108 0.00100 2.00456 A9 2.05808 -0.00012 -0.00002 -0.00070 -0.00072 2.05736 A10 2.11387 0.00009 0.00000 0.00057 0.00057 2.11444 A11 2.13860 -0.00005 0.00003 -0.00036 -0.00034 2.13826 A12 2.03071 -0.00004 -0.00003 -0.00020 -0.00023 2.03048 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000254 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.002175 0.001800 NO RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-4.615467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291236 0.087576 0.000000 2 1 0 -2.934250 -0.939417 0.000000 3 1 0 -4.368584 0.222981 0.000000 4 6 0 -2.460593 1.139001 0.000000 5 1 0 -2.900614 2.135857 0.000000 6 6 0 -0.989422 1.112502 0.000000 7 6 0 -0.197415 0.031822 0.000000 8 1 0 0.884142 0.128126 0.000000 9 1 0 -0.513715 2.092837 0.000000 10 1 0 -0.591465 -0.981490 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087269 0.000000 3 H 1.085823 1.846208 0.000000 4 C 1.339949 2.131706 2.116488 0.000000 5 H 2.085196 3.075458 2.411231 1.089652 0.000000 6 C 2.519687 2.827141 3.494279 1.471409 2.167927 7 C 3.094323 2.904060 4.175547 2.519488 3.425529 8 H 4.175575 3.964815 5.253582 3.494155 4.284315 9 H 3.425741 3.879891 4.284434 2.167980 2.387286 10 H 2.903733 2.343162 3.964514 2.826679 3.879435 6 7 8 9 10 6 C 0.000000 7 C 1.339831 0.000000 8 H 2.116421 1.085836 0.000000 9 H 1.089658 2.085145 2.411243 0.000000 10 H 2.131472 1.087233 1.846256 3.075310 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339944 -0.922820 0.000000 2 1 0 1.922068 -0.004514 0.000000 3 1 0 1.904013 -1.850633 0.000000 4 6 0 0.000000 -0.926373 0.000000 5 1 0 -0.506881 -1.890953 0.000000 6 6 0 -0.894298 0.242077 0.000000 7 6 0 -0.540711 1.534409 0.000000 8 1 0 -1.288833 2.321399 0.000000 9 1 0 -1.957812 0.004815 0.000000 10 1 0 0.497834 1.856122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4959998 5.6162025 4.4528249 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4476035860 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.07D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "OJA_Butadiene_Opt_Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.794103 0.000000 0.000000 -0.607783 Ang= -74.86 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.985956137 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.000062178 0.000034541 0.000000000 2 1 0.000004024 0.000008095 0.000000000 3 1 -0.000019488 -0.000020530 0.000000000 4 6 -0.000012891 -0.000025525 0.000000000 5 1 -0.000003861 0.000000944 0.000000000 6 6 -0.000085653 0.000039275 0.000000000 7 6 0.000018883 0.000036480 0.000000000 8 1 0.000007373 -0.000027919 0.000000000 9 1 -0.000005807 0.000007334 0.000000000 10 1 0.000035243 -0.000052694 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085653 RMS 0.000027253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082795 RMS 0.000025399 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.24D-07 DEPred=-4.62D-07 R= 9.18D-01 Trust test= 9.18D-01 RLast= 2.17D-03 DXMaxT set to 5.28D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01491 Eigenvalues --- 0.02681 0.02681 0.12252 0.14624 0.16000 Eigenvalues --- 0.16009 0.16110 0.16760 0.20840 0.22453 Eigenvalues --- 0.34745 0.36324 0.37100 0.37228 0.37233 Eigenvalues --- 0.37467 0.38136 0.53818 0.59525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.60615724D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94732 0.04990 0.00278 Iteration 1 RMS(Cart)= 0.00014068 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.74D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05464 -0.00001 0.00000 -0.00001 -0.00002 2.05462 R2 2.05191 0.00002 0.00000 0.00005 0.00005 2.05196 R3 2.53214 -0.00006 0.00000 -0.00011 -0.00011 2.53203 R4 2.05914 0.00000 0.00000 0.00003 0.00003 2.05917 R5 2.78056 -0.00003 -0.00003 -0.00006 -0.00009 2.78047 R6 2.53191 0.00008 0.00003 0.00006 0.00009 2.53200 R7 2.05915 0.00000 0.00001 0.00000 0.00001 2.05916 R8 2.05193 0.00000 0.00001 0.00000 0.00001 2.05194 R9 2.05457 0.00004 0.00000 0.00012 0.00012 2.05469 A1 2.03036 -0.00001 0.00005 -0.00017 -0.00012 2.03024 A2 2.13843 -0.00001 0.00000 -0.00006 -0.00006 2.13837 A3 2.11439 0.00002 -0.00005 0.00023 0.00018 2.11458 A4 2.05728 0.00002 0.00001 0.00005 0.00005 2.05734 A5 2.22141 -0.00003 0.00001 -0.00009 -0.00008 2.22133 A6 2.00449 0.00001 -0.00001 0.00004 0.00003 2.00452 A7 2.22126 0.00002 0.00003 0.00007 0.00010 2.22136 A8 2.00456 -0.00001 -0.00007 0.00007 0.00000 2.00457 A9 2.05736 -0.00001 0.00003 -0.00014 -0.00010 2.05726 A10 2.11444 0.00002 -0.00003 0.00018 0.00015 2.11460 A11 2.13826 0.00004 0.00002 0.00020 0.00022 2.13848 A12 2.03048 -0.00006 0.00001 -0.00038 -0.00037 2.03011 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000083 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-3.428045D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3399 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3398 -DE/DX = 0.0001 ! ! R7 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0858 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3312 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.523 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1458 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8736 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2775 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8489 -DE/DX = 0.0 ! ! A7 A(4,6,7) 127.2687 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.8531 -DE/DX = 0.0 ! ! A9 A(7,6,9) 117.8782 -DE/DX = 0.0 ! ! A10 A(6,7,8) 121.1485 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.5134 -DE/DX = 0.0 ! ! A12 A(8,7,10) 116.3381 -DE/DX = -0.0001 ! ! 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) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291236 0.087576 0.000000 2 1 0 -2.934250 -0.939417 0.000000 3 1 0 -4.368584 0.222981 0.000000 4 6 0 -2.460593 1.139001 0.000000 5 1 0 -2.900614 2.135857 0.000000 6 6 0 -0.989422 1.112502 0.000000 7 6 0 -0.197415 0.031822 0.000000 8 1 0 0.884142 0.128126 0.000000 9 1 0 -0.513715 2.092837 0.000000 10 1 0 -0.591465 -0.981490 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087269 0.000000 3 H 1.085823 1.846208 0.000000 4 C 1.339949 2.131706 2.116488 0.000000 5 H 2.085196 3.075458 2.411231 1.089652 0.000000 6 C 2.519687 2.827141 3.494279 1.471409 2.167927 7 C 3.094323 2.904060 4.175547 2.519488 3.425529 8 H 4.175575 3.964815 5.253582 3.494155 4.284315 9 H 3.425741 3.879891 4.284434 2.167980 2.387286 10 H 2.903733 2.343162 3.964514 2.826679 3.879435 6 7 8 9 10 6 C 0.000000 7 C 1.339831 0.000000 8 H 2.116421 1.085836 0.000000 9 H 1.089658 2.085145 2.411243 0.000000 10 H 2.131472 1.087233 1.846256 3.075310 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339944 -0.922820 0.000000 2 1 0 1.922068 -0.004514 0.000000 3 1 0 1.904013 -1.850633 0.000000 4 6 0 0.000000 -0.926373 0.000000 5 1 0 -0.506881 -1.890953 0.000000 6 6 0 -0.894298 0.242077 0.000000 7 6 0 -0.540711 1.534409 0.000000 8 1 0 -1.288833 2.321399 0.000000 9 1 0 -1.957812 0.004815 0.000000 10 1 0 0.497834 1.856122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4959998 5.6162025 4.4528249 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18282 -10.18281 -0.79824 Alpha occ. eigenvalues -- -0.72474 -0.61822 -0.52661 -0.48756 -0.43655 Alpha occ. eigenvalues -- -0.41619 -0.35979 -0.34785 -0.31707 -0.22734 Alpha virt. eigenvalues -- -0.03014 0.09643 0.10081 0.11473 0.15314 Alpha virt. eigenvalues -- 0.19207 0.20162 0.21006 0.30621 0.34055 Alpha virt. eigenvalues -- 0.43246 0.46725 0.52743 0.53219 0.58678 Alpha virt. eigenvalues -- 0.59540 0.62694 0.64103 0.67721 0.68960 Alpha virt. eigenvalues -- 0.69327 0.83376 0.86038 0.88107 0.89353 Alpha virt. eigenvalues -- 0.93010 0.95613 0.98677 1.05508 1.07756 Alpha virt. eigenvalues -- 1.18339 1.23867 1.34036 1.45809 1.48271 Alpha virt. eigenvalues -- 1.52122 1.65583 1.75243 1.77706 1.87983 Alpha virt. eigenvalues -- 1.96079 2.00789 2.10513 2.16311 2.22000 Alpha virt. eigenvalues -- 2.25186 2.27874 2.54171 2.55006 2.55361 Alpha virt. eigenvalues -- 2.62106 2.86554 3.07916 4.06615 4.14858 Alpha virt. eigenvalues -- 4.20072 4.48271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057233 0.364835 0.364737 0.653672 -0.057726 -0.038766 2 H 0.364835 0.566501 -0.043064 -0.030982 0.006019 -0.012439 3 H 0.364737 -0.043064 0.558541 -0.020413 -0.008387 0.004447 4 C 0.653672 -0.030982 -0.020413 4.753052 0.364285 0.448157 5 H -0.057726 0.006019 -0.008387 0.364285 0.612912 -0.043435 6 C -0.038766 -0.012439 0.004447 0.448157 -0.043435 4.752917 7 C -0.021269 0.005186 0.000081 -0.038772 0.006464 0.653735 8 H 0.000081 -0.000102 0.000001 0.004449 -0.000167 -0.020413 9 H 0.006463 0.000017 -0.000167 -0.043434 -0.006891 0.364293 10 H 0.005191 0.003276 -0.000102 -0.012453 0.000017 -0.030986 7 8 9 10 1 C -0.021269 0.000081 0.006463 0.005191 2 H 0.005186 -0.000102 0.000017 0.003276 3 H 0.000081 0.000001 -0.000167 -0.000102 4 C -0.038772 0.004449 -0.043434 -0.012453 5 H 0.006464 -0.000167 -0.006891 0.000017 6 C 0.653735 -0.020413 0.364293 -0.030986 7 C 5.057202 0.364737 -0.057742 0.364835 8 H 0.364737 0.558537 -0.008389 -0.043056 9 H -0.057742 -0.008389 0.612917 0.006022 10 H 0.364835 -0.043056 0.006022 0.566492 Mulliken charges: 1 1 C -0.334452 2 H 0.140754 3 H 0.144325 4 C -0.077562 5 H 0.126908 6 C -0.077511 7 C -0.334458 8 H 0.144321 9 H 0.126911 10 H 0.140764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049373 4 C 0.049346 6 C 0.049401 7 C -0.049373 Electronic spatial extent (au): = 308.6615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0518 Z= 0.0000 Tot= 0.0854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5621 YY= -22.6342 ZZ= -27.9021 XY= 0.1320 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8040 YY= 1.7319 ZZ= -3.5360 XY= 0.1320 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2507 YYY= -0.2016 ZZZ= 0.0000 XYY= -0.0761 XXY= -0.0475 XXZ= 0.0000 XZZ= -0.1675 YZZ= -0.1276 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5467 YYYY= -207.6874 ZZZZ= -28.9115 XXXY= 42.3818 XXXZ= 0.0000 YYYX= 39.1924 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.2340 XXZZ= -36.3476 YYZZ= -45.7832 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.4385 N-N= 1.044476035860D+02 E-N=-5.693453093393D+02 KE= 1.543942135451D+02 Symmetry A' KE= 1.501632415307D+02 Symmetry A" KE= 4.230972014352D+00 1\1\GINC-WMNM-SHELAINE2\FOpt\RB3LYP\6-31G(d)\C4H6\OA1811\23-Oct-2013\0 \\# opt freq b3lyp/6-31g(d) geom=connectivity\\Butadiene Optimization & Frequency\\0,1\C,-3.291236451,0.0875756221,0.\H,-2.9342495341,-0.939 4166728,0.\H,-4.3685839702,0.2229805616,0.\C,-2.4605929769,1.139000616 1,0.\H,-2.9006137983,2.1358574096,0.\C,-0.9894223529,1.1125024821,0.\C ,-0.1974153846,0.0318216484,0.\H,0.884141554,0.1281261813,0.\H,-0.5137 151446,2.0928373927,0.\H,-0.5914653015,-0.9814895011,0.\\Version=EM64M -G09RevD.01\State=1-A'\HF=-155.9859561\RMSD=7.307e-09\RMSF=2.725e-05\D ipole=0.0006615,0.0335945,0.\Quadrupole=1.2127721,1.4161404,-2.6289126 ,0.003896,0.,0.\PG=CS [SG(C4H6)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 1 minutes 30.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 13:18:34 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "OJA_Butadiene_Opt_Freq.chk" ---------------------------------- Butadiene Optimization & Frequency ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.291236451,0.0875756221,0. H,0,-2.9342495341,-0.9394166728,0. H,0,-4.3685839702,0.2229805616,0. C,0,-2.4605929769,1.1390006161,0. H,0,-2.9006137983,2.1358574096,0. C,0,-0.9894223529,1.1125024821,0. C,0,-0.1974153846,0.0318216484,0. H,0,0.884141554,0.1281261813,0. H,0,-0.5137151446,2.0928373927,0. H,0,-0.5914653015,-0.9814895011,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3399 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4714 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3398 calculate D2E/DX2 analytically ! ! R7 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0858 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3312 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.523 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1458 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8736 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 127.2775 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.8489 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 127.2687 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 114.8531 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 117.8782 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 121.1485 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 122.5134 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 116.3381 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291236 0.087576 0.000000 2 1 0 -2.934250 -0.939417 0.000000 3 1 0 -4.368584 0.222981 0.000000 4 6 0 -2.460593 1.139001 0.000000 5 1 0 -2.900614 2.135857 0.000000 6 6 0 -0.989422 1.112502 0.000000 7 6 0 -0.197415 0.031822 0.000000 8 1 0 0.884142 0.128126 0.000000 9 1 0 -0.513715 2.092837 0.000000 10 1 0 -0.591465 -0.981490 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087269 0.000000 3 H 1.085823 1.846208 0.000000 4 C 1.339949 2.131706 2.116488 0.000000 5 H 2.085196 3.075458 2.411231 1.089652 0.000000 6 C 2.519687 2.827141 3.494279 1.471409 2.167927 7 C 3.094323 2.904060 4.175547 2.519488 3.425529 8 H 4.175575 3.964815 5.253582 3.494155 4.284315 9 H 3.425741 3.879891 4.284434 2.167980 2.387286 10 H 2.903733 2.343162 3.964514 2.826679 3.879435 6 7 8 9 10 6 C 0.000000 7 C 1.339831 0.000000 8 H 2.116421 1.085836 0.000000 9 H 1.089658 2.085145 2.411243 0.000000 10 H 2.131472 1.087233 1.846256 3.075310 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339944 -0.922820 0.000000 2 1 0 1.922068 -0.004514 0.000000 3 1 0 1.904013 -1.850633 0.000000 4 6 0 0.000000 -0.926373 0.000000 5 1 0 -0.506881 -1.890953 0.000000 6 6 0 -0.894298 0.242077 0.000000 7 6 0 -0.540711 1.534409 0.000000 8 1 0 -1.288833 2.321399 0.000000 9 1 0 -1.957812 0.004815 0.000000 10 1 0 0.497834 1.856122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4959998 5.6162025 4.4528249 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4476035860 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.07D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "OJA_Butadiene_Opt_Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.985956137 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=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 symmetry-blocked form, NReq=5366636. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.59D-15 3.03D-09 XBig12= 5.99D+01 4.84D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 5.98D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 4.84D-02 5.97D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 5.78D-05 1.47D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.11D-08 2.81D-05. 9 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.40D-11 6.41D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 7.56D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 162 with 33 vectors. Isotropic polarizability for W= 0.000000 41.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18282 -10.18281 -0.79824 Alpha occ. eigenvalues -- -0.72474 -0.61822 -0.52661 -0.48756 -0.43655 Alpha occ. eigenvalues -- -0.41619 -0.35979 -0.34785 -0.31707 -0.22734 Alpha virt. eigenvalues -- -0.03014 0.09643 0.10081 0.11473 0.15314 Alpha virt. eigenvalues -- 0.19207 0.20162 0.21006 0.30621 0.34055 Alpha virt. eigenvalues -- 0.43246 0.46725 0.52743 0.53219 0.58678 Alpha virt. eigenvalues -- 0.59540 0.62694 0.64103 0.67721 0.68960 Alpha virt. eigenvalues -- 0.69327 0.83376 0.86038 0.88107 0.89353 Alpha virt. eigenvalues -- 0.93010 0.95613 0.98677 1.05508 1.07756 Alpha virt. eigenvalues -- 1.18339 1.23867 1.34036 1.45809 1.48271 Alpha virt. eigenvalues -- 1.52122 1.65583 1.75243 1.77706 1.87983 Alpha virt. eigenvalues -- 1.96079 2.00789 2.10513 2.16311 2.22000 Alpha virt. eigenvalues -- 2.25186 2.27874 2.54171 2.55006 2.55361 Alpha virt. eigenvalues -- 2.62106 2.86554 3.07916 4.06615 4.14858 Alpha virt. eigenvalues -- 4.20072 4.48271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057232 0.364835 0.364737 0.653672 -0.057726 -0.038766 2 H 0.364835 0.566501 -0.043064 -0.030982 0.006019 -0.012439 3 H 0.364737 -0.043064 0.558541 -0.020413 -0.008387 0.004447 4 C 0.653672 -0.030982 -0.020413 4.753053 0.364285 0.448157 5 H -0.057726 0.006019 -0.008387 0.364285 0.612912 -0.043435 6 C -0.038766 -0.012439 0.004447 0.448157 -0.043435 4.752917 7 C -0.021269 0.005186 0.000081 -0.038772 0.006464 0.653735 8 H 0.000081 -0.000102 0.000001 0.004449 -0.000167 -0.020413 9 H 0.006463 0.000017 -0.000167 -0.043434 -0.006891 0.364293 10 H 0.005191 0.003276 -0.000102 -0.012453 0.000017 -0.030985 7 8 9 10 1 C -0.021269 0.000081 0.006463 0.005191 2 H 0.005186 -0.000102 0.000017 0.003276 3 H 0.000081 0.000001 -0.000167 -0.000102 4 C -0.038772 0.004449 -0.043434 -0.012453 5 H 0.006464 -0.000167 -0.006891 0.000017 6 C 0.653735 -0.020413 0.364293 -0.030985 7 C 5.057203 0.364737 -0.057742 0.364835 8 H 0.364737 0.558537 -0.008389 -0.043056 9 H -0.057742 -0.008389 0.612917 0.006022 10 H 0.364835 -0.043056 0.006022 0.566491 Mulliken charges: 1 1 C -0.334451 2 H 0.140754 3 H 0.144325 4 C -0.077563 5 H 0.126908 6 C -0.077510 7 C -0.334458 8 H 0.144321 9 H 0.126911 10 H 0.140764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049372 4 C 0.049345 6 C 0.049401 7 C -0.049374 APT charges: 1 1 C -0.114690 2 H 0.026757 3 H 0.026677 4 C 0.066604 5 H -0.005344 6 C 0.066525 7 C -0.114711 8 H 0.026686 9 H -0.005313 10 H 0.026811 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061257 4 C 0.061259 6 C 0.061212 7 C -0.061215 Electronic spatial extent (au): = 308.6615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0518 Z= 0.0000 Tot= 0.0854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5621 YY= -22.6342 ZZ= -27.9021 XY= 0.1320 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8040 YY= 1.7319 ZZ= -3.5360 XY= 0.1320 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2507 YYY= -0.2016 ZZZ= 0.0000 XYY= -0.0761 XXY= -0.0475 XXZ= 0.0000 XZZ= -0.1675 YZZ= -0.1276 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5467 YYYY= -207.6874 ZZZZ= -28.9115 XXXY= 42.3818 XXXZ= 0.0000 YYYX= 39.1924 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.2340 XXZZ= -36.3475 YYZZ= -45.7832 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.4385 N-N= 1.044476035860D+02 E-N=-5.693453101664D+02 KE= 1.543942137961D+02 Symmetry A' KE= 1.501632417159D+02 Symmetry A" KE= 4.230972080231D+00 Exact polarizability: 51.944 -8.008 56.275 0.000 0.000 15.435 Approx polarizability: 78.963 -9.790 84.249 0.000 0.000 21.397 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -124.7455 -6.4781 0.0004 0.0006 0.0006 10.1367 Low frequencies --- 15.0723 297.1090 518.0640 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4411139 0.5758065 3.9529206 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' A" Frequencies -- -124.6662 297.1090 518.0639 Red. masses -- 1.4360 2.5687 1.1877 Frc consts -- 0.0131 0.1336 0.1878 IR Inten -- 0.0000 0.0149 11.2742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.49 -0.32 0.38 0.00 0.00 0.00 -0.32 3 1 0.00 0.00 -0.16 0.16 0.38 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.12 -0.08 -0.06 0.00 0.00 0.00 -0.08 5 1 0.00 0.00 -0.46 0.04 -0.12 0.00 0.00 0.00 0.31 6 6 0.00 0.00 0.12 -0.08 -0.06 0.00 0.00 0.00 -0.08 7 6 0.00 0.00 -0.08 0.20 -0.14 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.16 0.41 0.05 0.00 0.00 0.00 0.53 9 1 0.00 0.00 0.46 -0.10 0.07 0.00 0.00 0.00 0.32 10 1 0.00 0.00 -0.49 0.28 -0.41 0.00 0.00 0.00 -0.33 4 5 6 A' A" A' Frequencies -- 569.4053 748.4575 889.0287 Red. masses -- 2.0830 1.7470 2.1230 Frc consts -- 0.3979 0.5766 0.9886 IR Inten -- 4.9521 0.0001 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.00 0.00 0.00 -0.01 0.11 -0.09 0.00 2 1 0.46 -0.26 0.00 0.00 0.00 0.27 -0.26 0.15 0.00 3 1 -0.27 -0.24 0.00 0.00 0.00 -0.62 0.55 0.17 0.00 4 6 0.06 0.19 0.00 0.00 0.00 0.18 0.05 -0.17 0.00 5 1 0.16 0.14 0.00 0.00 0.00 -0.07 0.01 -0.15 0.00 6 6 -0.20 -0.01 0.00 0.00 0.00 -0.18 -0.15 0.09 0.00 7 6 0.00 -0.09 0.00 0.00 0.00 0.01 -0.06 0.13 0.00 8 1 0.31 0.20 0.00 0.00 0.00 0.63 0.31 0.49 0.00 9 1 -0.18 -0.11 0.00 0.00 0.00 0.07 -0.14 0.05 0.00 10 1 0.13 -0.51 0.00 0.00 0.00 -0.27 0.08 -0.29 0.00 7 8 9 A" A" A" Frequencies -- 927.5346 929.8676 1038.2190 Red. masses -- 1.4183 1.3665 1.0915 Frc consts -- 0.7189 0.6962 0.6932 IR Inten -- 3.6571 66.2250 23.7006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.00 2 1 0.00 0.00 -0.62 0.00 0.00 -0.36 0.00 0.00 -0.42 3 1 0.00 0.00 -0.56 0.00 0.00 -0.38 0.00 0.00 0.27 4 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.08 5 1 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.71 6 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.04 7 6 0.00 0.00 -0.09 0.00 0.00 0.14 0.00 0.00 0.00 8 1 0.00 0.00 0.33 0.00 0.00 -0.59 0.00 0.00 0.16 9 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.37 10 1 0.00 0.00 0.40 0.00 0.00 -0.59 0.00 0.00 -0.26 10 11 12 A" A' A' Frequencies -- 1040.3916 1074.1857 1122.2295 Red. masses -- 1.1201 1.4484 1.6094 Frc consts -- 0.7143 0.9847 1.1942 IR Inten -- 2.2198 0.0106 9.9345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.06 0.11 0.00 2 1 0.00 0.00 0.18 -0.38 0.15 0.00 0.32 -0.14 0.00 3 1 0.00 0.00 -0.12 0.24 0.12 0.00 -0.49 -0.16 0.00 4 6 0.00 0.00 -0.05 0.00 0.12 0.00 -0.01 -0.11 0.00 5 1 0.00 0.00 0.42 -0.37 0.32 0.00 0.20 -0.22 0.00 6 6 0.00 0.00 0.09 0.12 -0.03 0.00 0.11 -0.02 0.00 7 6 0.00 0.00 0.00 -0.07 -0.03 0.00 -0.09 0.08 0.00 8 1 0.00 0.00 0.25 0.18 0.20 0.00 0.28 0.43 0.00 9 1 0.00 0.00 -0.75 0.21 -0.44 0.00 0.16 -0.25 0.00 10 1 0.00 0.00 -0.39 0.05 -0.41 0.00 0.06 -0.34 0.00 13 14 15 A' A' A' Frequencies -- 1331.3764 1374.6413 1462.0238 Red. masses -- 1.2800 1.2644 1.1544 Frc consts -- 1.3368 1.4077 1.4538 IR Inten -- 0.2982 0.5105 2.9067 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.00 -0.06 -0.05 0.00 -0.03 -0.01 0.00 2 1 0.32 -0.10 0.00 -0.32 0.10 0.00 0.35 -0.23 0.00 3 1 0.07 0.04 0.00 -0.04 -0.03 0.00 0.41 0.24 0.00 4 6 -0.04 -0.05 0.00 0.04 0.06 0.00 -0.07 0.01 0.00 5 1 -0.56 0.22 0.00 0.58 -0.21 0.00 0.24 -0.16 0.00 6 6 0.06 0.03 0.00 0.07 0.03 0.00 0.01 0.08 0.00 7 6 -0.07 -0.06 0.00 -0.07 -0.04 0.00 0.02 0.03 0.00 8 1 -0.05 -0.05 0.00 -0.04 -0.03 0.00 -0.34 -0.34 0.00 9 1 -0.07 0.61 0.00 -0.05 0.61 0.00 0.09 -0.28 0.00 10 1 0.01 -0.34 0.00 0.02 -0.33 0.00 0.14 -0.41 0.00 16 17 18 A' A' A' Frequencies -- 1489.4257 1691.1182 1724.6850 Red. masses -- 1.3011 4.2659 3.6347 Frc consts -- 1.7006 7.1881 6.3700 IR Inten -- 6.7313 1.7591 0.8310 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.25 0.02 0.00 0.23 0.00 0.00 2 1 -0.34 0.23 0.00 0.29 -0.35 0.00 -0.18 0.28 0.00 3 1 -0.46 -0.26 0.00 0.17 0.30 0.00 -0.17 -0.27 0.00 4 6 0.09 -0.07 0.00 0.28 -0.09 0.00 -0.26 0.00 0.00 5 1 -0.19 0.08 0.00 -0.11 0.13 0.00 0.27 -0.31 0.00 6 6 -0.04 0.10 0.00 -0.02 0.29 0.00 0.07 0.25 0.00 7 6 0.03 0.02 0.00 -0.05 -0.25 0.00 -0.06 -0.22 0.00 8 1 -0.37 -0.37 0.00 0.33 0.09 0.00 0.31 0.09 0.00 9 1 0.03 -0.20 0.00 0.10 -0.14 0.00 0.22 -0.34 0.00 10 1 0.14 -0.38 0.00 -0.26 0.37 0.00 -0.23 0.24 0.00 19 20 21 A' A' A' Frequencies -- 3148.6522 3162.7545 3166.2004 Red. masses -- 1.0841 1.0713 1.0637 Frc consts -- 6.3323 6.3137 6.2829 IR Inten -- 12.5254 39.8878 4.1780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.03 0.00 0.00 -0.05 -0.01 0.00 2 1 0.02 0.03 0.00 0.16 0.27 0.00 0.29 0.47 0.00 3 1 0.06 -0.11 0.00 0.17 -0.30 0.00 0.21 -0.36 0.00 4 6 -0.03 -0.05 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 5 1 0.32 0.60 0.00 0.25 0.49 0.00 -0.06 -0.11 0.00 6 6 0.06 0.01 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 7 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.02 0.04 0.00 8 1 0.09 -0.09 0.00 -0.23 0.23 0.00 0.30 -0.30 0.00 9 1 -0.68 -0.15 0.00 0.53 0.12 0.00 0.08 0.02 0.00 10 1 -0.04 -0.01 0.00 0.27 0.08 0.00 -0.53 -0.16 0.00 22 23 24 A' A' A' Frequencies -- 3173.3444 3245.1685 3248.5422 Red. masses -- 1.0779 1.1156 1.1161 Frc consts -- 6.3956 6.9222 6.9393 IR Inten -- 0.4999 19.2931 11.7123 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.01 -0.07 0.00 0.00 0.07 0.00 2 1 -0.24 -0.39 0.00 0.24 0.37 0.00 -0.24 -0.36 0.00 3 1 -0.16 0.27 0.00 -0.30 0.48 0.00 0.27 -0.44 0.00 4 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.20 0.38 0.00 0.04 0.07 0.00 -0.04 -0.07 0.00 6 6 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 6 0.02 0.04 0.00 0.06 -0.02 0.00 0.07 -0.02 0.00 8 1 0.23 -0.23 0.00 -0.37 0.39 0.00 -0.38 0.40 0.00 9 1 0.42 0.09 0.00 -0.07 -0.02 0.00 -0.08 -0.02 0.00 10 1 -0.45 -0.13 0.00 -0.40 -0.13 0.00 -0.44 -0.14 0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 -- 83.95707 321.34546 405.30253 X -0.60780 0.79409 0.00000 Y 0.79409 0.60780 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03164 0.26953 0.21370 Rotational constants (GHZ): 21.49600 5.61620 4.45282 1 imaginary frequencies ignored. Zero-point vibrational energy 223536.7 (Joules/Mol) 53.42656 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 427.47 745.38 819.25 1076.86 1279.11 (Kelvin) 1334.51 1337.87 1493.76 1496.89 1545.51 1614.64 1915.55 1977.80 2103.52 2142.95 2433.14 2481.43 4530.20 4550.49 4555.45 4565.73 4669.07 4673.92 Zero-point correction= 0.085141 (Hartree/Particle) Thermal correction to Energy= 0.089180 Thermal correction to Enthalpy= 0.090124 Thermal correction to Gibbs Free Energy= 0.059071 Sum of electronic and zero-point Energies= -155.900815 Sum of electronic and thermal Energies= -155.896776 Sum of electronic and thermal Enthalpies= -155.895832 Sum of electronic and thermal Free Energies= -155.926885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.961 13.847 65.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.907 Vibrational 54.184 7.886 3.567 Vibration 1 0.691 1.679 1.433 Vibration 2 0.873 1.210 0.614 Vibration 3 0.925 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.675050D-27 -27.170664 -62.562766 Total V=0 0.980014D+12 11.991232 27.610833 Vib (Bot) 0.115471D-38 -38.937527 -89.656969 Vib (Bot) 1 0.641129D+00 -0.193055 -0.444525 Vib (Bot) 2 0.312124D+00 -0.505673 -1.164354 Vib (Bot) 3 0.270450D+00 -0.567913 -1.307667 Vib (V=0) 0.167637D+01 0.224370 0.516630 Vib (V=0) 1 0.131305D+01 0.118280 0.272351 Vib (V=0) 2 0.108942D+01 0.037197 0.085650 Vib (V=0) 3 0.106846D+01 0.028757 0.066216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.374327D+05 4.573251 10.530299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062181 0.000034539 0.000000000 2 1 0.000004019 0.000008127 0.000000000 3 1 -0.000019451 -0.000020528 0.000000000 4 6 -0.000012950 -0.000025572 0.000000000 5 1 -0.000003855 0.000000952 0.000000000 6 6 -0.000085688 0.000039356 0.000000000 7 6 0.000018899 0.000036439 0.000000000 8 1 0.000007410 -0.000027918 0.000000000 9 1 -0.000005805 0.000007321 0.000000000 10 1 0.000035238 -0.000052716 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085688 RMS 0.000027263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082875 RMS 0.000025411 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00224 0.02352 0.02426 0.02888 0.02977 Eigenvalues --- 0.03872 0.03896 0.10608 0.11043 0.11157 Eigenvalues --- 0.11559 0.13881 0.13945 0.17338 0.19444 Eigenvalues --- 0.34940 0.35353 0.35439 0.36102 0.36452 Eigenvalues --- 0.36613 0.36927 0.61149 0.62619 Eigenvalue 1 is -2.24D-03 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D1 1 0.52598 0.49288 0.49265 0.45954 0.08202 D12 D3 D11 D2 D10 1 0.08049 0.06121 0.06075 0.04804 0.04627 Angle between quadratic step and forces= 38.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021303 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.10D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05464 -0.00001 0.00000 -0.00003 -0.00003 2.05461 R2 2.05191 0.00002 0.00000 0.00005 0.00005 2.05196 R3 2.53214 -0.00006 0.00000 -0.00009 -0.00009 2.53204 R4 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R5 2.78056 -0.00003 0.00000 -0.00009 -0.00009 2.78047 R6 2.53191 0.00008 0.00000 0.00011 0.00011 2.53202 R7 2.05915 0.00000 0.00000 0.00001 0.00001 2.05917 R8 2.05193 0.00000 0.00000 0.00002 0.00002 2.05195 R9 2.05457 0.00004 0.00000 0.00013 0.00013 2.05470 A1 2.03036 -0.00001 0.00000 -0.00007 -0.00007 2.03029 A2 2.13843 -0.00001 0.00000 -0.00013 -0.00013 2.13830 A3 2.11439 0.00002 0.00000 0.00020 0.00020 2.11459 A4 2.05728 0.00002 0.00000 0.00015 0.00015 2.05743 A5 2.22141 -0.00003 0.00000 -0.00017 -0.00017 2.22124 A6 2.00449 0.00001 0.00000 0.00002 0.00002 2.00452 A7 2.22126 0.00002 0.00000 0.00016 0.00016 2.22142 A8 2.00456 -0.00001 0.00000 -0.00002 -0.00002 2.00454 A9 2.05736 -0.00001 0.00000 -0.00014 -0.00014 2.05722 A10 2.11444 0.00002 0.00000 0.00016 0.00016 2.11460 A11 2.13826 0.00004 0.00000 0.00037 0.00037 2.13863 A12 2.03048 -0.00006 0.00000 -0.00052 -0.00052 2.02996 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000083 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-4.592191D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3399 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3398 -DE/DX = 0.0001 ! ! R7 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0858 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3312 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.523 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1458 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8736 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2775 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8489 -DE/DX = 0.0 ! ! A7 A(4,6,7) 127.2687 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.8531 -DE/DX = 0.0 ! ! A9 A(7,6,9) 117.8782 -DE/DX = 0.0 ! ! A10 A(6,7,8) 121.1485 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.5134 -DE/DX = 0.0 ! ! A12 A(8,7,10) 116.3381 -DE/DX = -0.0001 ! ! 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) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-WMNM-SHELAINE2\Freq\RB3LYP\6-31G(d)\C4H6\OA1811\23-Oct-2013\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\Butadiene Optimization & Frequency\\0,1\C,-3.291236451,0.0875756221, 0.\H,-2.9342495341,-0.9394166728,0.\H,-4.3685839702,0.2229805616,0.\C, -2.4605929769,1.1390006161,0.\H,-2.9006137983,2.1358574096,0.\C,-0.989 4223529,1.1125024821,0.\C,-0.1974153846,0.0318216484,0.\H,0.884141554, 0.1281261813,0.\H,-0.5137151446,2.0928373927,0.\H,-0.5914653015,-0.981 4895011,0.\\Version=EM64M-G09RevD.01\State=1-A'\HF=-155.9859561\RMSD=5 .601e-09\RMSF=2.726e-05\ZeroPoint=0.0851406\Thermal=0.0891803\Dipole=0 .0006594,0.0335944,0.\DipoleDeriv=-0.0927051,-0.0543183,0.,-0.0710498, 0.0345018,0.,0.,0.,-0.285868,0.0238274,0.0759414,0.,0.0365542,-0.07790 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 13:18:52 2013.