Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_DFT_optfreq.c hk Default route: MaxDisk=10GB -------------------------------------------- # opt freq rb3lyp/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=-5,116=1/1,2,3; 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=-5,116=1/1,2,3; 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; --------------------------------- Cis-butadiene - Optimisation - HF --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.53005 -0.48128 -0.09266 H 1.17097 -1.40176 -0.51237 H 2.57935 -0.42959 0.12538 C 0.72741 0.5425 0.12719 H 1.13549 1.46401 0.50388 C -0.72741 0.5425 -0.12719 C -1.53005 -0.48128 0.09266 H -1.13549 1.46401 -0.50388 H -2.57935 -0.42959 -0.12538 H -1.17098 -1.40176 0.51237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.3194 estimate D2E/DX2 ! ! R4 R(4,5) 1.0759 estimate D2E/DX2 ! ! R5 R(4,6) 1.4769 estimate D2E/DX2 ! ! R6 R(6,7) 1.3194 estimate D2E/DX2 ! ! R7 R(6,8) 1.0759 estimate D2E/DX2 ! ! R8 R(7,9) 1.073 estimate D2E/DX2 ! ! R9 R(7,10) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.6071 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8054 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.5808 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.4855 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7895 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.7169 estimate D2E/DX2 ! ! A7 A(4,6,7) 124.7897 estimate D2E/DX2 ! ! A8 A(4,6,8) 115.7169 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.4854 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.5808 estimate D2E/DX2 ! ! A11 A(6,7,10) 121.8054 estimate D2E/DX2 ! ! A12 A(9,7,10) 116.6071 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -176.9915 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.9338 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 2.0307 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.044 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 38.2294 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -142.809 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -142.809 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 36.1526 estimate D2E/DX2 ! ! D9 D(4,6,7,9) -179.0441 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 1.9338 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 2.0307 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -176.9914 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 1.530045 -0.481278 -0.092663 2 1 0 1.170974 -1.401763 -0.512373 3 1 0 2.579351 -0.429593 0.125378 4 6 0 0.727409 0.542503 0.127188 5 1 0 1.135494 1.464006 0.503877 6 6 0 -0.727408 0.542502 -0.127188 7 6 0 -1.530045 -0.481278 0.092663 8 1 0 -1.135494 1.464005 -0.503877 9 1 0 -2.579352 -0.429591 -0.125378 10 1 0 -1.170976 -1.401763 0.512374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073490 0.000000 3 H 1.072966 1.826299 0.000000 4 C 1.319351 2.094268 2.091570 0.000000 5 H 2.072597 3.040831 2.411162 1.075916 0.000000 6 C 2.478994 2.744520 3.455924 1.476889 2.172054 7 C 3.065697 2.916996 4.109851 2.478995 3.325406 8 H 3.325405 3.678654 4.216841 2.172054 2.484543 9 H 4.109852 3.893562 5.164794 3.455926 4.216842 10 H 2.916998 2.556333 3.893563 2.744523 3.678656 6 7 8 9 10 6 C 0.000000 7 C 1.319351 0.000000 8 H 1.075917 2.072597 0.000000 9 H 2.091570 1.072967 2.411160 0.000000 10 H 2.094268 1.073490 3.040831 1.826299 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530045 -0.481278 -0.092663 2 1 0 1.170974 -1.401763 -0.512373 3 1 0 2.579351 -0.429593 0.125378 4 6 0 0.727409 0.542503 0.127188 5 1 0 1.135494 1.464006 0.503877 6 6 0 -0.727408 0.542502 -0.127188 7 6 0 -1.530045 -0.481278 0.092663 8 1 0 -1.135494 1.464005 -0.503877 9 1 0 -2.579352 -0.429590 -0.125378 10 1 0 -1.170976 -1.401763 0.512374 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0416415 5.6578374 4.6396444 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 105.6345444750 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= 3.49D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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 canonical form, NReq=4383602. 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) = -155.984658633 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0089 ********************************************************************** 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 -- -10.18728 -10.18698 -10.17616 -10.17616 -0.80321 Alpha occ. eigenvalues -- -0.72902 -0.61520 -0.53146 -0.48920 -0.43443 Alpha occ. eigenvalues -- -0.42680 -0.37219 -0.34245 -0.30288 -0.23647 Alpha virt. eigenvalues -- -0.01316 0.07333 0.11760 0.13564 0.15227 Alpha virt. eigenvalues -- 0.17701 0.19272 0.21789 0.32484 0.33949 Alpha virt. eigenvalues -- 0.39976 0.48019 0.53830 0.54433 0.57149 Alpha virt. eigenvalues -- 0.58611 0.63948 0.65884 0.67486 0.69764 Alpha virt. eigenvalues -- 0.69955 0.84923 0.85865 0.87972 0.90514 Alpha virt. eigenvalues -- 0.92764 0.95625 0.96112 0.97295 1.10306 Alpha virt. eigenvalues -- 1.15828 1.20601 1.28198 1.50590 1.51503 Alpha virt. eigenvalues -- 1.54242 1.65279 1.77146 1.78451 1.92966 Alpha virt. eigenvalues -- 1.98340 2.01999 2.12041 2.12967 2.23026 Alpha virt. eigenvalues -- 2.28584 2.37295 2.47606 2.52325 2.63445 Alpha virt. eigenvalues -- 2.71095 2.85401 3.05689 4.10291 4.14361 Alpha virt. eigenvalues -- 4.22460 4.45088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012474 0.369557 0.363895 0.678521 -0.051863 -0.039158 2 H 0.369557 0.563023 -0.043609 -0.035008 0.006572 -0.011985 3 H 0.363895 -0.043609 0.566376 -0.024251 -0.008353 0.005235 4 C 0.678521 -0.035008 -0.024251 4.769379 0.363611 0.429091 5 H -0.051863 0.006572 -0.008353 0.363611 0.604742 -0.048020 6 C -0.039158 -0.011985 0.005235 0.429091 -0.048020 4.769378 7 C -0.016314 0.005877 0.000153 -0.039158 0.004996 0.678521 8 H 0.004996 0.000145 -0.000197 -0.048020 -0.002781 0.363611 9 H 0.000153 -0.000147 0.000004 0.005235 -0.000197 -0.024251 10 H 0.005877 0.002060 -0.000147 -0.011985 0.000145 -0.035009 7 8 9 10 1 C -0.016314 0.004996 0.000153 0.005877 2 H 0.005877 0.000145 -0.000147 0.002060 3 H 0.000153 -0.000197 0.000004 -0.000147 4 C -0.039158 -0.048020 0.005235 -0.011985 5 H 0.004996 -0.002781 -0.000197 0.000145 6 C 0.678521 0.363611 -0.024251 -0.035009 7 C 5.012474 -0.051863 0.363895 0.369557 8 H -0.051863 0.604742 -0.008353 0.006572 9 H 0.363895 -0.008353 0.566376 -0.043609 10 H 0.369557 0.006572 -0.043609 0.563023 Mulliken charges: 1 1 C -0.328139 2 H 0.143513 3 H 0.140893 4 C -0.087414 5 H 0.131147 6 C -0.087414 7 C -0.328139 8 H 0.131147 9 H 0.140893 10 H 0.143513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043733 4 C 0.043733 6 C 0.043732 7 C -0.043733 Electronic spatial extent (au): = 301.8209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1429 Z= 0.0000 Tot= 0.1429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0422 YY= -22.9285 ZZ= -26.9952 XY= 0.0000 XZ= 0.7504 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2797 YY= 1.3935 ZZ= -2.6732 XY= 0.0000 XZ= 0.7504 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7349 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.6224 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1550 YYZ= 0.0000 XYZ= 1.8658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -260.9641 YYYY= -89.7132 ZZZZ= -34.5266 XXXY= 0.0000 XXXZ= 5.7461 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.5393 ZZZY= 0.0000 XXYY= -61.9534 XXZZ= -57.1609 YYZZ= -21.0461 XXYZ= 0.0000 YYXZ= 0.3245 ZZXY= 0.0000 N-N= 1.056345444750D+02 E-N=-5.719081198216D+02 KE= 1.546159965034D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.008943144 -0.009291612 -0.001487583 2 1 -0.003447273 -0.008514542 -0.003922408 3 1 0.009767117 0.000245342 0.002223531 4 6 -0.019964021 0.008478507 -0.000589223 5 1 0.004429301 0.009082120 0.003031764 6 6 0.019963823 0.008479299 0.000589073 7 6 -0.008943952 -0.009291596 0.001487513 8 1 -0.004429157 0.009081942 -0.003031720 9 1 -0.009766327 0.000245281 -0.002223408 10 1 0.003447343 -0.008514743 0.003922461 ------------------------------------------------------------------- Cartesian Forces: Max 0.019964021 RMS 0.007961512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023444386 RMS 0.007241765 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 --- 0.01072 0.02150 0.02150 0.03156 0.03156 Eigenvalues --- 0.03156 0.03156 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34928 0.36492 0.36492 0.36792 0.36792 Eigenvalues --- 0.36858 0.36858 0.62093 0.62093 RFO step: Lambda=-3.54236396D-03 EMin= 1.07166823D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02794870 RMS(Int)= 0.00020477 Iteration 2 RMS(Cart)= 0.00031525 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 0.00999 0.00000 0.02689 0.02689 2.05549 R2 2.02761 0.01001 0.00000 0.02691 0.02691 2.05452 R3 2.49321 0.02344 0.00000 0.03754 0.03754 2.53075 R4 2.03319 0.01052 0.00000 0.02855 0.02855 2.06174 R5 2.79091 -0.00040 0.00000 -0.00113 -0.00113 2.78979 R6 2.49321 0.02344 0.00000 0.03754 0.03754 2.53075 R7 2.03319 0.01052 0.00000 0.02855 0.02855 2.06174 R8 2.02761 0.01001 0.00000 0.02691 0.02691 2.05452 R9 2.02860 0.00999 0.00000 0.02689 0.02689 2.05549 A1 2.03518 -0.00003 0.00000 -0.00015 -0.00015 2.03503 A2 2.12590 -0.00027 0.00000 -0.00162 -0.00163 2.12428 A3 2.12199 0.00030 0.00000 0.00185 0.00185 2.12383 A4 2.08542 -0.00117 0.00000 -0.00587 -0.00587 2.07955 A5 2.17799 0.00162 0.00000 0.00723 0.00723 2.18521 A6 2.01964 -0.00044 0.00000 -0.00140 -0.00140 2.01824 A7 2.17799 0.00162 0.00000 0.00722 0.00722 2.18521 A8 2.01964 -0.00044 0.00000 -0.00140 -0.00140 2.01824 A9 2.08541 -0.00117 0.00000 -0.00587 -0.00587 2.07955 A10 2.12198 0.00030 0.00000 0.00185 0.00185 2.12383 A11 2.12591 -0.00027 0.00000 -0.00162 -0.00163 2.12428 A12 2.03518 -0.00003 0.00000 -0.00015 -0.00015 2.03503 D1 -3.08908 0.00004 0.00000 0.00163 0.00163 -3.08745 D2 0.03375 -0.00002 0.00000 -0.00090 -0.00090 0.03285 D3 0.03544 0.00025 0.00000 0.00752 0.00752 0.04296 D4 -3.12491 0.00019 0.00000 0.00499 0.00499 -3.11992 D5 0.66723 -0.00039 0.00000 -0.02945 -0.02945 0.63778 D6 -2.49249 -0.00046 0.00000 -0.03195 -0.03195 -2.52444 D7 -2.49249 -0.00046 0.00000 -0.03195 -0.03195 -2.52444 D8 0.63098 -0.00052 0.00000 -0.03445 -0.03445 0.59653 D9 -3.12491 0.00019 0.00000 0.00499 0.00499 -3.11992 D10 0.03375 -0.00002 0.00000 -0.00091 -0.00090 0.03285 D11 0.03544 0.00025 0.00000 0.00752 0.00752 0.04296 D12 -3.08908 0.00004 0.00000 0.00163 0.00163 -3.08745 Item Value Threshold Converged? Maximum Force 0.023444 0.000450 NO RMS Force 0.007242 0.000300 NO Maximum Displacement 0.057294 0.001800 NO RMS Displacement 0.028043 0.001200 NO Predicted change in Energy=-1.792080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546051 -0.488220 -0.089840 2 1 0 1.182155 -1.428596 -0.497770 3 1 0 2.609670 -0.431294 0.128095 4 6 0 0.728080 0.550898 0.121488 5 1 0 1.146118 1.491087 0.484286 6 6 0 -0.728080 0.550898 -0.121488 7 6 0 -1.546052 -0.488219 0.089841 8 1 0 -1.146118 1.491087 -0.484286 9 1 0 -2.609670 -0.431293 -0.128095 10 1 0 -1.182157 -1.428596 0.497771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087720 0.000000 3 H 1.087208 1.850437 0.000000 4 C 1.339217 2.123219 2.122528 0.000000 5 H 2.099339 3.080630 2.442213 1.091024 0.000000 6 C 2.500488 2.776505 3.488204 1.476292 2.182552 7 C 3.097320 2.944946 4.156288 2.500488 3.364672 8 H 3.364672 3.734379 4.263391 2.182552 2.488469 9 H 4.156287 3.938174 5.225624 3.488204 4.263391 10 H 2.944947 2.565360 3.938175 2.776506 3.734380 6 7 8 9 10 6 C 0.000000 7 C 1.339217 0.000000 8 H 1.091024 2.099338 0.000000 9 H 2.122528 1.087208 2.442212 0.000000 10 H 2.123220 1.087720 3.080630 1.850437 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546052 -0.488704 -0.089840 2 1 0 1.182155 -1.429080 -0.497770 3 1 0 2.609670 -0.431779 0.128095 4 6 0 0.728080 0.550413 0.121488 5 1 0 1.146118 1.490603 0.484286 6 6 0 -0.728080 0.550413 -0.121488 7 6 0 -1.546052 -0.488704 0.089841 8 1 0 -1.146118 1.490602 -0.484286 9 1 0 -2.609670 -0.431778 -0.128095 10 1 0 -1.182156 -1.429080 0.497771 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4938293 5.5637574 4.5427798 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 104.5065829742 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= 3.66D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000143 0.000000 Ang= 0.02 deg. 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 canonical form, NReq=4383602. 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) = -155.986363549 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000381305 0.000313102 0.000624881 2 1 -0.000153991 0.000477515 0.000053799 3 1 -0.000574909 0.000279363 0.000028684 4 6 -0.003139020 -0.000821587 -0.000761700 5 1 0.000534096 -0.000248418 -0.000590096 6 6 0.003138982 -0.000821480 0.000761669 7 6 -0.000381316 0.000313053 -0.000624898 8 1 -0.000534054 -0.000248441 0.000590119 9 1 0.000574891 0.000279353 -0.000028667 10 1 0.000154017 0.000477540 -0.000053791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003139020 RMS 0.000934577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003020539 RMS 0.000703415 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.70D-03 DEPred=-1.79D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2589D-01 Trust test= 9.51D-01 RLast= 1.09D-01 DXMaxT set to 3.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01048 0.02147 0.02148 0.03154 0.03156 Eigenvalues --- 0.03156 0.03157 0.15917 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21846 0.22001 Eigenvalues --- 0.33828 0.36492 0.36572 0.36792 0.36819 Eigenvalues --- 0.36858 0.38757 0.62093 0.64977 RFO step: Lambda=-1.05850260D-04 EMin= 1.04832537D-02 Quartic linear search produced a step of -0.02144. Iteration 1 RMS(Cart)= 0.01938624 RMS(Int)= 0.00016617 Iteration 2 RMS(Cart)= 0.00023085 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05549 -0.00038 -0.00058 0.00023 -0.00034 2.05515 R2 2.05452 -0.00054 -0.00058 -0.00019 -0.00077 2.05375 R3 2.53075 -0.00115 -0.00080 -0.00007 -0.00087 2.52988 R4 2.06174 -0.00021 -0.00061 0.00077 0.00016 2.06190 R5 2.78979 -0.00302 0.00002 -0.00851 -0.00849 2.78130 R6 2.53075 -0.00115 -0.00080 -0.00007 -0.00087 2.52988 R7 2.06174 -0.00021 -0.00061 0.00077 0.00016 2.06190 R8 2.05452 -0.00054 -0.00058 -0.00019 -0.00077 2.05375 R9 2.05549 -0.00038 -0.00058 0.00023 -0.00034 2.05515 A1 2.03503 0.00045 0.00000 0.00274 0.00274 2.03777 A2 2.12428 -0.00021 0.00003 -0.00136 -0.00133 2.12295 A3 2.12383 -0.00024 -0.00004 -0.00139 -0.00143 2.12240 A4 2.07955 -0.00086 0.00013 -0.00509 -0.00497 2.07458 A5 2.18521 0.00052 -0.00015 0.00265 0.00250 2.18771 A6 2.01824 0.00033 0.00003 0.00239 0.00242 2.02067 A7 2.18521 0.00052 -0.00015 0.00265 0.00250 2.18771 A8 2.01824 0.00033 0.00003 0.00239 0.00242 2.02067 A9 2.07955 -0.00086 0.00013 -0.00509 -0.00497 2.07458 A10 2.12383 -0.00024 -0.00004 -0.00139 -0.00143 2.12240 A11 2.12428 -0.00021 0.00003 -0.00136 -0.00133 2.12295 A12 2.03503 0.00045 0.00000 0.00274 0.00274 2.03777 D1 -3.08745 0.00010 -0.00003 0.00363 0.00359 -3.08386 D2 0.03285 0.00005 0.00002 0.00099 0.00101 0.03386 D3 0.04296 0.00005 -0.00016 0.00232 0.00215 0.04512 D4 -3.11992 0.00000 -0.00011 -0.00032 -0.00043 -3.12035 D5 0.63778 -0.00035 0.00063 -0.03569 -0.03506 0.60272 D6 -2.52444 -0.00042 0.00069 -0.03833 -0.03765 -2.56209 D7 -2.52444 -0.00042 0.00069 -0.03833 -0.03765 -2.56209 D8 0.59653 -0.00048 0.00074 -0.04097 -0.04024 0.55629 D9 -3.11992 0.00000 -0.00011 -0.00032 -0.00043 -3.12035 D10 0.03285 0.00005 0.00002 0.00099 0.00101 0.03386 D11 0.04296 0.00005 -0.00016 0.00232 0.00215 0.04512 D12 -3.08745 0.00010 -0.00003 0.00363 0.00359 -3.08386 Item Value Threshold Converged? Maximum Force 0.003021 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.051427 0.001800 NO RMS Displacement 0.019381 0.001200 NO Predicted change in Energy=-5.558549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542601 -0.490395 -0.082152 2 1 0 1.174599 -1.436644 -0.471931 3 1 0 2.607107 -0.428614 0.127948 4 6 0 0.726713 0.552371 0.115921 5 1 0 1.152760 1.497155 0.457072 6 6 0 -0.726713 0.552372 -0.115921 7 6 0 -1.542601 -0.490394 0.082153 8 1 0 -1.152760 1.497155 -0.457072 9 1 0 -2.607108 -0.428613 -0.127948 10 1 0 -1.174600 -1.436644 0.471932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087539 0.000000 3 H 1.086800 1.851502 0.000000 4 C 1.338756 2.121876 2.120934 0.000000 5 H 2.095970 3.077451 2.435576 1.091108 0.000000 6 C 2.497656 2.774512 3.483699 1.471801 2.180219 7 C 3.089574 2.930115 4.150421 2.497656 3.369850 8 H 3.369850 3.744864 4.264673 2.180219 2.480138 9 H 4.150421 3.928837 5.220490 3.483699 4.264673 10 H 2.930116 2.531722 3.928837 2.774512 3.744864 6 7 8 9 10 6 C 0.000000 7 C 1.338756 0.000000 8 H 1.091108 2.095970 0.000000 9 H 2.120933 1.086799 2.435576 0.000000 10 H 2.121876 1.087539 3.077451 1.851502 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542438 -0.490645 -0.085147 2 1 0 1.173681 -1.436895 -0.474210 3 1 0 2.607351 -0.428864 0.122887 4 6 0 0.726937 0.552121 0.114510 5 1 0 1.153645 1.496904 0.454833 6 6 0 -0.726937 0.552121 -0.114510 7 6 0 -1.542439 -0.490645 0.085147 8 1 0 -1.153645 1.496904 -0.454833 9 1 0 -2.607351 -0.428864 -0.122887 10 1 0 -1.173682 -1.436895 0.474211 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4887541 5.5946306 4.5496905 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 104.6220013658 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= 3.56D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000274 0.000000 Ang= -0.03 deg. 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 canonical form, NReq=4383602. 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) = -155.986443396 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000500701 -0.000164899 0.000282944 2 1 0.000122515 0.000223607 0.000048293 3 1 -0.000361631 0.000051634 0.000005137 4 6 -0.000899721 0.000120780 -0.000317331 5 1 0.000131430 -0.000231133 -0.000378024 6 6 0.000899708 0.000120806 0.000317334 7 6 -0.000500688 -0.000164907 -0.000282935 8 1 -0.000131421 -0.000231134 0.000378021 9 1 0.000361613 0.000051630 -0.000005140 10 1 -0.000122504 0.000223616 -0.000048299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899721 RMS 0.000336365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628921 RMS 0.000276356 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.98D-05 DEPred=-5.56D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-02 DXNew= 5.4807D-01 2.3027D-01 Trust test= 1.44D+00 RLast= 7.68D-02 DXMaxT set to 3.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00558 0.02144 0.02149 0.03135 0.03156 Eigenvalues --- 0.03156 0.03160 0.15164 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16339 0.20858 0.22001 Eigenvalues --- 0.36464 0.36492 0.36779 0.36792 0.36858 Eigenvalues --- 0.37102 0.37760 0.62093 0.66355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.25428375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87952 -0.87952 Iteration 1 RMS(Cart)= 0.02674954 RMS(Int)= 0.00032777 Iteration 2 RMS(Cart)= 0.00050543 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05515 -0.00025 -0.00030 -0.00040 -0.00070 2.05445 R2 2.05375 -0.00035 -0.00068 -0.00063 -0.00131 2.05244 R3 2.52988 0.00002 -0.00077 0.00160 0.00083 2.53071 R4 2.06190 -0.00027 0.00014 -0.00077 -0.00064 2.06126 R5 2.78130 -0.00056 -0.00746 0.00241 -0.00505 2.77625 R6 2.52988 0.00002 -0.00077 0.00160 0.00083 2.53071 R7 2.06190 -0.00027 0.00014 -0.00077 -0.00064 2.06126 R8 2.05375 -0.00035 -0.00068 -0.00063 -0.00131 2.05244 R9 2.05515 -0.00025 -0.00030 -0.00040 -0.00070 2.05445 A1 2.03777 0.00004 0.00241 -0.00129 0.00112 2.03889 A2 2.12295 0.00010 -0.00117 0.00203 0.00086 2.12381 A3 2.12240 -0.00014 -0.00126 -0.00073 -0.00199 2.12042 A4 2.07458 -0.00053 -0.00437 -0.00220 -0.00658 2.06800 A5 2.18771 0.00063 0.00220 0.00399 0.00619 2.19390 A6 2.02067 -0.00010 0.00213 -0.00176 0.00037 2.02104 A7 2.18771 0.00063 0.00220 0.00399 0.00619 2.19390 A8 2.02067 -0.00010 0.00213 -0.00176 0.00037 2.02104 A9 2.07458 -0.00053 -0.00437 -0.00220 -0.00658 2.06800 A10 2.12240 -0.00014 -0.00126 -0.00073 -0.00199 2.12042 A11 2.12295 0.00010 -0.00117 0.00203 0.00086 2.12381 A12 2.03777 0.00004 0.00241 -0.00129 0.00112 2.03889 D1 -3.08386 0.00004 0.00316 0.00050 0.00365 -3.08021 D2 0.03386 0.00004 0.00089 0.00176 0.00265 0.03651 D3 0.04512 0.00004 0.00189 0.00120 0.00309 0.04820 D4 -3.12035 0.00004 -0.00038 0.00246 0.00209 -3.11826 D5 0.60272 -0.00024 -0.03083 -0.01991 -0.05074 0.55199 D6 -2.56209 -0.00024 -0.03311 -0.01869 -0.05180 -2.61389 D7 -2.56209 -0.00024 -0.03311 -0.01869 -0.05180 -2.61389 D8 0.55629 -0.00025 -0.03539 -0.01747 -0.05286 0.50343 D9 -3.12035 0.00004 -0.00038 0.00246 0.00209 -3.11826 D10 0.03386 0.00004 0.00089 0.00176 0.00265 0.03651 D11 0.04512 0.00004 0.00189 0.00120 0.00309 0.04820 D12 -3.08386 0.00004 0.00316 0.00050 0.00365 -3.08021 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.073757 0.001800 NO RMS Displacement 0.026801 0.001200 NO Predicted change in Energy=-3.581516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543055 -0.492923 -0.072475 2 1 0 1.174504 -1.448978 -0.435876 3 1 0 2.608301 -0.422229 0.127216 4 6 0 0.726737 0.553441 0.106943 5 1 0 1.160753 1.504562 0.418042 6 6 0 -0.726738 0.553442 -0.106943 7 6 0 -1.543055 -0.492922 0.072475 8 1 0 -1.160753 1.504562 -0.418042 9 1 0 -2.608302 -0.422228 -0.127216 10 1 0 -1.174504 -1.448977 0.435877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087167 0.000000 3 H 1.086105 1.851233 0.000000 4 C 1.339195 2.122459 2.119582 0.000000 5 H 2.092058 3.074534 2.427447 1.090771 0.000000 6 C 2.499604 2.780755 3.482707 1.469128 2.177811 7 C 3.089512 2.925336 4.152319 2.499604 3.379340 8 H 3.379340 3.765254 4.267974 2.177811 2.467474 9 H 4.152319 3.931807 5.222805 3.482707 4.267974 10 H 2.925336 2.505552 3.931807 2.780755 3.765254 6 7 8 9 10 6 C 0.000000 7 C 1.339195 0.000000 8 H 1.090771 2.092058 0.000000 9 H 2.119582 1.086105 2.427447 0.000000 10 H 2.122459 1.087167 3.074534 1.851233 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542769 -0.492687 -0.078322 2 1 0 1.172844 -1.448742 -0.440324 3 1 0 2.608765 -0.421993 0.117331 4 6 0 0.727137 0.553677 0.104188 5 1 0 1.162329 1.504797 0.413640 6 6 0 -0.727137 0.553677 -0.104188 7 6 0 -1.542769 -0.492687 0.078322 8 1 0 -1.162329 1.504797 -0.413640 9 1 0 -2.608765 -0.421993 -0.117331 10 1 0 -1.172844 -1.448742 0.440324 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5099996 5.6030216 4.5383735 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 104.6380618490 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= 3.45D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000156 0.000000 Ang= -0.02 deg. 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 canonical form, NReq=4383602. 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) = -155.986483684 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000246738 0.000036789 0.000037801 2 1 0.000152363 -0.000110439 0.000060949 3 1 0.000049612 -0.000035211 -0.000058376 4 6 0.000793572 0.000103598 0.000052204 5 1 -0.000194985 0.000005274 -0.000022747 6 6 -0.000793560 0.000103555 -0.000052202 7 6 0.000246748 0.000036798 -0.000037804 8 1 0.000194974 0.000005284 0.000022747 9 1 -0.000049616 -0.000035207 0.000058374 10 1 -0.000152370 -0.000110443 -0.000060946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793572 RMS 0.000229734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556106 RMS 0.000148246 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.03D-05 DEPred=-3.58D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.4807D-01 3.1480D-01 Trust test= 1.12D+00 RLast= 1.05D-01 DXMaxT set to 3.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00432 0.02140 0.02148 0.03156 0.03156 Eigenvalues --- 0.03159 0.03221 0.15557 0.15998 0.16000 Eigenvalues --- 0.16000 0.16024 0.17189 0.20456 0.22001 Eigenvalues --- 0.36492 0.36523 0.36792 0.36815 0.36858 Eigenvalues --- 0.37784 0.40191 0.62093 0.66163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.62756503D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29850 -0.46544 0.16694 Iteration 1 RMS(Cart)= 0.00936746 RMS(Int)= 0.00004098 Iteration 2 RMS(Cart)= 0.00005650 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05445 0.00003 -0.00015 0.00022 0.00007 2.05451 R2 2.05244 0.00003 -0.00026 0.00026 0.00000 2.05244 R3 2.53071 0.00005 0.00039 -0.00023 0.00016 2.53087 R4 2.06126 -0.00008 -0.00022 -0.00002 -0.00023 2.06102 R5 2.77625 0.00056 -0.00009 0.00073 0.00064 2.77689 R6 2.53071 0.00005 0.00039 -0.00023 0.00016 2.53087 R7 2.06126 -0.00008 -0.00022 -0.00002 -0.00023 2.06102 R8 2.05244 0.00003 -0.00026 0.00026 0.00000 2.05244 R9 2.05445 0.00003 -0.00015 0.00022 0.00007 2.05451 A1 2.03889 -0.00017 -0.00012 -0.00078 -0.00091 2.03799 A2 2.12381 0.00021 0.00048 0.00113 0.00161 2.12542 A3 2.12042 -0.00005 -0.00035 -0.00035 -0.00070 2.11971 A4 2.06800 0.00011 -0.00113 0.00110 -0.00003 2.06797 A5 2.19390 0.00015 0.00143 0.00020 0.00163 2.19553 A6 2.02104 -0.00026 -0.00029 -0.00130 -0.00159 2.01944 A7 2.19390 0.00015 0.00143 0.00020 0.00163 2.19553 A8 2.02104 -0.00026 -0.00029 -0.00130 -0.00159 2.01944 A9 2.06800 0.00011 -0.00113 0.00110 -0.00003 2.06797 A10 2.12042 -0.00005 -0.00035 -0.00035 -0.00070 2.11971 A11 2.12381 0.00021 0.00048 0.00113 0.00161 2.12542 A12 2.03889 -0.00017 -0.00012 -0.00078 -0.00091 2.03799 D1 -3.08021 -0.00006 0.00049 -0.00237 -0.00188 -3.08209 D2 0.03651 -0.00005 0.00062 -0.00218 -0.00156 0.03495 D3 0.04820 -0.00006 0.00056 -0.00245 -0.00189 0.04631 D4 -3.11826 -0.00005 0.00069 -0.00227 -0.00157 -3.11983 D5 0.55199 -0.00008 -0.00929 -0.00721 -0.01650 0.53549 D6 -2.61389 -0.00007 -0.00918 -0.00699 -0.01617 -2.63006 D7 -2.61389 -0.00007 -0.00918 -0.00699 -0.01617 -2.63006 D8 0.50343 -0.00005 -0.00906 -0.00678 -0.01584 0.48759 D9 -3.11826 -0.00005 0.00069 -0.00227 -0.00157 -3.11983 D10 0.03651 -0.00005 0.00062 -0.00218 -0.00156 0.03495 D11 0.04820 -0.00006 0.00056 -0.00245 -0.00189 0.04631 D12 -3.08021 -0.00006 0.00049 -0.00237 -0.00188 -3.08209 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.026457 0.001800 NO RMS Displacement 0.009373 0.001200 NO Predicted change in Energy=-3.440932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543468 -0.493716 -0.069184 2 1 0 1.175436 -1.454013 -0.421876 3 1 0 2.609491 -0.419836 0.125143 4 6 0 0.727306 0.553893 0.104205 5 1 0 1.161946 1.507545 0.406112 6 6 0 -0.727306 0.553894 -0.104205 7 6 0 -1.543469 -0.493715 0.069184 8 1 0 -1.161946 1.507545 -0.406113 9 1 0 -2.609492 -0.419835 -0.125142 10 1 0 -1.175436 -1.454012 0.421876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087202 0.000000 3 H 1.086106 1.850747 0.000000 4 C 1.339280 2.123504 2.119247 0.000000 5 H 2.092011 3.075154 2.426753 1.090647 0.000000 6 C 2.501026 2.784426 3.483528 1.469467 2.176959 7 C 3.090037 2.925022 4.153994 2.501026 3.381987 8 H 3.381987 3.772854 4.268579 2.176959 2.461744 9 H 4.153994 3.934876 5.224981 3.483528 4.268579 10 H 2.925022 2.497702 3.934876 2.784426 3.772854 6 7 8 9 10 6 C 0.000000 7 C 1.339280 0.000000 8 H 1.090647 2.092011 0.000000 9 H 2.119247 1.086106 2.426753 0.000000 10 H 2.123504 1.087202 3.075154 1.850747 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543150 -0.493367 -0.075959 2 1 0 1.173573 -1.453663 -0.427032 3 1 0 2.610016 -0.419487 0.113686 4 6 0 0.727757 0.554243 0.101011 5 1 0 1.163717 1.507894 0.401008 6 6 0 -0.727757 0.554243 -0.101011 7 6 0 -1.543150 -0.493367 0.075959 8 1 0 -1.163717 1.507894 -0.401008 9 1 0 -2.610016 -0.419487 -0.113686 10 1 0 -1.173573 -1.453663 0.427032 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5057561 5.6028433 4.5323800 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 104.6194552028 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= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. 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 canonical form, NReq=4383602. 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) = -155.986488733 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000162125 0.000111045 0.000025809 2 1 0.000078381 -0.000033856 0.000018309 3 1 0.000044485 -0.000047876 -0.000012172 4 6 0.000520658 -0.000036481 0.000005112 5 1 -0.000103021 0.000007172 -0.000009029 6 6 -0.000520651 -0.000036498 -0.000005105 7 6 0.000162129 0.000111052 -0.000025804 8 1 0.000103014 0.000007175 0.000009024 9 1 -0.000044485 -0.000047874 0.000012168 10 1 -0.000078385 -0.000033859 -0.000018312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520658 RMS 0.000149334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376696 RMS 0.000087065 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= -5.05D-06 DEPred=-3.44D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 5.4807D-01 9.8993D-02 Trust test= 1.47D+00 RLast= 3.30D-02 DXMaxT set to 3.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00374 0.02141 0.02145 0.03129 0.03156 Eigenvalues --- 0.03156 0.03159 0.14986 0.15767 0.15998 Eigenvalues --- 0.16000 0.16000 0.16083 0.20016 0.22001 Eigenvalues --- 0.36139 0.36492 0.36550 0.36792 0.36848 Eigenvalues --- 0.36858 0.37843 0.62093 0.66267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.41030404D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52750 -0.49427 -0.13490 0.10167 Iteration 1 RMS(Cart)= 0.00408526 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 0.00000 0.00005 -0.00005 0.00000 2.05451 R2 2.05244 0.00004 0.00004 0.00009 0.00013 2.05257 R3 2.53087 -0.00005 0.00020 -0.00036 -0.00015 2.53072 R4 2.06102 -0.00004 -0.00016 -0.00001 -0.00017 2.06085 R5 2.77689 0.00038 0.00103 0.00023 0.00126 2.77815 R6 2.53087 -0.00005 0.00020 -0.00036 -0.00015 2.53072 R7 2.06102 -0.00004 -0.00016 -0.00001 -0.00017 2.06085 R8 2.05244 0.00004 0.00004 0.00009 0.00013 2.05257 R9 2.05451 0.00000 0.00005 -0.00005 0.00000 2.05451 A1 2.03799 -0.00010 -0.00072 -0.00019 -0.00091 2.03708 A2 2.12542 0.00008 0.00101 -0.00009 0.00092 2.12634 A3 2.11971 0.00002 -0.00029 0.00027 -0.00002 2.11969 A4 2.06797 0.00005 0.00027 0.00012 0.00039 2.06836 A5 2.19553 0.00009 0.00081 0.00018 0.00099 2.19652 A6 2.01944 -0.00014 -0.00107 -0.00030 -0.00137 2.01807 A7 2.19553 0.00009 0.00081 0.00018 0.00099 2.19652 A8 2.01944 -0.00014 -0.00107 -0.00030 -0.00137 2.01807 A9 2.06797 0.00005 0.00027 0.00012 0.00039 2.06836 A10 2.11971 0.00002 -0.00029 0.00027 -0.00002 2.11969 A11 2.12542 0.00008 0.00101 -0.00009 0.00092 2.12634 A12 2.03799 -0.00010 -0.00072 -0.00019 -0.00091 2.03708 D1 -3.08209 -0.00001 -0.00123 0.00037 -0.00086 -3.08295 D2 0.03495 -0.00001 -0.00084 0.00028 -0.00056 0.03440 D3 0.04631 -0.00001 -0.00111 0.00028 -0.00083 0.04548 D4 -3.11983 -0.00001 -0.00072 0.00019 -0.00053 -3.12036 D5 0.53549 -0.00002 -0.00683 -0.00024 -0.00707 0.52841 D6 -2.63006 -0.00002 -0.00642 -0.00033 -0.00675 -2.63681 D7 -2.63006 -0.00002 -0.00642 -0.00033 -0.00675 -2.63681 D8 0.48759 -0.00001 -0.00602 -0.00041 -0.00643 0.48115 D9 -3.11983 -0.00001 -0.00072 0.00019 -0.00053 -3.12036 D10 0.03495 -0.00001 -0.00084 0.00028 -0.00056 0.03440 D11 0.04631 -0.00001 -0.00111 0.00028 -0.00083 0.04548 D12 -3.08209 -0.00001 -0.00123 0.00037 -0.00086 -3.08295 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.011194 0.001800 NO RMS Displacement 0.004087 0.001200 NO Predicted change in Energy=-8.770515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544143 -0.493932 -0.067847 2 1 0 1.176859 -1.456186 -0.415952 3 1 0 2.610563 -0.418713 0.124147 4 6 0 0.727821 0.553872 0.102960 5 1 0 1.162032 1.508832 0.400995 6 6 0 -0.727821 0.553873 -0.102960 7 6 0 -1.544143 -0.493931 0.067848 8 1 0 -1.162032 1.508832 -0.400995 9 1 0 -2.610563 -0.418712 -0.124147 10 1 0 -1.176860 -1.456185 0.415953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087201 0.000000 3 H 1.086173 1.850287 0.000000 4 C 1.339198 2.123967 2.119219 0.000000 5 H 2.092100 3.075540 2.426997 1.090556 0.000000 6 C 2.502188 2.786773 3.484581 1.470134 2.176571 7 C 3.091266 2.926405 4.155768 2.502188 3.383110 8 H 3.383110 3.776501 4.268920 2.176571 2.458549 9 H 4.155768 3.937775 5.227027 3.484581 4.268920 10 H 2.926405 2.496409 3.937775 2.786773 3.776501 6 7 8 9 10 6 C 0.000000 7 C 1.339198 0.000000 8 H 1.090556 2.092100 0.000000 9 H 2.119219 1.086173 2.426997 0.000000 10 H 2.123967 1.087201 3.075540 1.850287 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543817 -0.493504 -0.074905 2 1 0 1.174946 -1.455757 -0.421327 3 1 0 2.611103 -0.418284 0.112213 4 6 0 0.728284 0.554300 0.099632 5 1 0 1.163853 1.509260 0.395679 6 6 0 -0.728284 0.554300 -0.099632 7 6 0 -1.543817 -0.493504 0.074905 8 1 0 -1.163853 1.509260 -0.395679 9 1 0 -2.611103 -0.418284 -0.112213 10 1 0 -1.174946 -1.455757 0.421327 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5112405 5.5993078 4.5279268 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 104.6008363765 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= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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) = -155.986489692 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000017298 0.000039598 0.000010876 2 1 0.000001320 -0.000006610 0.000000281 3 1 0.000000796 -0.000012699 0.000003002 4 6 0.000022564 -0.000031049 -0.000007148 5 1 -0.000011262 0.000010762 0.000004124 6 6 -0.000022562 -0.000031051 0.000007146 7 6 0.000017299 0.000039598 -0.000010878 8 1 0.000011261 0.000010762 -0.000004122 9 1 -0.000000797 -0.000012699 -0.000003001 10 1 -0.000001321 -0.000006611 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039598 RMS 0.000016301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026000 RMS 0.000009818 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= -9.59D-07 DEPred=-8.77D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.41D-02 DXMaxT set to 3.26D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00355 0.02141 0.02141 0.03109 0.03156 Eigenvalues --- 0.03156 0.03160 0.12875 0.15896 0.15998 Eigenvalues --- 0.16000 0.16000 0.16078 0.20220 0.22001 Eigenvalues --- 0.33614 0.36492 0.36557 0.36792 0.36852 Eigenvalues --- 0.36858 0.38190 0.62093 0.66269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13819 -0.19580 0.03707 0.04192 -0.02139 Iteration 1 RMS(Cart)= 0.00015192 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 0.00001 0.00000 0.00002 0.00002 2.05453 R2 2.05257 0.00000 0.00003 -0.00003 0.00000 2.05257 R3 2.53072 -0.00003 -0.00007 0.00001 -0.00005 2.53066 R4 2.06085 0.00001 0.00001 0.00001 0.00002 2.06087 R5 2.77815 0.00000 0.00006 -0.00004 0.00002 2.77817 R6 2.53072 -0.00003 -0.00007 0.00001 -0.00005 2.53066 R7 2.06085 0.00001 0.00001 0.00001 0.00002 2.06087 R8 2.05257 0.00000 0.00003 -0.00003 0.00000 2.05257 R9 2.05451 0.00001 0.00000 0.00002 0.00002 2.05453 A1 2.03708 -0.00001 -0.00004 -0.00005 -0.00009 2.03700 A2 2.12634 0.00000 -0.00001 -0.00002 -0.00003 2.12631 A3 2.11969 0.00002 0.00005 0.00007 0.00012 2.11982 A4 2.06836 0.00002 0.00008 0.00005 0.00014 2.06850 A5 2.19652 0.00000 -0.00003 -0.00001 -0.00004 2.19649 A6 2.01807 -0.00001 -0.00005 -0.00005 -0.00010 2.01797 A7 2.19652 0.00000 -0.00003 -0.00001 -0.00004 2.19649 A8 2.01807 -0.00001 -0.00005 -0.00005 -0.00010 2.01797 A9 2.06836 0.00002 0.00008 0.00005 0.00014 2.06850 A10 2.11969 0.00002 0.00005 0.00007 0.00012 2.11982 A11 2.12634 0.00000 -0.00001 -0.00002 -0.00003 2.12631 A12 2.03708 -0.00001 -0.00004 -0.00005 -0.00009 2.03700 D1 -3.08295 0.00000 -0.00001 -0.00001 -0.00002 -3.08297 D2 0.03440 0.00000 -0.00002 0.00003 0.00001 0.03441 D3 0.04548 0.00000 -0.00002 0.00004 0.00002 0.04550 D4 -3.12036 0.00000 -0.00003 0.00008 0.00005 -3.12031 D5 0.52841 0.00000 0.00027 -0.00009 0.00017 0.52859 D6 -2.63681 0.00000 0.00026 -0.00005 0.00021 -2.63660 D7 -2.63681 0.00000 0.00026 -0.00005 0.00021 -2.63660 D8 0.48115 0.00000 0.00025 -0.00001 0.00024 0.48139 D9 -3.12036 0.00000 -0.00003 0.00008 0.00005 -3.12031 D10 0.03440 0.00000 -0.00002 0.00003 0.00001 0.03441 D11 0.04548 0.00000 -0.00002 0.00004 0.00002 0.04550 D12 -3.08295 0.00000 -0.00001 -0.00001 -0.00002 -3.08297 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-7.622069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0862 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3392 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0906 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4701 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3392 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0906 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0862 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7161 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8303 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4495 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5082 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.8515 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.627 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.8515 -DE/DX = 0.0 ! ! A8 A(4,6,8) 115.627 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5082 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.4495 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.8303 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.7161 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -176.64 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.9708 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 2.6058 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.7834 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 30.2759 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -151.078 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -151.078 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 27.568 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) -178.7834 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 1.9708 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 2.6058 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -176.64 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544143 -0.493932 -0.067847 2 1 0 1.176859 -1.456186 -0.415952 3 1 0 2.610563 -0.418713 0.124147 4 6 0 0.727821 0.553872 0.102960 5 1 0 1.162032 1.508832 0.400995 6 6 0 -0.727821 0.553873 -0.102960 7 6 0 -1.544143 -0.493931 0.067848 8 1 0 -1.162032 1.508832 -0.400995 9 1 0 -2.610563 -0.418712 -0.124147 10 1 0 -1.176860 -1.456185 0.415953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087201 0.000000 3 H 1.086173 1.850287 0.000000 4 C 1.339198 2.123967 2.119219 0.000000 5 H 2.092100 3.075540 2.426997 1.090556 0.000000 6 C 2.502188 2.786773 3.484581 1.470134 2.176571 7 C 3.091266 2.926405 4.155768 2.502188 3.383110 8 H 3.383110 3.776501 4.268920 2.176571 2.458549 9 H 4.155768 3.937775 5.227027 3.484581 4.268920 10 H 2.926405 2.496409 3.937775 2.786773 3.776501 6 7 8 9 10 6 C 0.000000 7 C 1.339198 0.000000 8 H 1.090556 2.092100 0.000000 9 H 2.119219 1.086173 2.426997 0.000000 10 H 2.123967 1.087201 3.075540 1.850287 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543817 -0.493504 -0.074905 2 1 0 1.174946 -1.455757 -0.421327 3 1 0 2.611103 -0.418284 0.112213 4 6 0 0.728284 0.554300 0.099632 5 1 0 1.163853 1.509260 0.395679 6 6 0 -0.728284 0.554300 -0.099632 7 6 0 -1.543817 -0.493504 0.074905 8 1 0 -1.163853 1.509260 -0.395679 9 1 0 -2.611103 -0.418284 -0.112213 10 1 0 -1.174946 -1.455757 0.421327 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5112405 5.5993078 4.5279268 ********************************************************************** 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 -- -10.19209 -10.19177 -10.18238 -10.18238 -0.79918 Alpha occ. eigenvalues -- -0.72407 -0.61593 -0.52767 -0.48631 -0.43322 Alpha occ. eigenvalues -- -0.42102 -0.36649 -0.34622 -0.30646 -0.23115 Alpha virt. eigenvalues -- -0.02280 0.07814 0.10960 0.12616 0.15051 Alpha virt. eigenvalues -- 0.17860 0.19165 0.21236 0.31482 0.33945 Alpha virt. eigenvalues -- 0.40630 0.47809 0.53655 0.53659 0.57679 Alpha virt. eigenvalues -- 0.58840 0.63465 0.65095 0.67631 0.68810 Alpha virt. eigenvalues -- 0.68897 0.83963 0.85452 0.87347 0.89353 Alpha virt. eigenvalues -- 0.93727 0.95491 0.96271 0.97015 1.08792 Alpha virt. eigenvalues -- 1.16192 1.23221 1.26395 1.50607 1.50679 Alpha virt. eigenvalues -- 1.51669 1.65530 1.75901 1.78409 1.90268 Alpha virt. eigenvalues -- 1.96173 2.00436 2.10564 2.12773 2.21912 Alpha virt. eigenvalues -- 2.25628 2.33135 2.48116 2.51911 2.58984 Alpha virt. eigenvalues -- 2.67199 2.84720 3.04568 4.08050 4.13621 Alpha virt. eigenvalues -- 4.21521 4.45703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035292 0.367146 0.363226 0.662802 -0.052228 -0.039509 2 H 0.367146 0.563135 -0.042039 -0.033872 0.006014 -0.011212 3 H 0.363226 -0.042039 0.562627 -0.023066 -0.007762 0.004694 4 C 0.662802 -0.033872 -0.023066 4.771760 0.362332 0.436630 5 H -0.052228 0.006014 -0.007762 0.362332 0.606083 -0.045738 6 C -0.039509 -0.011212 0.004694 0.436630 -0.045738 4.771760 7 C -0.016959 0.005611 0.000121 -0.039509 0.005276 0.662802 8 H 0.005276 0.000078 -0.000172 -0.045738 -0.004012 0.362332 9 H 0.000121 -0.000117 0.000002 0.004694 -0.000172 -0.023066 10 H 0.005611 0.002270 -0.000117 -0.011212 0.000078 -0.033872 7 8 9 10 1 C -0.016959 0.005276 0.000121 0.005611 2 H 0.005611 0.000078 -0.000117 0.002270 3 H 0.000121 -0.000172 0.000002 -0.000117 4 C -0.039509 -0.045738 0.004694 -0.011212 5 H 0.005276 -0.004012 -0.000172 0.000078 6 C 0.662802 0.362332 -0.023066 -0.033872 7 C 5.035292 -0.052228 0.363226 0.367146 8 H -0.052228 0.606083 -0.007762 0.006014 9 H 0.363226 -0.007762 0.562627 -0.042039 10 H 0.367146 0.006014 -0.042039 0.563135 Mulliken charges: 1 1 C -0.330777 2 H 0.142984 3 H 0.142486 4 C -0.084821 5 H 0.130128 6 C -0.084821 7 C -0.330777 8 H 0.130128 9 H 0.142486 10 H 0.142984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045308 4 C 0.045308 6 C 0.045308 7 C -0.045308 Electronic spatial extent (au): = 306.8757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1206 Z= 0.0000 Tot= 0.1206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9277 YY= -22.7853 ZZ= -27.4373 XY= 0.0000 XZ= 0.6595 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4558 YY= 1.5981 ZZ= -3.0539 XY= 0.0000 XZ= 0.6595 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6227 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3802 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1371 YYZ= 0.0000 XYZ= 1.5580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.2016 YYYY= -93.0242 ZZZZ= -32.8417 XXXY= 0.0000 XXXZ= 5.2711 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.4588 ZZZY= 0.0000 XXYY= -63.4266 XXZZ= -58.5280 YYZZ= -22.0077 XXYZ= 0.0000 YYXZ= 0.2268 ZZXY= 0.0000 N-N= 1.046008363765D+02 E-N=-5.696592533868D+02 KE= 1.543937380551D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C4H6|FV611|13-Mar- 2014|0||# opt freq rb3lyp/6-31g(d) geom=connectivity||Cis-butadiene - Optimisation - HF||0,1|C,1.5441427564,-0.4939319156,-0.0678471552|H,1. 1768589861,-1.4561855147,-0.4159521004|H,2.6105627943,-0.418712842,0.1 241468321|C,0.7278206464,0.5538722705,0.1029596319|H,1.162032206,1.508 8315111,0.4009949505|C,-0.7278207996,0.5538725491,-0.1029596186|C,-1.5 441433435,-0.4939312421,0.0678475127|H,-1.1620319447,1.5088318687,-0.4 009952875|H,-2.6105633457,-0.4187118083,-0.124146528|H,-1.1768599557,- 1.4561848766,0.4159527626||Version=EM64W-G09RevD.01|State=1-A|HF=-155. 9864897|RMSD=2.372e-009|RMSF=1.630e-005|Dipole=0.,0.0474651,0.|Quadrup ole=1.0777641,1.1881735,-2.2659377,0.0000001,0.5056528,-0.0000007|PG=C 01 [X(C4H6)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 18:22:39 2014. 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_DFT_optfreq.chk" --------------------------------- Cis-butadiene - Optimisation - HF --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5441427564,-0.4939319156,-0.0678471552 H,0,1.1768589861,-1.4561855147,-0.4159521004 H,0,2.6105627943,-0.418712842,0.1241468321 C,0,0.7278206464,0.5538722705,0.1029596319 H,0,1.162032206,1.5088315111,0.4009949505 C,0,-0.7278207996,0.5538725491,-0.1029596186 C,0,-1.5441433435,-0.4939312421,0.0678475127 H,0,-1.1620319447,1.5088318687,-0.4009952875 H,0,-2.6105633457,-0.4187118083,-0.124146528 H,0,-1.1768599557,-1.4561848766,0.4159527626 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0862 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3392 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4701 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3392 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.7161 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8303 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4495 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.5082 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.8515 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.627 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.8515 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 115.627 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.5082 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.4495 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 121.8303 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 116.7161 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -176.64 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.9708 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 2.6058 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -178.7834 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 30.2759 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -151.078 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -151.078 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 27.568 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,9) -178.7834 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 1.9708 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 2.6058 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -176.64 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 1.544143 -0.493932 -0.067847 2 1 0 1.176859 -1.456186 -0.415952 3 1 0 2.610563 -0.418713 0.124147 4 6 0 0.727821 0.553872 0.102960 5 1 0 1.162032 1.508832 0.400995 6 6 0 -0.727821 0.553873 -0.102960 7 6 0 -1.544143 -0.493931 0.067848 8 1 0 -1.162032 1.508832 -0.400995 9 1 0 -2.610563 -0.418712 -0.124147 10 1 0 -1.176860 -1.456185 0.415953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087201 0.000000 3 H 1.086173 1.850287 0.000000 4 C 1.339198 2.123967 2.119219 0.000000 5 H 2.092100 3.075540 2.426997 1.090556 0.000000 6 C 2.502188 2.786773 3.484581 1.470134 2.176571 7 C 3.091266 2.926405 4.155768 2.502188 3.383110 8 H 3.383110 3.776501 4.268920 2.176571 2.458549 9 H 4.155768 3.937775 5.227027 3.484581 4.268920 10 H 2.926405 2.496409 3.937775 2.786773 3.776501 6 7 8 9 10 6 C 0.000000 7 C 1.339198 0.000000 8 H 1.090556 2.092100 0.000000 9 H 2.119219 1.086173 2.426997 0.000000 10 H 2.123967 1.087201 3.075540 1.850287 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543817 -0.493504 -0.074905 2 1 0 1.174946 -1.455757 -0.421327 3 1 0 2.611103 -0.418284 0.112213 4 6 0 0.728284 0.554300 0.099632 5 1 0 1.163853 1.509260 0.395679 6 6 0 -0.728284 0.554300 -0.099632 7 6 0 -1.543817 -0.493504 0.074905 8 1 0 -1.163853 1.509260 -0.395679 9 1 0 -2.611103 -0.418284 -0.112213 10 1 0 -1.174946 -1.455757 0.421327 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5112405 5.5993078 4.5279268 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 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 104.6008363765 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= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383602. 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) = -155.986489692 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -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 canonical form, NReq=4349966. 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= 7.12D+01 7.31D+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= 5.31D+00 6.58D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 4.45D-02 6.12D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 5.67D-05 1.59D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.37D-08 3.60D-05. 9 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.81D-11 9.26D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 9.21D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 162 with 33 vectors. Isotropic polarizability for W= 0.000000 41.12 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 -- -10.19209 -10.19177 -10.18238 -10.18238 -0.79918 Alpha occ. eigenvalues -- -0.72407 -0.61593 -0.52767 -0.48631 -0.43322 Alpha occ. eigenvalues -- -0.42102 -0.36649 -0.34622 -0.30646 -0.23115 Alpha virt. eigenvalues -- -0.02280 0.07814 0.10960 0.12616 0.15051 Alpha virt. eigenvalues -- 0.17860 0.19165 0.21236 0.31482 0.33945 Alpha virt. eigenvalues -- 0.40630 0.47809 0.53655 0.53659 0.57679 Alpha virt. eigenvalues -- 0.58840 0.63465 0.65095 0.67631 0.68810 Alpha virt. eigenvalues -- 0.68897 0.83963 0.85452 0.87347 0.89353 Alpha virt. eigenvalues -- 0.93727 0.95491 0.96271 0.97015 1.08792 Alpha virt. eigenvalues -- 1.16192 1.23221 1.26395 1.50607 1.50679 Alpha virt. eigenvalues -- 1.51669 1.65530 1.75901 1.78409 1.90268 Alpha virt. eigenvalues -- 1.96173 2.00436 2.10564 2.12773 2.21912 Alpha virt. eigenvalues -- 2.25628 2.33135 2.48116 2.51911 2.58984 Alpha virt. eigenvalues -- 2.67199 2.84720 3.04568 4.08050 4.13621 Alpha virt. eigenvalues -- 4.21521 4.45703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035292 0.367146 0.363226 0.662802 -0.052228 -0.039509 2 H 0.367146 0.563135 -0.042039 -0.033872 0.006014 -0.011212 3 H 0.363226 -0.042039 0.562627 -0.023066 -0.007762 0.004694 4 C 0.662802 -0.033872 -0.023066 4.771760 0.362332 0.436630 5 H -0.052228 0.006014 -0.007762 0.362332 0.606083 -0.045738 6 C -0.039509 -0.011212 0.004694 0.436630 -0.045738 4.771760 7 C -0.016959 0.005611 0.000121 -0.039509 0.005276 0.662802 8 H 0.005276 0.000078 -0.000172 -0.045738 -0.004012 0.362332 9 H 0.000121 -0.000117 0.000002 0.004694 -0.000172 -0.023066 10 H 0.005611 0.002270 -0.000117 -0.011212 0.000078 -0.033872 7 8 9 10 1 C -0.016959 0.005276 0.000121 0.005611 2 H 0.005611 0.000078 -0.000117 0.002270 3 H 0.000121 -0.000172 0.000002 -0.000117 4 C -0.039509 -0.045738 0.004694 -0.011212 5 H 0.005276 -0.004012 -0.000172 0.000078 6 C 0.662802 0.362332 -0.023066 -0.033872 7 C 5.035292 -0.052228 0.363226 0.367146 8 H -0.052228 0.606083 -0.007762 0.006014 9 H 0.363226 -0.007762 0.562627 -0.042039 10 H 0.367146 0.006014 -0.042039 0.563135 Mulliken charges: 1 1 C -0.330777 2 H 0.142984 3 H 0.142486 4 C -0.084821 5 H 0.130128 6 C -0.084821 7 C -0.330777 8 H 0.130128 9 H 0.142486 10 H 0.142984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045308 4 C 0.045308 6 C 0.045308 7 C -0.045308 APT charges: 1 1 C -0.106184 2 H 0.028033 3 H 0.025361 4 C 0.057832 5 H -0.005042 6 C 0.057832 7 C -0.106184 8 H -0.005042 9 H 0.025361 10 H 0.028033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052790 4 C 0.052790 6 C 0.052790 7 C -0.052790 Electronic spatial extent (au): = 306.8757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1206 Z= 0.0000 Tot= 0.1206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9277 YY= -22.7853 ZZ= -27.4373 XY= 0.0000 XZ= 0.6595 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4558 YY= 1.5981 ZZ= -3.0539 XY= 0.0000 XZ= 0.6595 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6227 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3801 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1371 YYZ= 0.0000 XYZ= 1.5580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.2016 YYYY= -93.0242 ZZZZ= -32.8417 XXXY= 0.0000 XXXZ= 5.2711 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.4588 ZZZY= 0.0000 XXYY= -63.4266 XXZZ= -58.5280 YYZZ= -22.0077 XXYZ= 0.0000 YYXZ= 0.2268 ZZXY= 0.0000 N-N= 1.046008363765D+02 E-N=-5.696592533069D+02 KE= 1.543937380426D+02 Exact polarizability: 60.702 0.000 44.673 0.711 0.000 17.993 Approx polarizability: 87.316 0.000 70.220 -0.976 0.000 24.983 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.4785 -0.0008 -0.0007 -0.0007 1.9111 16.2780 Low frequencies --- 154.7451 275.7405 478.1048 Diagonal vibrational polarizability: 0.8533208 0.6519097 3.8064911 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 -- 154.7430 275.7405 478.1040 Red. masses -- 1.5193 2.5203 1.3392 Frc consts -- 0.0214 0.1129 0.1804 IR Inten -- 0.1275 0.0014 10.4046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.08 0.23 0.07 -0.01 0.04 -0.02 0.04 2 1 -0.05 -0.15 0.45 0.47 -0.05 0.07 0.25 0.01 -0.28 3 1 0.02 0.04 -0.11 0.22 0.37 -0.05 -0.04 0.02 0.48 4 6 0.02 0.03 -0.12 0.01 -0.10 -0.02 -0.05 -0.06 -0.08 5 1 0.08 0.10 -0.47 -0.11 -0.03 -0.07 -0.09 -0.15 0.28 6 6 -0.02 0.03 0.12 -0.01 -0.10 0.02 -0.05 0.06 -0.08 7 6 0.01 -0.03 -0.08 -0.23 0.07 0.01 0.04 0.02 0.04 8 1 -0.08 0.10 0.47 0.11 -0.03 0.07 -0.09 0.15 0.28 9 1 -0.02 0.04 0.11 -0.22 0.37 0.05 -0.04 -0.02 0.48 10 1 0.05 -0.15 -0.45 -0.47 -0.05 -0.07 0.25 -0.01 -0.28 4 5 6 A A A Frequencies -- 613.8752 757.1634 892.5460 Red. masses -- 1.7529 1.6673 2.0703 Frc consts -- 0.3892 0.5632 0.9717 IR Inten -- 5.1035 2.7740 0.4111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.02 -0.02 0.02 -0.01 0.14 -0.03 0.00 2 1 -0.33 0.23 -0.20 -0.14 -0.04 0.28 -0.29 0.10 0.08 3 1 -0.07 -0.37 0.26 0.07 0.10 -0.58 0.19 -0.53 -0.09 4 6 0.09 0.14 -0.04 -0.03 -0.03 0.16 0.16 0.06 0.03 5 1 -0.05 0.13 0.19 -0.06 0.07 -0.11 0.11 0.06 0.09 6 6 0.09 -0.14 -0.04 0.03 -0.03 -0.16 -0.16 0.06 -0.03 7 6 -0.05 -0.04 0.02 0.02 0.02 0.01 -0.14 -0.03 0.00 8 1 -0.05 -0.13 0.19 0.06 0.07 0.11 -0.11 0.06 -0.09 9 1 -0.07 0.37 0.26 -0.07 0.10 0.58 -0.19 -0.53 0.09 10 1 -0.33 -0.23 -0.20 0.14 -0.04 -0.28 0.29 0.10 -0.08 7 8 9 A A A Frequencies -- 934.0647 934.7237 1025.4939 Red. masses -- 1.3983 1.3591 1.1108 Frc consts -- 0.7188 0.6996 0.6883 IR Inten -- 3.8290 70.2300 1.1441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.12 -0.02 -0.03 0.11 -0.02 -0.01 0.00 2 1 0.06 0.16 -0.48 0.06 0.14 -0.46 0.05 -0.14 0.29 3 1 0.09 0.09 -0.45 0.08 0.12 -0.48 0.00 0.15 -0.18 4 6 0.02 0.02 -0.05 0.01 0.01 -0.04 0.03 0.02 -0.05 5 1 0.01 0.00 0.03 -0.01 0.00 0.03 0.04 -0.17 0.55 6 6 -0.02 0.02 0.05 0.01 -0.01 -0.04 -0.03 0.02 0.05 7 6 0.00 -0.04 -0.12 -0.02 0.03 0.11 0.02 -0.01 0.00 8 1 -0.01 0.00 -0.03 -0.01 0.00 0.03 -0.04 -0.17 -0.55 9 1 -0.09 0.09 0.45 0.08 -0.12 -0.48 0.00 0.15 0.18 10 1 -0.06 0.16 0.48 0.06 -0.14 -0.46 -0.05 -0.14 -0.29 10 11 12 A A A Frequencies -- 1036.9418 1076.3912 1114.9903 Red. masses -- 1.0860 1.4676 1.5900 Frc consts -- 0.6880 1.0018 1.1646 IR Inten -- 24.9786 0.0199 6.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.06 -0.02 -0.12 -0.01 -0.02 2 1 0.07 0.09 -0.34 0.33 -0.17 -0.08 0.30 -0.17 0.00 3 1 -0.04 -0.04 0.23 -0.05 0.22 0.06 -0.17 0.46 0.12 4 6 -0.01 -0.01 0.06 0.08 0.06 0.08 0.08 0.07 0.00 5 1 0.11 0.12 -0.54 0.51 -0.06 -0.14 0.29 -0.05 0.08 6 6 -0.01 0.01 0.06 -0.08 0.06 -0.08 0.08 -0.07 0.00 7 6 -0.01 0.00 0.00 0.02 -0.06 0.02 -0.12 0.01 -0.02 8 1 0.11 -0.12 -0.54 -0.51 -0.06 0.14 0.29 0.05 0.08 9 1 -0.04 0.04 0.23 0.05 0.22 -0.06 -0.17 -0.46 0.12 10 1 0.07 -0.09 -0.34 -0.33 -0.17 0.08 0.30 0.17 0.00 13 14 15 A A A Frequencies -- 1324.0178 1358.5682 1458.1783 Red. masses -- 1.2771 1.2934 1.1604 Frc consts -- 1.3190 1.4065 1.4537 IR Inten -- 0.3601 0.1235 1.2679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.02 -0.01 -0.08 -0.02 0.01 -0.03 -0.01 2 1 -0.27 0.20 0.02 0.29 -0.20 -0.01 -0.40 0.15 -0.02 3 1 -0.01 0.05 0.02 0.00 -0.04 -0.01 -0.06 0.46 0.12 4 6 -0.02 -0.06 -0.03 0.03 0.07 0.02 0.05 -0.06 0.00 5 1 0.52 -0.32 0.00 -0.51 0.33 0.02 -0.26 0.09 -0.02 6 6 -0.02 0.06 -0.03 -0.03 0.07 -0.02 0.05 0.06 0.00 7 6 0.00 -0.09 0.02 0.01 -0.08 0.02 0.01 0.03 -0.01 8 1 0.52 0.32 0.00 0.51 0.33 -0.02 -0.26 -0.09 -0.02 9 1 -0.01 -0.05 0.02 0.00 -0.04 0.01 -0.06 -0.46 0.12 10 1 -0.27 -0.20 0.02 -0.29 -0.20 0.01 -0.40 -0.15 -0.02 16 17 18 A A A Frequencies -- 1486.0464 1695.8650 1720.2297 Red. masses -- 1.2731 4.7516 3.7031 Frc consts -- 1.6564 8.0514 6.4564 IR Inten -- 6.4825 1.6661 2.0624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.18 -0.20 -0.03 -0.15 0.18 0.03 2 1 -0.39 0.14 -0.03 -0.43 0.00 -0.01 0.34 0.01 0.06 3 1 -0.07 0.51 0.14 0.15 0.29 0.07 -0.12 -0.29 -0.12 4 6 0.10 -0.03 0.00 -0.26 0.17 0.02 0.16 -0.20 -0.02 5 1 -0.16 0.10 -0.01 0.18 -0.02 0.07 -0.38 0.03 -0.06 6 6 -0.10 -0.03 0.00 0.26 0.17 -0.02 0.16 0.20 -0.02 7 6 0.00 -0.03 0.01 -0.18 -0.20 0.03 -0.15 -0.18 0.03 8 1 0.16 0.10 0.01 -0.18 -0.02 -0.07 -0.38 -0.03 -0.06 9 1 0.07 0.51 -0.14 -0.15 0.29 -0.07 -0.12 0.29 -0.12 10 1 0.39 0.14 0.03 0.43 0.00 0.01 0.34 -0.01 0.06 19 20 21 A A A Frequencies -- 3141.8495 3154.6770 3165.4319 Red. masses -- 1.0843 1.0790 1.0626 Frc consts -- 6.3061 6.3265 6.2732 IR Inten -- 12.5868 35.8878 6.6288 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.04 0.01 2 1 0.01 0.02 0.01 0.07 0.16 0.06 -0.19 -0.47 -0.17 3 1 -0.11 -0.01 -0.02 -0.25 -0.02 -0.04 0.44 0.04 0.08 4 6 -0.02 -0.05 -0.02 -0.02 -0.05 -0.01 0.00 -0.01 0.00 5 1 0.28 0.61 0.19 0.26 0.55 0.17 0.03 0.08 0.02 6 6 -0.02 0.05 -0.02 0.02 -0.05 0.01 0.00 0.01 0.00 7 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.01 8 1 0.28 -0.61 0.19 -0.26 0.55 -0.17 0.03 -0.08 0.02 9 1 -0.11 0.01 -0.02 0.25 -0.02 0.04 0.44 -0.04 0.08 10 1 0.01 -0.02 0.01 -0.07 0.16 -0.06 -0.19 0.47 -0.17 22 23 24 A A A Frequencies -- 3169.5586 3245.6878 3247.9614 Red. masses -- 1.0699 1.1162 1.1165 Frc consts -- 6.3326 6.9281 6.9398 IR Inten -- 0.1242 23.1110 8.7868 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 -0.06 -0.04 -0.02 -0.06 -0.04 -0.02 2 1 0.18 0.44 0.16 0.15 0.40 0.14 0.15 0.41 0.15 3 1 -0.39 -0.04 -0.07 0.52 0.03 0.09 0.52 0.03 0.09 4 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.12 -0.25 -0.08 0.03 0.06 0.02 0.03 0.06 0.02 6 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.02 -0.04 0.01 -0.06 0.04 -0.02 0.06 -0.04 0.02 8 1 0.12 -0.25 0.08 0.03 -0.06 0.02 -0.03 0.06 -0.02 9 1 0.39 -0.04 0.07 0.52 -0.03 0.09 -0.52 0.03 -0.09 10 1 -0.18 0.44 -0.16 0.15 -0.40 0.14 -0.15 0.41 -0.15 ------------------- - 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 -- 83.89759 322.31505 398.58003 X 0.99998 0.00000 0.00582 Y 0.00000 1.00000 0.00000 Z -0.00582 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03238 0.26872 0.21731 Rotational constants (GHZ): 21.51124 5.59931 4.52793 Zero-point vibrational energy 224077.6 (Joules/Mol) 53.55583 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.64 396.73 687.88 883.23 1089.39 (Kelvin) 1284.17 1343.91 1344.86 1475.46 1491.93 1548.68 1604.22 1904.96 1954.67 2097.99 2138.09 2439.97 2475.02 4520.42 4538.87 4554.34 4560.28 4669.82 4673.09 Zero-point correction= 0.085347 (Hartree/Particle) Thermal correction to Energy= 0.090051 Thermal correction to Enthalpy= 0.090996 Thermal correction to Gibbs Free Energy= 0.058640 Sum of electronic and zero-point Energies= -155.901143 Sum of electronic and thermal Energies= -155.896438 Sum of electronic and thermal Enthalpies= -155.895494 Sum of electronic and thermal Free Energies= -155.927850 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.508 15.774 68.098 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.892 Vibrational 54.731 9.813 6.322 Vibration 1 0.620 1.897 2.613 Vibration 2 0.677 1.718 1.560 Vibration 3 0.835 1.299 0.715 Vibration 4 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.106547D-26 -26.972457 -62.106378 Total V=0 0.192395D+13 12.284193 28.285399 Vib (Bot) 0.183574D-38 -38.736189 -89.193370 Vib (Bot) 1 0.130854D+01 0.116787 0.268912 Vib (Bot) 2 0.698814D+00 -0.155639 -0.358371 Vib (Bot) 3 0.350380D+00 -0.455460 -1.048736 Vib (Bot) 4 0.239764D+00 -0.620216 -1.428100 Vib (V=0) 0.331483D+01 0.520462 1.198407 Vib (V=0) 1 0.190081D+01 0.278939 0.642281 Vib (V=0) 2 0.135927D+01 0.133305 0.306946 Vib (V=0) 3 0.111055D+01 0.045537 0.104852 Vib (V=0) 4 0.105451D+01 0.023053 0.053081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.371637D+05 4.570119 10.523088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017302 0.000039597 0.000010876 2 1 0.000001321 -0.000006610 0.000000281 3 1 0.000000799 -0.000012699 0.000003003 4 6 0.000022557 -0.000031045 -0.000007147 5 1 -0.000011262 0.000010759 0.000004123 6 6 -0.000022556 -0.000031048 0.000007145 7 6 0.000017303 0.000039597 -0.000010878 8 1 0.000011262 0.000010759 -0.000004122 9 1 -0.000000799 -0.000012699 -0.000003002 10 1 -0.000001322 -0.000006610 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039597 RMS 0.000016300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026000 RMS 0.000009817 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 --- 0.00335 0.02390 0.02394 0.03012 0.03065 Eigenvalues --- 0.03932 0.03994 0.10662 0.10912 0.11309 Eigenvalues --- 0.11319 0.13381 0.13675 0.17359 0.17405 Eigenvalues --- 0.34368 0.35210 0.35387 0.36167 0.36374 Eigenvalues --- 0.36553 0.36658 0.61625 0.62937 Angle between quadratic step and forces= 57.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018175 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 0.00001 0.00000 0.00002 0.00002 2.05454 R2 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R3 2.53072 -0.00003 0.00000 -0.00006 -0.00006 2.53066 R4 2.06085 0.00001 0.00000 0.00002 0.00002 2.06087 R5 2.77815 0.00000 0.00000 0.00002 0.00002 2.77817 R6 2.53072 -0.00003 0.00000 -0.00006 -0.00006 2.53066 R7 2.06085 0.00001 0.00000 0.00002 0.00002 2.06087 R8 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R9 2.05451 0.00001 0.00000 0.00002 0.00002 2.05454 A1 2.03708 -0.00001 0.00000 -0.00010 -0.00010 2.03698 A2 2.12634 0.00000 0.00000 -0.00005 -0.00005 2.12629 A3 2.11969 0.00002 0.00000 0.00015 0.00015 2.11985 A4 2.06836 0.00002 0.00000 0.00014 0.00014 2.06850 A5 2.19652 0.00000 0.00000 -0.00004 -0.00004 2.19649 A6 2.01807 -0.00001 0.00000 -0.00011 -0.00011 2.01796 A7 2.19652 0.00000 0.00000 -0.00004 -0.00004 2.19649 A8 2.01807 -0.00001 0.00000 -0.00011 -0.00011 2.01796 A9 2.06836 0.00002 0.00000 0.00014 0.00014 2.06850 A10 2.11969 0.00002 0.00000 0.00015 0.00015 2.11985 A11 2.12634 0.00000 0.00000 -0.00005 -0.00005 2.12629 A12 2.03708 -0.00001 0.00000 -0.00010 -0.00010 2.03698 D1 -3.08295 0.00000 0.00000 0.00001 0.00001 -3.08294 D2 0.03440 0.00000 0.00000 0.00002 0.00002 0.03441 D3 0.04548 0.00000 0.00000 0.00002 0.00002 0.04550 D4 -3.12036 0.00000 0.00000 0.00003 0.00003 -3.12033 D5 0.52841 0.00000 0.00000 0.00024 0.00024 0.52865 D6 -2.63681 0.00000 0.00000 0.00025 0.00025 -2.63656 D7 -2.63681 0.00000 0.00000 0.00025 0.00025 -2.63656 D8 0.48115 0.00000 0.00000 0.00027 0.00027 0.48142 D9 -3.12036 0.00000 0.00000 0.00003 0.00003 -3.12033 D10 0.03440 0.00000 0.00000 0.00002 0.00002 0.03441 D11 0.04548 0.00000 0.00000 0.00002 0.00002 0.04550 D12 -3.08295 0.00000 0.00000 0.00001 0.00001 -3.08294 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-9.594982D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0862 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3392 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0906 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4701 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3392 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0906 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0862 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7161 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8303 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4495 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5082 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.8515 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.627 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.8515 -DE/DX = 0.0 ! ! A8 A(4,6,8) 115.627 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5082 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.4495 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.8303 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.7161 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -176.64 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.9708 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 2.6058 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.7834 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 30.2759 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -151.078 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -151.078 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 27.568 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) -178.7834 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 1.9708 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 2.6058 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -176.64 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C4H6|FV611|13-Mar- 2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Cis-butadiene - Optimisation - HF||0,1|C,1.5441427564,-0.49393 19156,-0.0678471552|H,1.1768589861,-1.4561855147,-0.4159521004|H,2.610 5627943,-0.418712842,0.1241468321|C,0.7278206464,0.5538722705,0.102959 6319|H,1.162032206,1.5088315111,0.4009949505|C,-0.7278207996,0.5538725 491,-0.1029596186|C,-1.5441433435,-0.4939312421,0.0678475127|H,-1.1620 319447,1.5088318687,-0.4009952875|H,-2.6105633457,-0.4187118083,-0.124 146528|H,-1.1768599557,-1.4561848766,0.4159527626||Version=EM64W-G09Re vD.01|State=1-A|HF=-155.9864897|RMSD=5.205e-010|RMSF=1.630e-005|ZeroPo int=0.0853467|Thermal=0.0900513|Dipole=0.,0.0474652,0.|DipoleDeriv=-0. 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2008751,0.00862183,0.08387093,-0.27286051,0.08590312,-0.00369455,-0.00 157938,0.00351382,-0.00096943,0.00127678,-0.00014306,-0.09123124,0.291 91051,0.00073545,0.00169197,0.00026901,0.00048439,-0.00048067,0.000134 66,-0.00005078,-0.00041596,0.00006823,0.00312895,-0.00329791,-0.006646 17,-0.00040738,-0.00020614,0.00023744,-0.00551359,0.00387229,0.0033096 7,-0.03455412,0.08775179,-0.06733764,-0.00067354,0.00256154,0.01123006 ,-0.00093528,0.00433637,0.00096834,0.03778590,-0.09581327,0.05776641|| 0.00001730,-0.00003960,-0.00001088,-0.00000132,0.00000661,-0.00000028, -0.00000080,0.00001270,-0.00000300,-0.00002256,0.00003105,0.00000715,0 .00001126,-0.00001076,-0.00000412,0.00002256,0.00003105,-0.00000715,-0 .00001730,-0.00003960,0.00001088,-0.00001126,-0.00001076,0.00000412,0. 00000080,0.00001270,0.00000300,0.00000132,0.00000661,0.00000028|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 18:23:01 2014.