Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1400. 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 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ht1010\Desktop\da\2.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -1.52722 -0.49908 H 0. -1.14785 -1.50299 H 0. -2.59514 -0.39774 C 0. -0.73925 0.55984 H 0. -1.18921 1.53614 C 0. 0.73925 0.55984 H 0. 1.18921 1.53614 C 0. 1.52722 -0.49908 H 0. 1.14785 -1.50299 H 0. 2.59514 -0.39774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 estimate D2E/DX2 ! ! R2 R(1,3) 1.0727 estimate D2E/DX2 ! ! R3 R(1,4) 1.3199 estimate D2E/DX2 ! ! R4 R(4,5) 1.075 estimate D2E/DX2 ! ! R5 R(4,6) 1.4785 estimate D2E/DX2 ! ! R6 R(6,7) 1.075 estimate D2E/DX2 ! ! R7 R(6,8) 1.3199 estimate D2E/DX2 ! ! R8 R(8,9) 1.0732 estimate D2E/DX2 ! ! R9 R(8,10) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.1221 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6447 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.2333 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.6017 estimate D2E/DX2 ! ! A5 A(1,4,6) 126.6541 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.7442 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.7442 estimate D2E/DX2 ! ! A8 A(4,6,8) 126.6541 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.6017 estimate D2E/DX2 ! ! A10 A(6,8,9) 122.6447 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.2333 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.1221 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.527222 -0.499075 2 1 0 0.000000 -1.147851 -1.502985 3 1 0 0.000000 -2.595138 -0.397736 4 6 0 0.000000 -0.739251 0.559839 5 1 0 0.000000 -1.189213 1.536141 6 6 0 0.000000 0.739251 0.559839 7 1 0 0.000000 1.189213 1.536141 8 6 0 0.000000 1.527222 -0.499075 9 1 0 0.000000 1.147851 -1.502985 10 1 0 0.000000 2.595138 -0.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.072713 1.821048 0.000000 4 C 1.319923 2.102902 2.088364 0.000000 5 H 2.063094 3.039408 2.390922 1.075003 0.000000 6 C 2.501639 2.795782 3.469164 1.478502 2.161514 7 H 3.394279 3.833818 4.249846 2.161514 2.378426 8 C 3.054444 2.857246 4.123605 2.501639 3.394279 9 H 2.857246 2.295702 3.902761 2.795782 3.833818 10 H 4.123605 3.902761 5.190275 3.469164 4.249846 6 7 8 9 10 6 C 0.000000 7 H 1.075003 0.000000 8 C 1.319923 2.063094 0.000000 9 H 2.102902 3.039408 1.073200 0.000000 10 H 2.088364 2.390922 1.072713 1.821048 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.527222 -0.499075 2 1 0 0.000000 1.147851 -1.502985 3 1 0 0.000000 2.595138 -0.397736 4 6 0 0.000000 0.739251 0.559839 5 1 0 0.000000 1.189213 1.536141 6 6 0 0.000000 -0.739251 0.559839 7 1 0 0.000000 -1.189213 1.536141 8 6 0 0.000000 -1.527222 -0.499075 9 1 0 0.000000 -1.147851 -1.502985 10 1 0 0.000000 -2.595138 -0.397736 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601377 5.7315582 4.5409551 Standard basis: 6-31G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4963058360 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 48 RedAO= T EigKep= 3.22D-03 NBF= 20 4 4 20 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 4 20 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1590764. 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) = -155.951730291 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18447 -10.18428 -10.17254 -10.17253 -0.80723 Alpha occ. eigenvalues -- -0.73523 -0.62073 -0.53149 -0.49582 -0.44419 Alpha occ. eigenvalues -- -0.42216 -0.36379 -0.34588 -0.32193 -0.23193 Alpha virt. eigenvalues -- -0.02533 0.09970 0.10629 0.11838 0.15553 Alpha virt. eigenvalues -- 0.19725 0.20779 0.21321 0.31380 0.34398 Alpha virt. eigenvalues -- 0.44080 0.48118 0.52835 0.56041 0.60137 Alpha virt. eigenvalues -- 0.60306 0.64579 0.66906 0.69387 0.72794 Alpha virt. eigenvalues -- 0.73606 0.87665 0.87717 0.91429 0.93760 Alpha virt. eigenvalues -- 0.97420 0.99905 1.02920 1.11665 1.14098 Alpha virt. eigenvalues -- 1.21813 1.28594 1.51387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033166 0.372641 0.365085 0.637364 -0.058052 -0.049626 2 H 0.372641 0.579475 -0.042394 -0.037108 0.006066 -0.013182 3 H 0.365085 -0.042394 0.574845 -0.020945 -0.008473 0.005120 4 C 0.637364 -0.037108 -0.020945 4.800702 0.366701 0.426099 5 H -0.058052 0.006066 -0.008473 0.366701 0.616416 -0.038834 6 C -0.049626 -0.013182 0.005120 0.426099 -0.038834 4.800702 7 H 0.006499 0.000098 -0.000191 -0.038834 -0.006164 0.366701 8 C -0.020176 0.005032 0.000121 -0.049626 0.006499 0.637364 9 H 0.005032 0.004036 -0.000122 -0.013182 0.000098 -0.037108 10 H 0.000121 -0.000122 0.000001 0.005120 -0.000191 -0.020945 7 8 9 10 1 C 0.006499 -0.020176 0.005032 0.000121 2 H 0.000098 0.005032 0.004036 -0.000122 3 H -0.000191 0.000121 -0.000122 0.000001 4 C -0.038834 -0.049626 -0.013182 0.005120 5 H -0.006164 0.006499 0.000098 -0.000191 6 C 0.366701 0.637364 -0.037108 -0.020945 7 H 0.616416 -0.058052 0.006066 -0.008473 8 C -0.058052 5.033166 0.372641 0.365085 9 H 0.006066 0.372641 0.579475 -0.042394 10 H -0.008473 0.365085 -0.042394 0.574845 Mulliken charges: 1 1 C -0.292055 2 H 0.125459 3 H 0.126954 4 C -0.076290 5 H 0.115933 6 C -0.076290 7 H 0.115933 8 C -0.292055 9 H 0.125459 10 H 0.126954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039642 4 C 0.039642 6 C 0.039642 8 C -0.039642 Electronic spatial extent (au): = 303.6952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1042 Tot= 0.1042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8502 YY= -22.8821 ZZ= -22.5633 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4183 YY= 1.5498 ZZ= 1.8686 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3614 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1727 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1277 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6831 YYYY= -260.6642 ZZZZ= -93.8491 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.8498 XXZZ= -22.6129 YYZZ= -62.6717 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054963058360D+02 E-N=-5.721492748321D+02 KE= 1.552597485718D+02 Symmetry A1 KE= 7.655829996187D+01 Symmetry A2 KE= 2.278609969430D+00 Symmetry B1 KE= 1.981760337081D+00 Symmetry B2 KE= 7.444107830346D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.012447997 -0.014272831 2 1 0.000000000 0.002952073 -0.009251870 3 1 0.000000000 -0.009219589 0.000100249 4 6 0.000000000 0.022503434 0.014142378 5 1 0.000000000 -0.003944353 0.009282074 6 6 0.000000000 -0.022503434 0.014142378 7 1 0.000000000 0.003944353 0.009282074 8 6 0.000000000 0.012447997 -0.014272831 9 1 0.000000000 -0.002952073 -0.009251870 10 1 0.000000000 0.009219589 0.000100249 ------------------------------------------------------------------- Cartesian Forces: Max 0.022503434 RMS 0.009473174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029965200 RMS 0.008467922 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 --- 0.01050 0.02135 0.02135 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34742 0.36605 0.36605 0.36829 0.36829 Eigenvalues --- 0.36889 0.36889 0.61950 0.61950 RFO step: Lambda=-4.43421075D-03 EMin= 1.05032450D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02798105 RMS(Int)= 0.00005362 Iteration 2 RMS(Cart)= 0.00016704 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.00970 0.00000 0.02602 0.02602 2.05407 R2 2.02713 0.00919 0.00000 0.02461 0.02461 2.05174 R3 2.49429 0.02997 0.00000 0.04803 0.04803 2.54232 R4 2.03146 0.01008 0.00000 0.02721 0.02721 2.05867 R5 2.79396 0.00016 0.00000 0.00044 0.00044 2.79441 R6 2.03146 0.01008 0.00000 0.02721 0.02721 2.05867 R7 2.49429 0.02997 0.00000 0.04803 0.04803 2.54232 R8 2.02805 0.00970 0.00000 0.02602 0.02602 2.05407 R9 2.02713 0.00919 0.00000 0.02461 0.02461 2.05174 A1 2.02671 -0.00087 0.00000 -0.00526 -0.00526 2.02145 A2 2.14055 0.00017 0.00000 0.00102 0.00102 2.14157 A3 2.11592 0.00070 0.00000 0.00425 0.00425 2.12017 A4 2.06999 -0.00047 0.00000 -0.00161 -0.00161 2.06838 A5 2.21053 0.00156 0.00000 0.00697 0.00697 2.21750 A6 2.00266 -0.00109 0.00000 -0.00536 -0.00536 1.99731 A7 2.00266 -0.00109 0.00000 -0.00536 -0.00536 1.99731 A8 2.21053 0.00156 0.00000 0.00697 0.00697 2.21750 A9 2.06999 -0.00047 0.00000 -0.00161 -0.00161 2.06838 A10 2.14055 0.00017 0.00000 0.00102 0.00102 2.14157 A11 2.11592 0.00070 0.00000 0.00425 0.00425 2.12017 A12 2.02671 -0.00087 0.00000 -0.00526 -0.00526 2.02145 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.029965 0.000450 NO RMS Force 0.008468 0.000300 NO Maximum Displacement 0.067042 0.001800 NO RMS Displacement 0.028074 0.001200 NO Predicted change in Energy=-2.236864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.550018 -0.505734 2 1 0 0.000000 -1.173915 -1.525561 3 1 0 0.000000 -2.630615 -0.400216 4 6 0 0.000000 -0.739369 0.567943 5 1 0 0.000000 -1.190050 1.559751 6 6 0 0.000000 0.739369 0.567943 7 1 0 0.000000 1.190050 1.559751 8 6 0 0.000000 1.550018 -0.505734 9 1 0 0.000000 1.173915 -1.525561 10 1 0 0.000000 2.630615 -0.400216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086969 0.000000 3 H 1.085736 1.840754 0.000000 4 C 1.345337 2.138127 2.124652 0.000000 5 H 2.096617 3.085354 2.432427 1.089402 0.000000 6 C 2.528650 2.836091 3.506297 1.478737 2.169410 7 H 3.431355 3.886834 4.294060 2.169410 2.380100 8 C 3.100036 2.908584 4.181964 2.528650 3.431355 9 H 2.908584 2.347830 3.967474 2.836091 3.886834 10 H 4.181964 3.967474 5.261230 3.506297 4.294060 6 7 8 9 10 6 C 0.000000 7 H 1.089402 0.000000 8 C 1.345337 2.096617 0.000000 9 H 2.138127 3.085354 1.086969 0.000000 10 H 2.124652 2.432427 1.085736 1.840754 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.550018 -0.506215 2 1 0 0.000000 1.173915 -1.526043 3 1 0 0.000000 2.630615 -0.400698 4 6 0 0.000000 0.739369 0.567461 5 1 0 0.000000 1.190050 1.559269 6 6 0 0.000000 -0.739369 0.567461 7 1 0 0.000000 -1.190050 1.559269 8 6 0 0.000000 -1.550018 -0.506215 9 1 0 0.000000 -1.173915 -1.526043 10 1 0 0.000000 -2.630615 -0.400698 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2460842 5.5928139 4.4273574 Standard basis: 6-31G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.1399628611 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 48 RedAO= T EigKep= 3.60D-03 NBF= 20 4 4 20 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 4 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1590764. 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) = -155.953785317 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000019734 0.000875385 2 1 0.000000000 0.000364490 0.000424229 3 1 0.000000000 0.000382583 0.000407978 4 6 0.000000000 0.003228779 -0.001218974 5 1 0.000000000 -0.000611699 -0.000488618 6 6 0.000000000 -0.003228779 -0.001218974 7 1 0.000000000 0.000611699 -0.000488618 8 6 0.000000000 -0.000019734 0.000875385 9 1 0.000000000 -0.000364490 0.000424229 10 1 0.000000000 -0.000382583 0.000407978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228779 RMS 0.000963195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003383886 RMS 0.000821696 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= -2.06D-03 DEPred=-2.24D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 5.0454D-01 2.8322D-01 Trust test= 9.19D-01 RLast= 9.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.02136 0.02136 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.21971 0.22000 Eigenvalues --- 0.33812 0.36605 0.36674 0.36829 0.36858 Eigenvalues --- 0.36889 0.37861 0.61950 0.65472 RFO step: Lambda=-5.02443368D-05 EMin= 1.05032450D-02 Quartic linear search produced a step of -0.05250. Iteration 1 RMS(Cart)= 0.00368734 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.27D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05407 -0.00027 -0.00137 0.00087 -0.00050 2.05358 R2 2.05174 -0.00034 -0.00129 0.00061 -0.00068 2.05106 R3 2.54232 -0.00182 -0.00252 0.00018 -0.00235 2.53997 R4 2.05867 -0.00019 -0.00143 0.00114 -0.00028 2.05839 R5 2.79441 -0.00338 -0.00002 -0.00920 -0.00922 2.78518 R6 2.05867 -0.00019 -0.00143 0.00114 -0.00028 2.05839 R7 2.54232 -0.00182 -0.00252 0.00018 -0.00235 2.53997 R8 2.05407 -0.00027 -0.00137 0.00087 -0.00050 2.05358 R9 2.05174 -0.00034 -0.00129 0.00061 -0.00068 2.05106 A1 2.02145 0.00064 0.00028 0.00348 0.00376 2.02521 A2 2.14157 -0.00037 -0.00005 -0.00211 -0.00216 2.13940 A3 2.12017 -0.00027 -0.00022 -0.00137 -0.00159 2.11857 A4 2.06838 -0.00084 0.00008 -0.00499 -0.00490 2.06347 A5 2.21750 0.00012 -0.00037 0.00093 0.00057 2.21807 A6 1.99731 0.00072 0.00028 0.00405 0.00434 2.00164 A7 1.99731 0.00072 0.00028 0.00405 0.00434 2.00164 A8 2.21750 0.00012 -0.00037 0.00093 0.00057 2.21807 A9 2.06838 -0.00084 0.00008 -0.00499 -0.00490 2.06347 A10 2.14157 -0.00037 -0.00005 -0.00211 -0.00216 2.13940 A11 2.12017 -0.00027 -0.00022 -0.00137 -0.00159 2.11857 A12 2.02145 0.00064 0.00028 0.00348 0.00376 2.02521 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003384 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.007784 0.001800 NO RMS Displacement 0.003689 0.001200 NO Predicted change in Energy=-3.096458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.547437 -0.505363 2 1 0 0.000000 -1.169796 -1.524342 3 1 0 0.000000 -2.627443 -0.397547 4 6 0 0.000000 -0.736928 0.566863 5 1 0 0.000000 -1.191843 1.556572 6 6 0 0.000000 0.736928 0.566863 7 1 0 0.000000 1.191843 1.556572 8 6 0 0.000000 1.547437 -0.505363 9 1 0 0.000000 1.169796 -1.524342 10 1 0 0.000000 2.627443 -0.397547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086706 0.000000 3 H 1.085375 1.842390 0.000000 4 C 1.344096 2.135536 2.122295 0.000000 5 H 2.092372 3.080992 2.424774 1.089252 0.000000 6 C 2.523488 2.829971 3.499869 1.473856 2.167875 7 H 3.428590 3.881928 4.290166 2.167875 2.383686 8 C 3.094873 2.902011 4.176272 2.523488 3.428590 9 H 2.902011 2.339592 3.960895 2.829971 3.881928 10 H 4.176272 3.960895 5.254886 3.499869 4.290166 6 7 8 9 10 6 C 0.000000 7 H 1.089252 0.000000 8 C 1.344096 2.092372 0.000000 9 H 2.135536 3.080992 1.086706 0.000000 10 H 2.122295 2.424774 1.085375 1.842390 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547437 -0.505609 2 1 0 0.000000 1.169796 -1.524588 3 1 0 0.000000 2.627443 -0.397793 4 6 0 0.000000 0.736928 0.566618 5 1 0 0.000000 1.191843 1.556326 6 6 0 0.000000 -0.736928 0.566618 7 1 0 0.000000 -1.191843 1.556326 8 6 0 0.000000 -1.547437 -0.505609 9 1 0 0.000000 -1.169796 -1.524588 10 1 0 0.000000 -2.627443 -0.397793 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3085318 5.6128659 4.4426346 Standard basis: 6-31G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2887814322 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 48 RedAO= T EigKep= 3.56D-03 NBF= 20 4 4 20 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 4 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1590764. 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) = -155.953822284 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000468234 -0.000203252 2 1 0.000000000 0.000032821 0.000115044 3 1 0.000000000 0.000168230 0.000093852 4 6 0.000000000 0.001035405 0.000116664 5 1 0.000000000 -0.000231889 -0.000122308 6 6 0.000000000 -0.001035405 0.000116664 7 1 0.000000000 0.000231889 -0.000122308 8 6 0.000000000 0.000468234 -0.000203252 9 1 0.000000000 -0.000032821 0.000115044 10 1 0.000000000 -0.000168230 0.000093852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035405 RMS 0.000312664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536332 RMS 0.000167180 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= -3.70D-05 DEPred=-3.10D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 5.0454D-01 4.5171D-02 Trust test= 1.19D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01050 0.02131 0.02131 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.13013 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16118 0.21782 0.22000 Eigenvalues --- 0.32854 0.36605 0.36616 0.36778 0.36829 Eigenvalues --- 0.36889 0.36895 0.61950 0.68549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20456160D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21991 -0.21991 Iteration 1 RMS(Cart)= 0.00191077 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.04D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05358 -0.00010 -0.00011 -0.00016 -0.00027 2.05330 R2 2.05106 -0.00016 -0.00015 -0.00034 -0.00049 2.05057 R3 2.53997 0.00016 -0.00052 0.00087 0.00036 2.54033 R4 2.05839 -0.00001 -0.00006 0.00008 0.00001 2.05840 R5 2.78518 -0.00054 -0.00203 -0.00029 -0.00232 2.78286 R6 2.05839 -0.00001 -0.00006 0.00008 0.00001 2.05840 R7 2.53997 0.00016 -0.00052 0.00087 0.00036 2.54033 R8 2.05358 -0.00010 -0.00011 -0.00016 -0.00027 2.05330 R9 2.05106 -0.00016 -0.00015 -0.00034 -0.00049 2.05057 A1 2.02521 0.00012 0.00083 0.00029 0.00112 2.02633 A2 2.13940 -0.00002 -0.00048 0.00021 -0.00026 2.13914 A3 2.11857 -0.00010 -0.00035 -0.00050 -0.00085 2.11772 A4 2.06347 -0.00039 -0.00108 -0.00190 -0.00298 2.06050 A5 2.21807 0.00024 0.00012 0.00126 0.00139 2.21946 A6 2.00164 0.00015 0.00095 0.00063 0.00159 2.00323 A7 2.00164 0.00015 0.00095 0.00063 0.00159 2.00323 A8 2.21807 0.00024 0.00012 0.00126 0.00139 2.21946 A9 2.06347 -0.00039 -0.00108 -0.00190 -0.00298 2.06050 A10 2.13940 -0.00002 -0.00048 0.00021 -0.00026 2.13914 A11 2.11857 -0.00010 -0.00035 -0.00050 -0.00085 2.11772 A12 2.02521 0.00012 0.00083 0.00029 0.00112 2.02633 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.004739 0.001800 NO RMS Displacement 0.001911 0.001200 NO Predicted change in Energy=-2.744724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.548425 -0.505250 2 1 0 0.000000 -1.171982 -1.524518 3 1 0 0.000000 -2.627929 -0.395040 4 6 0 0.000000 -0.736314 0.566000 5 1 0 0.000000 -1.192803 1.554991 6 6 0 0.000000 0.736314 0.566000 7 1 0 0.000000 1.192803 1.554991 8 6 0 0.000000 1.548425 -0.505250 9 1 0 0.000000 1.171982 -1.524518 10 1 0 0.000000 2.627929 -0.395040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086562 0.000000 3 H 1.085115 1.842689 0.000000 4 C 1.344285 2.135432 2.121745 0.000000 5 H 2.090708 3.079579 2.421199 1.089259 0.000000 6 C 2.523412 2.830522 3.498818 1.472628 2.167855 7 H 3.429129 3.882729 4.289593 2.167855 2.385607 8 C 3.096850 2.905086 4.177808 2.523412 3.429129 9 H 2.905086 2.343964 3.964220 2.830522 3.882729 10 H 4.177808 3.964220 5.255857 3.498818 4.289593 6 7 8 9 10 6 C 0.000000 7 H 1.089259 0.000000 8 C 1.344285 2.090708 0.000000 9 H 2.135432 3.079579 1.086562 0.000000 10 H 2.121745 2.421199 1.085115 1.842689 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.548425 -0.505246 2 1 0 0.000000 1.171982 -1.524513 3 1 0 0.000000 2.627929 -0.395035 4 6 0 0.000000 0.736314 0.566004 5 1 0 0.000000 1.192803 1.554995 6 6 0 0.000000 -0.736314 0.566004 7 1 0 0.000000 -1.192803 1.554995 8 6 0 0.000000 -1.548425 -0.505246 9 1 0 0.000000 -1.171982 -1.524513 10 1 0 0.000000 -2.627929 -0.395035 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3432808 5.6083933 4.4413387 Standard basis: 6-31G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2943962376 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 48 RedAO= T EigKep= 3.57D-03 NBF= 20 4 4 20 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 4 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1590764. 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) = -155.953825089 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000040575 -0.000126080 2 1 0.000000000 -0.000004008 -0.000013427 3 1 0.000000000 0.000003057 0.000019300 4 6 0.000000000 0.000103478 0.000103573 5 1 0.000000000 0.000000926 0.000016633 6 6 0.000000000 -0.000103478 0.000103573 7 1 0.000000000 -0.000000926 0.000016633 8 6 0.000000000 0.000040575 -0.000126080 9 1 0.000000000 0.000004008 -0.000013427 10 1 0.000000000 -0.000003057 0.000019300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126080 RMS 0.000051532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120878 RMS 0.000034473 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= -2.80D-06 DEPred=-2.74D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-03 DXNew= 5.0454D-01 1.8247D-02 Trust test= 1.02D+00 RLast= 6.08D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01050 0.02129 0.02129 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.12727 0.16000 0.16000 Eigenvalues --- 0.16000 0.16103 0.16247 0.22000 0.22179 Eigenvalues --- 0.31753 0.36605 0.36671 0.36829 0.36866 Eigenvalues --- 0.36889 0.37865 0.61950 0.66139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.87823908D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03782 -0.04558 0.00776 Iteration 1 RMS(Cart)= 0.00011880 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.52D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05330 0.00001 -0.00001 0.00003 0.00003 2.05333 R2 2.05057 0.00000 -0.00001 0.00000 -0.00001 2.05056 R3 2.54033 0.00012 0.00003 0.00017 0.00020 2.54053 R4 2.05840 0.00001 0.00000 0.00004 0.00004 2.05844 R5 2.78286 -0.00006 -0.00002 -0.00025 -0.00026 2.78260 R6 2.05840 0.00001 0.00000 0.00004 0.00004 2.05844 R7 2.54033 0.00012 0.00003 0.00017 0.00020 2.54053 R8 2.05330 0.00001 -0.00001 0.00003 0.00003 2.05333 R9 2.05057 0.00000 -0.00001 0.00000 -0.00001 2.05056 A1 2.02633 0.00001 0.00001 0.00007 0.00008 2.02641 A2 2.13914 0.00002 0.00001 0.00014 0.00015 2.13929 A3 2.11772 -0.00003 -0.00002 -0.00021 -0.00023 2.11749 A4 2.06050 0.00002 -0.00007 0.00011 0.00004 2.06053 A5 2.21946 -0.00002 0.00005 -0.00013 -0.00008 2.21938 A6 2.00323 0.00000 0.00003 0.00002 0.00005 2.00328 A7 2.00323 0.00000 0.00003 0.00002 0.00005 2.00328 A8 2.21946 -0.00002 0.00005 -0.00013 -0.00008 2.21938 A9 2.06050 0.00002 -0.00007 0.00011 0.00004 2.06053 A10 2.13914 0.00002 0.00001 0.00014 0.00015 2.13929 A11 2.11772 -0.00003 -0.00002 -0.00021 -0.00023 2.11749 A12 2.02633 0.00001 0.00001 0.00007 0.00008 2.02641 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-4.773304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3443 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0893 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4726 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0893 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3443 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0866 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.0999 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5638 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.3363 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.0577 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1657 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.7767 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.7767 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.1657 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.0577 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5638 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.3363 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.0999 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.548425 -0.505250 2 1 0 0.000000 -1.171982 -1.524518 3 1 0 0.000000 -2.627929 -0.395040 4 6 0 0.000000 -0.736314 0.566000 5 1 0 0.000000 -1.192803 1.554991 6 6 0 0.000000 0.736314 0.566000 7 1 0 0.000000 1.192803 1.554991 8 6 0 0.000000 1.548425 -0.505250 9 1 0 0.000000 1.171982 -1.524518 10 1 0 0.000000 2.627929 -0.395040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086562 0.000000 3 H 1.085115 1.842689 0.000000 4 C 1.344285 2.135432 2.121745 0.000000 5 H 2.090708 3.079579 2.421199 1.089259 0.000000 6 C 2.523412 2.830522 3.498818 1.472628 2.167855 7 H 3.429129 3.882729 4.289593 2.167855 2.385607 8 C 3.096850 2.905086 4.177808 2.523412 3.429129 9 H 2.905086 2.343964 3.964220 2.830522 3.882729 10 H 4.177808 3.964220 5.255857 3.498818 4.289593 6 7 8 9 10 6 C 0.000000 7 H 1.089259 0.000000 8 C 1.344285 2.090708 0.000000 9 H 2.135432 3.079579 1.086562 0.000000 10 H 2.121745 2.421199 1.085115 1.842689 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.548425 -0.505246 2 1 0 0.000000 1.171982 -1.524513 3 1 0 0.000000 2.627929 -0.395035 4 6 0 0.000000 0.736314 0.566004 5 1 0 0.000000 1.192803 1.554995 6 6 0 0.000000 -0.736314 0.566004 7 1 0 0.000000 -1.192803 1.554995 8 6 0 0.000000 -1.548425 -0.505246 9 1 0 0.000000 -1.171982 -1.524513 10 1 0 0.000000 -2.627929 -0.395035 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3432808 5.6083933 4.4413387 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18989 -10.18968 -10.17896 -10.17895 -0.80209 Alpha occ. eigenvalues -- -0.72866 -0.62088 -0.52920 -0.49099 -0.44092 Alpha occ. eigenvalues -- -0.41870 -0.36136 -0.34882 -0.31916 -0.22834 Alpha virt. eigenvalues -- -0.03115 0.09474 0.10174 0.11420 0.15254 Alpha virt. eigenvalues -- 0.19044 0.20303 0.20883 0.30490 0.34187 Alpha virt. eigenvalues -- 0.43497 0.48806 0.53029 0.55418 0.60132 Alpha virt. eigenvalues -- 0.60207 0.64239 0.66984 0.69168 0.71087 Alpha virt. eigenvalues -- 0.72222 0.86521 0.86729 0.90537 0.92683 Alpha virt. eigenvalues -- 0.95723 0.99073 1.01487 1.11302 1.12634 Alpha virt. eigenvalues -- 1.20787 1.27169 1.50287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040361 0.371623 0.364342 0.626192 -0.054441 -0.049227 2 H 0.371623 0.577681 -0.041122 -0.037023 0.005432 -0.011167 3 H 0.364342 -0.041122 0.572610 -0.021467 -0.007536 0.004623 4 C 0.626192 -0.037023 -0.021467 4.819586 0.365296 0.424037 5 H -0.054441 0.005432 -0.007536 0.365296 0.611649 -0.038427 6 C -0.049227 -0.011167 0.004623 0.424037 -0.038427 4.819586 7 H 0.005900 0.000076 -0.000170 -0.038427 -0.005948 0.365296 8 C -0.018049 0.004371 0.000101 -0.049227 0.005900 0.626192 9 H 0.004371 0.003523 -0.000100 -0.011167 0.000076 -0.037023 10 H 0.000101 -0.000100 0.000000 0.004623 -0.000170 -0.021467 7 8 9 10 1 C 0.005900 -0.018049 0.004371 0.000101 2 H 0.000076 0.004371 0.003523 -0.000100 3 H -0.000170 0.000101 -0.000100 0.000000 4 C -0.038427 -0.049227 -0.011167 0.004623 5 H -0.005948 0.005900 0.000076 -0.000170 6 C 0.365296 0.626192 -0.037023 -0.021467 7 H 0.611649 -0.054441 0.005432 -0.007536 8 C -0.054441 5.040361 0.371623 0.364342 9 H 0.005432 0.371623 0.577681 -0.041122 10 H -0.007536 0.364342 -0.041122 0.572610 Mulliken charges: 1 1 C -0.291172 2 H 0.126708 3 H 0.128720 4 C -0.082424 5 H 0.118169 6 C -0.082424 7 H 0.118169 8 C -0.291172 9 H 0.126708 10 H 0.128720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035745 4 C 0.035745 6 C 0.035745 8 C -0.035745 Electronic spatial extent (au): = 309.5649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0940 Tot= 0.0940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0740 YY= -22.8533 ZZ= -22.5664 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5761 YY= 1.6446 ZZ= 1.9315 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3317 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1787 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.0853 YYYY= -265.7737 ZZZZ= -95.6508 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.4466 XXZZ= -23.1798 YYZZ= -64.1475 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.042943962376D+02 E-N=-5.695494989788D+02 KE= 1.550113219885D+02 Symmetry A1 KE= 7.646382619715D+01 Symmetry A2 KE= 2.263726671127D+00 Symmetry B1 KE= 1.976474781027D+00 Symmetry B2 KE= 7.430729433924D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G|C4H6|HT1010|31-Oct-20 13|0||# opt b3lyp/6-31g geom=connectivity||Title Card Required||0,1|C, 0.,-1.548425206,-0.5052501899|H,0.,-1.1719819488,-1.5245179314|H,0.,-2 .6279286817,-0.3950395824|C,0.,-0.7363138294,0.5659997398|H,0.,-1.1928 032542,1.5549908139|C,0.,0.7363138294,0.5659997398|H,0.,1.1928032542,1 .5549908139|C,0.,1.548425206,-0.5052501899|H,0.,1.1719819488,-1.524517 9314|H,0.,2.6279286817,-0.3950395824||Version=EM64W-G09RevD.01|State=1 -A1|HF=-155.9538251|RMSD=4.542e-009|RMSF=5.153e-005|Dipole=0.,0.,0.036 9939|Quadrupole=-2.6587151,1.2226996,1.4360155,0.,0.,0.|PG=C02V [SGV(C 4H6)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 18:55:02 2013.