Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3716. 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 27-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_cisbutadiene_opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- JS_cisbutadiene_opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21311 -0.77049 0. C 0.1128 -0.77049 0. H -1.8067 0.15355 0. H -1.80673 -1.69451 -0.00002 H 0.70639 -1.69453 -0.00002 C 0.94518 0.52517 0.00004 C 0.39357 1.73099 0.0001 H 2.03216 0.36819 0.00004 H -0.69369 1.88608 0.00011 H 0.98718 2.65501 0.00013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.326 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 122.7 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.8 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.7 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.6 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0013 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 179.9997 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -179.9983 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0001 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -0.0009 estimate D2E/DX2 ! ! D10 D(2,6,7,10) 179.9992 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -179.9991 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 0.001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.213115 -0.770492 0.000000 2 6 0 0.112801 -0.770492 0.000000 3 1 0 -1.806700 0.153546 0.000000 4 1 0 -1.806731 -1.694506 -0.000022 5 1 0 0.706386 -1.694530 -0.000019 6 6 0 0.945178 0.525174 0.000036 7 6 0 0.393568 1.730994 0.000096 8 1 0 2.032163 0.368188 0.000037 9 1 0 -0.693693 1.886082 0.000109 10 1 0 0.987184 2.655008 0.000134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.517335 1.540000 2.776858 3.535531 2.232511 7 C 2.973022 2.517193 2.707309 4.071285 3.439777 8 H 3.439248 2.231713 3.844859 4.357960 2.452038 9 H 2.706877 2.776296 2.059239 3.749595 3.844607 10 H 4.071285 3.535335 3.750080 5.169548 4.358592 6 7 8 9 10 6 C 0.000000 7 C 1.326000 0.000000 8 H 1.098263 2.131252 0.000000 9 H 2.130251 1.098267 3.119983 0.000000 10 H 2.130248 1.098263 2.514264 1.848403 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 1.486491 -0.520630 -0.000034 2 6 0 0.769898 0.594963 -0.000034 3 1 0 1.029833 -1.519455 -0.000034 4 1 0 2.584754 -0.520698 -0.000056 5 1 0 1.226556 1.593789 -0.000053 6 6 0 -0.770102 0.595059 0.000002 7 6 0 -1.486531 -0.520739 0.000062 8 1 0 -1.225482 1.594465 0.000003 9 1 0 -1.029406 -1.519351 0.000075 10 1 0 -2.584794 -0.520670 0.000100 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9666615 5.8836132 4.5444822 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3243962910 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.63D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1534391. 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(RHF) = -154.047518038 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0044 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18783 -11.18741 -11.17265 -11.17251 -1.08174 Alpha occ. eigenvalues -- -0.99255 -0.82740 -0.72126 -0.66490 -0.61326 Alpha occ. eigenvalues -- -0.57931 -0.51452 -0.47614 -0.43812 -0.32775 Alpha virt. eigenvalues -- 0.12657 0.26739 0.27059 0.27725 0.32743 Alpha virt. eigenvalues -- 0.36297 0.38339 0.39391 0.51012 0.55755 Alpha virt. eigenvalues -- 0.66630 0.84454 0.92229 0.94433 0.96366 Alpha virt. eigenvalues -- 1.03942 1.08179 1.10909 1.11372 1.12420 Alpha virt. eigenvalues -- 1.13621 1.28852 1.30171 1.36297 1.39329 Alpha virt. eigenvalues -- 1.43668 1.50748 1.58678 1.66965 1.68561 Alpha virt. eigenvalues -- 1.80734 1.97301 2.21670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196708 0.540954 0.395939 0.390742 -0.033481 -0.081784 2 C 0.540954 5.201578 -0.051554 -0.045704 0.394855 0.326497 3 H 0.395939 -0.051554 0.465448 -0.022466 0.001750 -0.002413 4 H 0.390742 -0.045704 -0.022466 0.463183 -0.001928 0.002276 5 H -0.033481 0.394855 0.001750 -0.001928 0.442557 -0.034873 6 C -0.081784 0.326497 -0.002413 0.002276 -0.034873 5.201356 7 C -0.007354 -0.081839 -0.000181 -0.000006 0.001659 0.541033 8 H 0.001665 -0.034983 0.000074 -0.000032 0.000262 0.394814 9 H -0.000175 -0.002423 0.003792 -0.000037 0.000074 -0.051569 10 H -0.000007 0.002279 -0.000036 0.000000 -0.000032 -0.045731 7 8 9 10 1 C -0.007354 0.001665 -0.000175 -0.000007 2 C -0.081839 -0.034983 -0.002423 0.002279 3 H -0.000181 0.000074 0.003792 -0.000036 4 H -0.000006 -0.000032 -0.000037 0.000000 5 H 0.001659 0.000262 0.000074 -0.000032 6 C 0.541033 0.394814 -0.051569 -0.045731 7 C 5.196577 -0.033334 0.395971 0.390730 8 H -0.033334 0.442508 0.001746 -0.001925 9 H 0.395971 0.001746 0.465298 -0.022427 10 H 0.390730 -0.001925 -0.022427 0.463150 Mulliken charges: 1 1 C -0.403207 2 C -0.249661 3 H 0.209647 4 H 0.213972 5 H 0.229156 6 C -0.249606 7 C -0.403255 8 H 0.229205 9 H 0.209751 10 H 0.213998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020412 2 C -0.020505 6 C -0.020401 7 C 0.020494 Electronic spatial extent (au): = 305.3219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0374 Z= 0.0000 Tot= 0.0374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2350 YY= -22.2713 ZZ= -29.5928 XY= 0.0004 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7980 YY= 2.7617 ZZ= -4.5597 XY= 0.0004 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= 0.9311 ZZZ= 0.0000 XYY= 0.0007 XXY= -0.6909 XXZ= 0.0001 XZZ= 0.0004 YZZ= 0.0043 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.2827 YYYY= -95.0593 ZZZZ= -31.2725 XXXY= 0.0052 XXXZ= 0.0024 YYYX= -0.0030 YYYZ= 0.0006 ZZZX= 0.0045 ZZZY= 0.0009 XXYY= -61.3313 XXZZ= -59.3425 YYZZ= -24.6124 XXYZ= 0.0001 YYXZ= 0.0011 ZZXY= 0.0001 N-N= 1.043243962910D+02 E-N=-5.661959621360D+02 KE= 1.533668088814D+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 -0.010503589 -0.008111750 -0.000002700 2 6 0.013153691 0.016869962 0.000000740 3 1 0.011005048 -0.015705466 0.000000938 4 1 0.011938567 0.013354085 0.000000584 5 1 -0.013221238 0.012936358 0.000000551 6 6 -0.009981729 -0.019152276 0.000001842 7 6 0.003193560 0.012780222 -0.000000224 8 1 -0.017238215 0.006847209 -0.000000802 9 1 0.018884969 -0.003434850 -0.000000162 10 1 -0.007231064 -0.016383495 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.019152276 RMS 0.010547813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022961601 RMS 0.010845295 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.01764 0.03068 0.03068 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60460 0.60481 RFO step: Lambda=-1.25988429D-02 EMin= 2.36824166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10418311 RMS(Int)= 0.00342173 Iteration 2 RMS(Cart)= 0.00495290 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01244 0.00000 -0.02015 -0.02015 2.48547 R2 2.07542 -0.01916 0.00000 -0.05454 -0.05454 2.02088 R3 2.07542 -0.01769 0.00000 -0.05034 -0.05034 2.02507 R4 2.07542 -0.01803 0.00000 -0.05132 -0.05132 2.02411 R5 2.91018 -0.02296 0.00000 -0.07711 -0.07711 2.83307 R6 2.50578 -0.01258 0.00000 -0.02038 -0.02038 2.48540 R7 2.07542 -0.01804 0.00000 -0.05134 -0.05134 2.02407 R8 2.07542 -0.01918 0.00000 -0.05459 -0.05459 2.02083 R9 2.07542 -0.01769 0.00000 -0.05036 -0.05036 2.02506 A1 2.14180 0.00089 0.00000 0.00515 0.00515 2.14695 A2 2.14183 -0.00338 0.00000 -0.01957 -0.01957 2.12226 A3 1.99956 0.00249 0.00000 0.01442 0.01442 2.01397 A4 2.14180 -0.01302 0.00000 -0.06238 -0.06238 2.07941 A5 2.14183 0.01746 0.00000 0.07508 0.07508 2.21691 A6 1.99956 -0.00444 0.00000 -0.01270 -0.01270 1.98686 A7 2.14152 0.01750 0.00000 0.07524 0.07524 2.21676 A8 1.99840 -0.00427 0.00000 -0.01169 -0.01169 1.98671 A9 2.14326 -0.01323 0.00000 -0.06355 -0.06355 2.07972 A10 2.14152 0.00090 0.00000 0.00523 0.00523 2.14675 A11 2.14152 -0.00333 0.00000 -0.01928 -0.01928 2.12224 A12 2.00015 0.00242 0.00000 0.01405 0.01405 2.01420 D1 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D7 -3.14156 0.00000 0.00000 0.00000 -0.00001 -3.14157 D8 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.022962 0.000450 NO RMS Force 0.010845 0.000300 NO Maximum Displacement 0.237467 0.001800 NO RMS Displacement 0.102425 0.001200 NO Predicted change in Energy=-6.575338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233617 -0.822674 -0.000010 2 6 0 0.077934 -0.724055 0.000006 3 1 0 -1.881830 0.027884 0.000000 4 1 0 -1.725061 -1.774965 -0.000035 5 1 0 0.668212 -1.617839 -0.000011 6 6 0 0.888292 0.537259 0.000047 7 6 0 0.432649 1.771027 0.000100 8 1 0 1.946519 0.371748 0.000031 9 1 0 -0.610443 2.006670 0.000121 10 1 0 1.094387 2.613917 0.000123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315254 0.000000 3 H 1.069406 2.099068 0.000000 4 H 1.071622 2.086912 1.809652 0.000000 5 H 2.061369 1.071111 3.034983 2.398425 0.000000 6 C 2.520300 1.499197 2.816565 3.489411 2.166306 7 C 3.082812 2.520170 2.897475 4.150876 3.397043 8 H 3.397044 2.166193 3.843761 4.253101 2.364851 9 H 2.897159 2.816153 2.352024 3.942478 3.843439 10 H 4.150875 3.489303 3.942770 5.216471 4.253162 6 7 8 9 10 6 C 0.000000 7 C 1.315217 0.000000 8 H 1.071093 2.061501 0.000000 9 H 2.098898 1.069377 3.034967 0.000000 10 H 2.086860 1.071616 2.398636 1.809750 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 1.541431 -0.495107 -0.000046 2 6 0 0.749535 0.555033 -0.000030 3 1 0 1.176207 -1.500214 -0.000036 4 1 0 2.608257 -0.393836 -0.000071 5 1 0 1.182441 1.534762 -0.000047 6 6 0 -0.749662 0.555039 0.000011 7 6 0 -1.541381 -0.495188 0.000064 8 1 0 -1.182410 1.534819 -0.000005 9 1 0 -1.175817 -1.500141 0.000085 10 1 0 -2.608214 -0.394051 0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1023700 5.6262020 4.4846304 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.2288342480 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.47D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000001 -0.000022 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1534391. 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(RHF) = -154.053540937 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0020 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 -0.004312440 -0.000814106 -0.000000125 2 6 0.010092331 0.011735758 0.000000607 3 1 -0.000907467 0.003333916 0.000000180 4 1 0.000600860 -0.001544258 -0.000000196 5 1 0.000877649 -0.002831535 0.000000109 6 6 -0.006499269 -0.014137068 -0.000000670 7 6 -0.001026874 0.004275194 0.000000024 8 1 0.002955047 0.000406144 -0.000000102 9 1 -0.003422255 -0.000532211 0.000000077 10 1 0.001642419 0.000108165 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.014137068 RMS 0.004348738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011744970 RMS 0.002774345 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.02D-03 DEPred=-6.58D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2786D-01 Trust test= 9.16D-01 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01718 0.01718 0.03068 0.03068 Eigenvalues --- 0.03069 0.03069 0.15436 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.22000 0.22841 Eigenvalues --- 0.25483 0.33817 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.39411 0.60471 0.63112 RFO step: Lambda=-7.61260602D-04 EMin= 2.36824166D-03 Quartic linear search produced a step of -0.03919. Iteration 1 RMS(Cart)= 0.01988343 RMS(Int)= 0.00005274 Iteration 2 RMS(Cart)= 0.00007455 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48547 0.00453 0.00079 0.00518 0.00597 2.49144 R2 2.02088 0.00320 0.00214 0.00361 0.00574 2.02663 R3 2.02507 0.00110 0.00197 -0.00193 0.00004 2.02512 R4 2.02411 0.00285 0.00201 0.00292 0.00494 2.02904 R5 2.83307 -0.01174 0.00302 -0.04718 -0.04416 2.78892 R6 2.48540 0.00459 0.00080 0.00525 0.00605 2.49145 R7 2.02407 0.00286 0.00201 0.00295 0.00496 2.02903 R8 2.02083 0.00322 0.00214 0.00366 0.00580 2.02663 R9 2.02506 0.00110 0.00197 -0.00192 0.00005 2.02511 A1 2.14695 -0.00091 -0.00020 -0.00493 -0.00513 2.14182 A2 2.12226 -0.00080 0.00077 -0.00677 -0.00600 2.11626 A3 2.01397 0.00171 -0.00056 0.01170 0.01113 2.02510 A4 2.07941 0.00057 0.00244 -0.00516 -0.00271 2.07670 A5 2.21691 -0.00282 -0.00294 -0.00472 -0.00766 2.20925 A6 1.98686 0.00225 0.00050 0.00988 0.01037 1.99723 A7 2.21676 -0.00279 -0.00295 -0.00459 -0.00754 2.20922 A8 1.98671 0.00226 0.00046 0.01010 0.01056 1.99727 A9 2.07972 0.00053 0.00249 -0.00551 -0.00302 2.07670 A10 2.14675 -0.00089 -0.00020 -0.00478 -0.00499 2.14176 A11 2.12224 -0.00080 0.00076 -0.00670 -0.00595 2.11629 A12 2.01420 0.00168 -0.00055 0.01148 0.01093 2.02513 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 D6 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14154 D7 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D8 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 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 0.011745 0.000450 NO RMS Force 0.002774 0.000300 NO Maximum Displacement 0.051444 0.001800 NO RMS Displacement 0.019924 0.001200 NO Predicted change in Energy=-3.920221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226538 -0.806101 -0.000014 2 6 0 0.088883 -0.717293 0.000012 3 1 0 -1.865647 0.055107 -0.000015 4 1 0 -1.719554 -1.757604 -0.000036 5 1 0 0.671293 -1.619335 0.000008 6 6 0 0.886585 0.524378 0.000043 7 6 0 0.420496 1.757659 0.000102 8 1 0 1.949103 0.369694 0.000012 9 1 0 -0.628470 1.980833 0.000138 10 1 0 1.080891 2.601635 0.000120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318415 0.000000 3 H 1.072446 2.101616 0.000000 4 H 1.071645 2.086310 1.818589 0.000000 5 H 2.064730 1.073722 3.039707 2.394841 0.000000 6 C 2.497090 1.475830 2.791952 3.464015 2.154496 7 C 3.047225 2.497069 2.850462 4.115445 3.386293 8 H 3.386324 2.154521 3.827700 4.240807 2.364114 9 H 2.850384 2.791860 2.288893 3.894404 3.827609 10 H 4.115445 3.464010 3.894469 5.181260 4.240797 6 7 8 9 10 6 C 0.000000 7 C 1.318416 0.000000 8 H 1.073719 2.064724 0.000000 9 H 2.101584 1.072444 3.039680 0.000000 10 H 2.086325 1.071642 2.394860 1.818600 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 1.523618 -0.498987 -0.000050 2 6 0 0.737906 0.559727 -0.000024 3 1 0 1.144493 -1.502184 -0.000051 4 1 0 2.590634 -0.399486 -0.000072 5 1 0 1.182032 1.537291 -0.000028 6 6 0 -0.737924 0.559734 0.000007 7 6 0 -1.523608 -0.499003 0.000066 8 1 0 -1.182082 1.537279 -0.000024 9 1 0 -1.144400 -1.502167 0.000102 10 1 0 -2.590626 -0.399562 0.000084 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8599262 5.7582482 4.5576829 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6467712206 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.35D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1534391. 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(RHF) = -154.053912431 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0019 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 -0.001537378 -0.000698644 0.000000027 2 6 0.001027045 0.000180161 0.000000015 3 1 -0.000185329 0.000510593 -0.000000202 4 1 -0.000367861 -0.000813168 0.000000058 5 1 -0.000306735 -0.001321348 -0.000000014 6 6 0.000256213 -0.000998801 -0.000000258 7 6 -0.000007595 0.001682274 0.000000296 8 1 0.001075728 0.000823319 0.000000068 9 1 -0.000541816 -0.000037963 0.000000122 10 1 0.000587728 0.000673576 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682274 RMS 0.000675601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002543125 RMS 0.000867307 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.71D-04 DEPred=-3.92D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 8.4853D-01 1.6029D-01 Trust test= 9.48D-01 RLast= 5.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01709 0.01709 0.03068 0.03068 Eigenvalues --- 0.03069 0.03069 0.13498 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16188 0.22000 0.22702 Eigenvalues --- 0.33134 0.33831 0.33875 0.33875 0.33875 Eigenvalues --- 0.34999 0.38533 0.60124 0.60471 RFO step: Lambda=-6.58510800D-05 EMin= 2.36824159D-03 Quartic linear search produced a step of -0.06194. Iteration 1 RMS(Cart)= 0.00560692 RMS(Int)= 0.00000751 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49144 0.00215 -0.00037 0.00400 0.00363 2.49507 R2 2.02663 0.00052 -0.00036 0.00206 0.00171 2.02834 R3 2.02512 0.00089 0.00000 0.00233 0.00233 2.02745 R4 2.02904 0.00094 -0.00031 0.00311 0.00280 2.03184 R5 2.78892 0.00254 0.00273 0.00226 0.00500 2.79391 R6 2.49145 0.00215 -0.00037 0.00401 0.00364 2.49508 R7 2.02903 0.00095 -0.00031 0.00312 0.00281 2.03184 R8 2.02663 0.00052 -0.00036 0.00207 0.00172 2.02834 R9 2.02511 0.00089 0.00000 0.00234 0.00233 2.02744 A1 2.14182 -0.00018 0.00032 -0.00169 -0.00137 2.14045 A2 2.11626 0.00004 0.00037 -0.00061 -0.00024 2.11602 A3 2.02510 0.00014 -0.00069 0.00230 0.00161 2.02672 A4 2.07670 -0.00130 0.00017 -0.00745 -0.00728 2.06942 A5 2.20925 0.00062 0.00047 0.00173 0.00220 2.21145 A6 1.99723 0.00068 -0.00064 0.00572 0.00508 2.00231 A7 2.20922 0.00063 0.00047 0.00177 0.00224 2.21145 A8 1.99727 0.00067 -0.00065 0.00571 0.00506 2.00233 A9 2.07670 -0.00130 0.00019 -0.00748 -0.00729 2.06940 A10 2.14176 -0.00017 0.00031 -0.00162 -0.00132 2.14044 A11 2.11629 0.00004 0.00037 -0.00063 -0.00026 2.11603 A12 2.02513 0.00013 -0.00068 0.00226 0.00158 2.02671 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00005 0.00000 0.00000 0.00007 0.00007 0.00012 D6 -3.14154 0.00000 0.00000 0.00006 0.00006 -3.14148 D7 -3.14155 0.00000 0.00000 0.00007 0.00007 -3.14148 D8 0.00005 0.00000 0.00000 0.00006 0.00006 0.00011 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 0.00001 0.00000 -3.14158 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.002543 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.012155 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy=-3.450260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229180 -0.810138 -0.000027 2 6 0 0.087958 -0.718282 0.000022 3 1 0 -1.869556 0.051254 -0.000070 4 1 0 -1.720418 -1.763947 -0.000029 5 1 0 0.666586 -1.624513 0.000056 6 6 0 0.887072 0.525626 0.000032 7 6 0 0.423049 1.761743 0.000116 8 1 0 1.951833 0.376126 -0.000035 9 1 0 -0.626602 1.986058 0.000193 10 1 0 1.086302 2.605045 0.000114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320337 0.000000 3 H 1.073349 2.103342 0.000000 4 H 1.072878 2.088933 1.821318 0.000000 5 H 2.063283 1.075205 3.039772 2.391074 0.000000 6 C 2.502556 1.478475 2.797146 3.470036 2.161414 7 C 3.056866 2.502560 2.860386 4.126129 3.395001 8 H 3.395006 2.161425 3.835174 4.250334 2.377901 9 H 2.860387 2.797151 2.299652 3.906273 3.835174 10 H 4.126128 3.470043 3.906270 5.192858 4.250332 6 7 8 9 10 6 C 0.000000 7 C 1.320342 0.000000 8 H 1.075205 2.063277 0.000000 9 H 2.103348 1.073352 3.039771 0.000000 10 H 2.088942 1.072877 2.391071 1.821314 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 1.528432 -0.498944 -0.000063 2 6 0 0.739240 0.559576 -0.000014 3 1 0 1.149824 -1.503303 -0.000106 4 1 0 2.596428 -0.396715 -0.000065 5 1 0 1.188947 1.536218 0.000020 6 6 0 -0.739235 0.559579 -0.000005 7 6 0 -1.528434 -0.498942 0.000080 8 1 0 -1.188955 1.536215 -0.000071 9 1 0 -1.149828 -1.503304 0.000157 10 1 0 -2.596430 -0.396719 0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8690103 5.7244351 4.5368648 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4661772541 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.45D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1534391. 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(RHF) = -154.053942561 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0021 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 0.000202387 0.000264928 -0.000000139 2 6 -0.000236503 -0.000268386 0.000000227 3 1 0.000050617 -0.000114773 -0.000000354 4 1 0.000096744 0.000094358 0.000000200 5 1 -0.000024348 0.000160554 -0.000000038 6 6 0.000144223 0.000336789 -0.000000170 7 6 -0.000159113 -0.000299775 0.000000107 8 1 -0.000156762 -0.000047029 0.000000004 9 1 0.000126984 0.000000958 0.000000334 10 1 -0.000044229 -0.000127623 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336789 RMS 0.000142600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372403 RMS 0.000134630 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= -3.01D-05 DEPred=-3.45D-05 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8398D-02 Trust test= 8.73D-01 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01700 0.01700 0.03068 0.03068 Eigenvalues --- 0.03069 0.03069 0.13273 0.16000 0.16000 Eigenvalues --- 0.16000 0.16061 0.16276 0.22000 0.23145 Eigenvalues --- 0.33404 0.33830 0.33875 0.33875 0.33875 Eigenvalues --- 0.36520 0.38895 0.60471 0.63858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.02574628D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88874 0.11126 Iteration 1 RMS(Cart)= 0.00105057 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49507 -0.00037 -0.00040 -0.00013 -0.00054 2.49454 R2 2.02834 -0.00012 -0.00019 -0.00014 -0.00033 2.02800 R3 2.02745 -0.00013 -0.00026 -0.00003 -0.00029 2.02715 R4 2.03184 -0.00015 -0.00031 -0.00007 -0.00038 2.03146 R5 2.79391 -0.00016 -0.00056 0.00053 -0.00003 2.79389 R6 2.49508 -0.00037 -0.00040 -0.00014 -0.00055 2.49454 R7 2.03184 -0.00015 -0.00031 -0.00007 -0.00038 2.03146 R8 2.02834 -0.00012 -0.00019 -0.00015 -0.00034 2.02800 R9 2.02744 -0.00013 -0.00026 -0.00003 -0.00029 2.02715 A1 2.14045 0.00007 0.00015 0.00024 0.00040 2.14084 A2 2.11602 -0.00008 0.00003 -0.00039 -0.00036 2.11566 A3 2.02672 0.00001 -0.00018 0.00015 -0.00003 2.02669 A4 2.06942 0.00018 0.00081 -0.00003 0.00078 2.07020 A5 2.21145 -0.00023 -0.00024 -0.00059 -0.00083 2.21062 A6 2.00231 0.00005 -0.00057 0.00062 0.00005 2.00237 A7 2.21145 -0.00023 -0.00025 -0.00058 -0.00083 2.21062 A8 2.00233 0.00004 -0.00056 0.00060 0.00004 2.00237 A9 2.06940 0.00018 0.00081 -0.00002 0.00080 2.07020 A10 2.14044 0.00007 0.00015 0.00025 0.00040 2.14084 A11 2.11603 -0.00008 0.00003 -0.00040 -0.00037 2.11566 A12 2.02671 0.00001 -0.00018 0.00015 -0.00002 2.02669 D1 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00012 0.00000 -0.00001 0.00013 0.00012 0.00024 D6 -3.14148 0.00000 -0.00001 0.00012 0.00012 -3.14136 D7 -3.14148 0.00000 -0.00001 0.00012 0.00012 -3.14136 D8 0.00011 0.00000 -0.00001 0.00012 0.00011 0.00022 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D12 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.002520 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-7.241835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228686 -0.809198 -0.000050 2 6 0 0.088244 -0.718453 0.000042 3 1 0 -1.868585 0.052329 -0.000170 4 1 0 -1.720296 -1.762641 -0.000015 5 1 0 0.666718 -1.624542 0.000143 6 6 0 0.887348 0.525445 0.000012 7 6 0 0.422396 1.760903 0.000140 8 1 0 1.951914 0.376014 -0.000122 9 1 0 -0.627177 1.984725 0.000293 10 1 0 1.085167 2.604390 0.000101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320052 0.000000 3 H 1.073173 2.103160 0.000000 4 H 1.072723 2.088336 1.821018 0.000000 5 H 2.063333 1.075003 3.039681 2.391006 0.000000 6 C 2.501773 1.478461 2.796248 3.469170 2.161277 7 C 3.054749 2.501772 2.857940 4.123893 3.394250 8 H 3.394251 2.161278 3.834186 4.249585 2.377804 9 H 2.857939 2.796247 2.296790 3.903545 3.834185 10 H 4.123893 3.469170 3.903545 5.190528 4.249584 6 7 8 9 10 6 C 0.000000 7 C 1.320052 0.000000 8 H 1.075002 2.063333 0.000000 9 H 2.103160 1.073173 3.039681 0.000000 10 H 2.088336 1.072723 2.391006 1.821018 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 1.527375 -0.499116 -0.000087 2 6 0 0.739230 0.559830 0.000006 3 1 0 1.148396 -1.503146 -0.000206 4 1 0 2.595264 -0.397398 -0.000051 5 1 0 1.188901 1.536265 0.000106 6 6 0 -0.739231 0.559830 -0.000024 7 6 0 -1.527374 -0.499117 0.000103 8 1 0 -1.188903 1.536265 -0.000158 9 1 0 -1.148395 -1.503146 0.000257 10 1 0 -2.595264 -0.397399 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8582883 5.7307269 4.5403535 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4909741254 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.44D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\JS_cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1534391. 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(RHF) = -154.053943289 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0021 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 -0.000024604 0.000024565 -0.000000325 2 6 0.000029618 -0.000017168 0.000000350 3 1 0.000000867 -0.000011080 -0.000000626 4 1 -0.000002230 -0.000006319 0.000000330 5 1 -0.000002693 0.000011271 0.000000086 6 6 0.000027815 -0.000019909 -0.000000364 7 6 -0.000032828 0.000012456 0.000000327 8 1 -0.000011349 -0.000002352 -0.000000076 9 1 0.000010502 0.000003811 0.000000630 10 1 0.000004901 0.000004725 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032828 RMS 0.000013408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025784 RMS 0.000008049 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= -7.28D-07 DEPred=-7.24D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.13D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.01700 0.01701 0.03068 0.03068 Eigenvalues --- 0.03069 0.03069 0.13166 0.15807 0.16000 Eigenvalues --- 0.16000 0.16000 0.16232 0.22000 0.23236 Eigenvalues --- 0.33152 0.33825 0.33875 0.33875 0.33875 Eigenvalues --- 0.36118 0.38771 0.60471 0.66873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.37115397D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00013 -0.00099 0.00086 Iteration 1 RMS(Cart)= 0.00015367 RMS(Int)= 0.00000001 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 2.49454 0.00003 0.00000 0.00004 0.00004 2.49458 R2 2.02800 -0.00001 0.00000 -0.00003 -0.00003 2.02797 R3 2.02715 0.00001 0.00000 0.00002 0.00002 2.02717 R4 2.03146 -0.00001 0.00000 -0.00003 -0.00003 2.03143 R5 2.79389 0.00000 0.00000 0.00000 0.00000 2.79388 R6 2.49454 0.00003 0.00000 0.00004 0.00004 2.49458 R7 2.03146 -0.00001 0.00000 -0.00003 -0.00003 2.03143 R8 2.02800 -0.00001 0.00000 -0.00003 -0.00003 2.02797 R9 2.02715 0.00001 0.00000 0.00002 0.00002 2.02717 A1 2.14084 0.00001 0.00000 0.00005 0.00006 2.14090 A2 2.11566 -0.00001 0.00000 -0.00003 -0.00003 2.11562 A3 2.02669 0.00000 0.00000 -0.00002 -0.00002 2.02666 A4 2.07020 0.00001 0.00001 0.00003 0.00003 2.07023 A5 2.21062 0.00000 0.00000 -0.00001 -0.00002 2.21061 A6 2.00237 0.00000 0.00000 -0.00001 -0.00002 2.00235 A7 2.21062 0.00000 0.00000 -0.00001 -0.00002 2.21060 A8 2.00237 0.00000 0.00000 -0.00001 -0.00002 2.00235 A9 2.07020 0.00001 0.00001 0.00003 0.00003 2.07023 A10 2.14084 0.00001 0.00000 0.00005 0.00006 2.14090 A11 2.11566 -0.00001 0.00000 -0.00003 -0.00003 2.11562 A12 2.02669 0.00000 0.00000 -0.00002 -0.00002 2.02666 D1 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D2 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D3 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D5 0.00024 0.00000 0.00000 0.00029 0.00029 0.00053 D6 -3.14136 0.00000 0.00000 0.00028 0.00028 -3.14108 D7 -3.14136 0.00000 0.00000 0.00028 0.00028 -3.14108 D8 0.00022 0.00000 0.00000 0.00027 0.00027 0.00049 D9 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D11 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D12 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-3.225973D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3201 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0732 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0727 -DE/DX = 0.0 ! ! R4 R(2,5) 1.075 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4785 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3201 -DE/DX = 0.0 ! ! R7 R(6,8) 1.075 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0732 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.6613 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2182 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.1205 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.6136 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.6593 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.7271 -DE/DX = 0.0 ! ! A7 A(2,6,7) 126.6593 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.7272 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.6135 -DE/DX = 0.0 ! ! A10 A(6,7,9) 122.6613 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.2182 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.1205 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9989 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0006 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0007 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.9998 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0136 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.9868 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9869 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0127 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 0.0006 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -179.9998 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -179.9989 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228686 -0.809198 -0.000050 2 6 0 0.088244 -0.718453 0.000042 3 1 0 -1.868585 0.052329 -0.000170 4 1 0 -1.720296 -1.762641 -0.000015 5 1 0 0.666718 -1.624542 0.000143 6 6 0 0.887348 0.525445 0.000012 7 6 0 0.422396 1.760903 0.000140 8 1 0 1.951914 0.376014 -0.000122 9 1 0 -0.627177 1.984725 0.000293 10 1 0 1.085167 2.604390 0.000101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320052 0.000000 3 H 1.073173 2.103160 0.000000 4 H 1.072723 2.088336 1.821018 0.000000 5 H 2.063333 1.075003 3.039681 2.391006 0.000000 6 C 2.501773 1.478461 2.796248 3.469170 2.161277 7 C 3.054749 2.501772 2.857940 4.123893 3.394250 8 H 3.394251 2.161278 3.834186 4.249585 2.377804 9 H 2.857939 2.796247 2.296790 3.903545 3.834185 10 H 4.123893 3.469170 3.903545 5.190528 4.249584 6 7 8 9 10 6 C 0.000000 7 C 1.320052 0.000000 8 H 1.075002 2.063333 0.000000 9 H 2.103160 1.073173 3.039681 0.000000 10 H 2.088336 1.072723 2.391006 1.821018 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 1.527375 -0.499116 -0.000087 2 6 0 0.739230 0.559830 0.000006 3 1 0 1.148396 -1.503146 -0.000206 4 1 0 2.595264 -0.397398 -0.000051 5 1 0 1.188901 1.536265 0.000106 6 6 0 -0.739231 0.559830 -0.000024 7 6 0 -1.527374 -0.499117 0.000103 8 1 0 -1.188903 1.536265 -0.000158 9 1 0 -1.148395 -1.503146 0.000257 10 1 0 -2.595264 -0.397399 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8582883 5.7307269 4.5403535 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17783 -11.17731 -11.16571 -11.16563 -1.09057 Alpha occ. eigenvalues -- -1.00018 -0.84107 -0.72718 -0.67653 -0.61704 Alpha occ. eigenvalues -- -0.58719 -0.51515 -0.48954 -0.44450 -0.32536 Alpha virt. eigenvalues -- 0.12362 0.27048 0.28341 0.28714 0.33427 Alpha virt. eigenvalues -- 0.38229 0.38741 0.40188 0.51439 0.57168 Alpha virt. eigenvalues -- 0.66830 0.83500 0.90952 0.96423 0.97086 Alpha virt. eigenvalues -- 1.03803 1.08825 1.10727 1.12659 1.13213 Alpha virt. eigenvalues -- 1.14094 1.31379 1.32314 1.38044 1.40609 Alpha virt. eigenvalues -- 1.44622 1.49708 1.60662 1.68679 1.69150 Alpha virt. eigenvalues -- 1.83643 1.97930 2.22947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193066 0.541609 0.398293 0.396529 -0.040387 -0.080306 2 C 0.541609 5.209050 -0.052825 -0.050345 0.401725 0.319375 3 H 0.398293 -0.052825 0.460347 -0.021432 0.002144 -0.001506 4 H 0.396529 -0.050345 -0.021432 0.457742 -0.002513 0.002446 5 H -0.040387 0.401725 0.002144 -0.002513 0.446993 -0.038509 6 C -0.080306 0.319375 -0.001506 0.002446 -0.038509 5.209051 7 C -0.003572 -0.080306 0.000690 -0.000039 0.001918 0.541609 8 H 0.001918 -0.038509 0.000058 -0.000041 -0.000475 0.401725 9 H 0.000690 -0.001506 0.002517 -0.000031 0.000058 -0.052825 10 H -0.000039 0.002446 -0.000031 0.000000 -0.000041 -0.050345 7 8 9 10 1 C -0.003572 0.001918 0.000690 -0.000039 2 C -0.080306 -0.038509 -0.001506 0.002446 3 H 0.000690 0.000058 0.002517 -0.000031 4 H -0.000039 -0.000041 -0.000031 0.000000 5 H 0.001918 -0.000475 0.000058 -0.000041 6 C 0.541609 0.401725 -0.052825 -0.050345 7 C 5.193067 -0.040387 0.398293 0.396529 8 H -0.040387 0.446993 0.002144 -0.002513 9 H 0.398293 0.002144 0.460347 -0.021432 10 H 0.396529 -0.002513 -0.021432 0.457742 Mulliken charges: 1 1 C -0.407802 2 C -0.250715 3 H 0.211746 4 H 0.217683 5 H 0.229087 6 C -0.250715 7 C -0.407802 8 H 0.229088 9 H 0.211746 10 H 0.217683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021628 2 C -0.021628 6 C -0.021628 7 C 0.021628 Electronic spatial extent (au): = 304.7815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0341 Z= 0.0000 Tot= 0.0341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9057 YY= -22.5253 ZZ= -29.2819 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9986 YY= 2.3790 ZZ= -4.3776 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2891 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.2976 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0269 YYZ= 0.0000 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.2533 YYYY= -89.2185 ZZZZ= -30.8466 XXXY= 0.0000 XXXZ= 0.0058 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 0.0062 ZZZY= 0.0006 XXYY= -61.6183 XXZZ= -59.8791 YYZZ= -23.0582 XXYZ= 0.0000 YYXZ= 0.0018 ZZXY= 0.0000 N-N= 1.054909741254D+02 E-N=-5.688204248017D+02 KE= 1.537321788853D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|3-21G|C4H6|JS4211|27-Nov-2013| 0||# opt hf/3-21g geom=connectivity||JS_cisbutadiene_opt||0,1|C,-1.228 6857119,-0.8091976936,-0.0000503259|C,0.0882438236,-0.7184526888,0.000 041845|H,-1.8685848641,0.0523293329,-0.0001702054|H,-1.7202963295,-1.7 626408925,-0.000015109|H,0.6667183453,-1.6245419086,0.0001425042|C,0.8 873475302,0.5254447736,0.0000118399|C,0.4223962971,1.7609032947,0.0001 395179|H,1.9519135347,0.376014129,-0.0001217173|H,-0.6271768958,1.9847 247824,0.0002930527|H,1.0851667604,2.6043900809,0.0001008679||Version= EM64W-G09RevD.01|State=1-A|HF=-154.0539433|RMSD=2.543e-009|RMSF=1.341e -005|Dipole=0.0112957,-0.0072562,-0.0000003|Quadrupole=1.6861155,1.568 5232,-3.2546387,-0.1286269,-0.0001125,-0.000019|PG=C01 [X(C4H6)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 14:30:51 2013.