Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2736. 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/6-31g(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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_optd -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.52738 -0.49912 -0.00009 C 0.73923 0.55983 0.00001 H 1.1484 -1.50315 -0.00021 H 2.59526 -0.3974 -0.00005 H 1.1889 1.53627 0.00011 C -0.73923 0.55983 -0.00002 C -1.52737 -0.49912 0.0001 H -1.1889 1.53627 -0.00016 H -1.1484 -1.50315 0.00026 H -2.59526 -0.3974 0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3201 estimate D2E/DX2 ! ! R2 R(1,3) 1.0732 estimate D2E/DX2 ! ! R3 R(1,4) 1.0727 estimate D2E/DX2 ! ! R4 R(2,5) 1.075 estimate D2E/DX2 ! ! R5 R(2,6) 1.4785 estimate D2E/DX2 ! ! R6 R(6,7) 1.3201 estimate D2E/DX2 ! ! R7 R(6,8) 1.075 estimate D2E/DX2 ! ! R8 R(7,9) 1.0732 estimate D2E/DX2 ! ! R9 R(7,10) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.6613 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.2182 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.1205 estimate D2E/DX2 ! ! A4 A(1,2,5) 118.6135 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.6593 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.7272 estimate D2E/DX2 ! ! A7 A(2,6,7) 126.6592 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.7272 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.6136 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.6614 estimate D2E/DX2 ! ! A11 A(6,7,10) 121.2181 estimate D2E/DX2 ! ! A12 A(9,7,10) 116.1205 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9989 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0005 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0008 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0136 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.9868 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -179.9869 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0127 estimate D2E/DX2 ! ! D9 D(2,6,7,9) 0.0007 estimate D2E/DX2 ! ! D10 D(2,6,7,10) -179.9998 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -179.9989 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 0.0006 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 1.527375 -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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320053 0.000000 3 H 1.073173 2.103161 0.000000 4 H 1.072722 2.088336 1.821018 0.000000 5 H 2.063332 1.075002 3.039681 2.391006 0.000000 6 C 2.501773 1.478461 2.796249 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 2.857940 2.796247 2.296791 3.903545 3.834185 10 H 4.123894 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 2.103161 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): 21.8582793 5.7307269 4.5403531 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4909672503 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= 72 RedAO= T EigKep= 2.66D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 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=4344488. 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) = -154.913381817 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.23200 -11.23128 -11.22103 -11.22102 -1.08656 Alpha occ. eigenvalues -- -0.99517 -0.84080 -0.72633 -0.66847 -0.61126 Alpha occ. eigenvalues -- -0.58311 -0.51554 -0.49140 -0.43700 -0.32146 Alpha virt. eigenvalues -- 0.12409 0.24833 0.26247 0.27850 0.30586 Alpha virt. eigenvalues -- 0.34991 0.36034 0.36583 0.47673 0.50888 Alpha virt. eigenvalues -- 0.62055 0.64860 0.73410 0.75135 0.81033 Alpha virt. eigenvalues -- 0.82089 0.82717 0.89260 0.93352 0.93812 Alpha virt. eigenvalues -- 0.94580 1.10290 1.13503 1.17303 1.17581 Alpha virt. eigenvalues -- 1.21939 1.22222 1.26912 1.29584 1.31706 Alpha virt. eigenvalues -- 1.42768 1.50233 1.61199 1.72860 1.75130 Alpha virt. eigenvalues -- 1.80732 1.93876 2.05358 2.07666 2.21143 Alpha virt. eigenvalues -- 2.29871 2.34220 2.45262 2.48674 2.57158 Alpha virt. eigenvalues -- 2.60680 2.62715 2.89471 2.90208 2.94040 Alpha virt. eigenvalues -- 3.00699 3.25400 3.47879 4.50417 4.58509 Alpha virt. eigenvalues -- 4.62613 4.91310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043851 0.656697 0.395395 0.395433 -0.040388 -0.049938 2 C 0.656697 4.867099 -0.041445 -0.034643 0.394658 0.399512 3 H 0.395395 -0.041445 0.494991 -0.028126 0.003410 -0.003656 4 H 0.395433 -0.034643 -0.028126 0.487591 -0.003860 0.002521 5 H -0.040388 0.394658 0.003410 -0.003860 0.499185 -0.039483 6 C -0.049938 0.399512 -0.003656 0.002521 -0.039483 4.867099 7 C -0.013958 -0.049939 0.001519 0.000042 0.003249 0.656697 8 H 0.003249 -0.039483 0.000035 -0.000105 -0.002055 0.394658 9 H 0.001519 -0.003656 0.001262 -0.000056 0.000035 -0.041445 10 H 0.000042 0.002521 -0.000056 0.000002 -0.000105 -0.034643 7 8 9 10 1 C -0.013958 0.003249 0.001519 0.000042 2 C -0.049939 -0.039483 -0.003656 0.002521 3 H 0.001519 0.000035 0.001262 -0.000056 4 H 0.000042 -0.000105 -0.000056 0.000002 5 H 0.003249 -0.002055 0.000035 -0.000105 6 C 0.656697 0.394658 -0.041445 -0.034643 7 C 5.043851 -0.040388 0.395395 0.395433 8 H -0.040388 0.499185 0.003410 -0.003860 9 H 0.395395 0.003410 0.494990 -0.028126 10 H 0.395433 -0.003860 -0.028126 0.487591 Mulliken charges: 1 1 C -0.391903 2 C -0.151323 3 H 0.176671 4 H 0.181201 5 H 0.185354 6 C -0.151323 7 C -0.391903 8 H 0.185354 9 H 0.176671 10 H 0.181201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034031 2 C 0.034031 6 C 0.034031 7 C -0.034031 Electronic spatial extent (au): = 304.1609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0664 Z= 0.0000 Tot= 0.0664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9443 YY= -22.3638 ZZ= -28.5702 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6818 YY= 2.2623 ZZ= -3.9441 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3889 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.2795 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1663 YYZ= 0.0000 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.7211 YYYY= -91.8014 ZZZZ= -30.5769 XXXY= 0.0000 XXXZ= 0.0057 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= 0.0061 ZZZY= 0.0006 XXYY= -62.3190 XXZZ= -59.3443 YYZZ= -22.9635 XXYZ= 0.0000 YYXZ= 0.0018 ZZXY= 0.0000 N-N= 1.054909672503D+02 E-N=-5.712830488319D+02 KE= 1.548392690832D+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 0.001826962 -0.000585283 -0.000000415 2 6 -0.002170518 0.000232168 0.000000297 3 1 -0.000583864 -0.001590961 -0.000000877 4 1 0.001669002 0.000526987 0.000000400 5 1 0.001545626 0.001417296 0.000000372 6 6 0.002170980 0.000232320 -0.000000570 7 6 -0.001828621 -0.000584713 0.000000820 8 1 -0.001545439 0.001416974 -0.000000317 9 1 0.000584168 -0.001591561 0.000000846 10 1 -0.001668297 0.000526773 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170980 RMS 0.001118966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003062301 RMS 0.001362459 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 --- 0.01051 0.02134 0.02134 0.03146 0.03146 Eigenvalues --- 0.03146 0.03146 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34746 0.36605 0.36605 0.36832 0.36832 Eigenvalues --- 0.36888 0.36888 0.61918 0.61918 RFO step: Lambda=-1.85758779D-04 EMin= 1.05086711D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01699415 RMS(Int)= 0.00005953 Iteration 2 RMS(Cart)= 0.00010905 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49454 0.00306 0.00000 0.00494 0.00494 2.49948 R2 2.02800 0.00169 0.00000 0.00460 0.00460 2.03260 R3 2.02715 0.00171 0.00000 0.00464 0.00464 2.03179 R4 2.03146 0.00193 0.00000 0.00528 0.00528 2.03674 R5 2.79389 0.00229 0.00000 0.00658 0.00658 2.80047 R6 2.49454 0.00306 0.00000 0.00494 0.00494 2.49948 R7 2.03146 0.00193 0.00000 0.00528 0.00528 2.03674 R8 2.02800 0.00170 0.00000 0.00460 0.00460 2.03260 R9 2.02715 0.00171 0.00000 0.00464 0.00464 2.03179 A1 2.14084 0.00027 0.00000 0.00168 0.00168 2.14252 A2 2.11566 -0.00051 0.00000 -0.00316 -0.00316 2.11250 A3 2.02669 0.00024 0.00000 0.00148 0.00148 2.02816 A4 2.07020 -0.00193 0.00000 -0.01017 -0.01017 2.06003 A5 2.21062 0.00221 0.00000 0.01006 0.01006 2.22068 A6 2.00237 -0.00028 0.00000 0.00011 0.00011 2.00248 A7 2.21062 0.00221 0.00000 0.01006 0.01006 2.22068 A8 2.00237 -0.00028 0.00000 0.00011 0.00011 2.00248 A9 2.07020 -0.00193 0.00000 -0.01017 -0.01017 2.06003 A10 2.14084 0.00027 0.00000 0.00168 0.00168 2.14252 A11 2.11566 -0.00051 0.00000 -0.00316 -0.00316 2.11250 A12 2.02669 0.00024 0.00000 0.00148 0.00148 2.02816 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 0.00009 0.00009 0.00033 D6 -3.14136 0.00000 0.00000 0.00008 0.00008 -3.14129 D7 -3.14136 0.00000 0.00000 0.00008 0.00008 -3.14129 D8 0.00022 0.00000 0.00000 0.00007 0.00007 0.00029 D9 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D10 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D11 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D12 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.003062 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.047071 0.001800 NO RMS Displacement 0.017071 0.001200 NO Predicted change in Energy=-9.294189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541309 -0.498795 -0.000104 2 6 0 0.740971 0.554254 0.000019 3 1 0 1.173304 -1.509489 -0.000286 4 1 0 2.610200 -0.382710 -0.000038 5 1 0 1.191923 1.533176 0.000161 6 6 0 -0.740972 0.554254 -0.000038 7 6 0 -1.541309 -0.498796 0.000121 8 1 0 -1.191923 1.533175 -0.000213 9 1 0 -1.173304 -1.509490 0.000337 10 1 0 -2.610200 -0.382712 0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322669 0.000000 3 H 1.075607 2.108542 0.000000 4 H 1.075176 2.090914 1.826007 0.000000 5 H 2.061789 1.077796 3.042722 2.383722 0.000000 6 C 2.513506 1.481942 2.814869 3.479691 2.166649 7 C 3.082617 2.513506 2.896657 4.153131 3.405798 8 H 3.405798 2.166649 3.853843 4.257553 2.383846 9 H 2.896658 2.814869 2.346608 3.947725 3.853843 10 H 4.153131 3.479691 3.947725 5.220400 4.257553 6 7 8 9 10 6 C 0.000000 7 C 1.322669 0.000000 8 H 1.077796 2.061789 0.000000 9 H 2.108542 1.075607 3.042722 0.000000 10 H 2.090914 1.075176 2.383722 1.826007 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 1.541309 -0.497044 -0.000104 2 6 0 0.740971 0.556005 0.000019 3 1 0 1.173304 -1.507738 -0.000286 4 1 0 2.610200 -0.380960 -0.000038 5 1 0 1.191923 1.534927 0.000161 6 6 0 -0.740971 0.556005 -0.000038 7 6 0 -1.541309 -0.497044 0.000121 8 1 0 -1.191923 1.534927 -0.000213 9 1 0 -1.173304 -1.507738 0.000337 10 1 0 -2.610200 -0.380960 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0083312 5.6426933 4.4911994 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.1385176452 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= 72 RedAO= T EigKep= 2.73D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 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=4344406. 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) = -154.913456366 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0008 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 -0.000349491 0.000070965 -0.000001116 2 6 -0.000828850 -0.000216863 0.000000341 3 1 -0.000087339 0.000053444 -0.000000191 4 1 -0.000282011 0.000174781 0.000000254 5 1 -0.000135149 -0.000082343 0.000000879 6 6 0.000828847 -0.000217023 -0.000000260 7 6 0.000349578 0.000071070 0.000000971 8 1 0.000135080 -0.000082289 -0.000000899 9 1 0.000087348 0.000053469 0.000000227 10 1 0.000281986 0.000174788 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828850 RMS 0.000259084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001682840 RMS 0.000378448 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= -7.45D-05 DEPred=-9.29D-05 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7793D-02 Trust test= 8.02D-01 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.02128 0.02128 0.03146 0.03146 Eigenvalues --- 0.03146 0.03146 0.15370 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16184 0.22000 0.22974 Eigenvalues --- 0.34544 0.36605 0.36707 0.36806 0.36832 Eigenvalues --- 0.36888 0.41119 0.61918 0.65425 RFO step: Lambda=-5.20657026D-06 EMin= 1.05086371D-02 Quartic linear search produced a step of -0.16211. Iteration 1 RMS(Cart)= 0.00287091 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000108 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 2.49948 -0.00067 -0.00080 0.00002 -0.00078 2.49870 R2 2.03260 -0.00002 -0.00075 0.00082 0.00007 2.03268 R3 2.03179 -0.00026 -0.00075 0.00028 -0.00047 2.03132 R4 2.03674 -0.00013 -0.00086 0.00069 -0.00016 2.03658 R5 2.80047 -0.00168 -0.00107 -0.00282 -0.00389 2.79658 R6 2.49948 -0.00067 -0.00080 0.00002 -0.00078 2.49870 R7 2.03674 -0.00013 -0.00086 0.00069 -0.00016 2.03658 R8 2.03260 -0.00002 -0.00075 0.00082 0.00007 2.03268 R9 2.03179 -0.00026 -0.00075 0.00028 -0.00047 2.03132 A1 2.14252 0.00000 -0.00027 0.00032 0.00005 2.14257 A2 2.11250 -0.00021 0.00051 -0.00168 -0.00117 2.11134 A3 2.02816 0.00021 -0.00024 0.00135 0.00111 2.02928 A4 2.06003 0.00032 0.00165 -0.00056 0.00109 2.06111 A5 2.22068 -0.00045 -0.00163 0.00016 -0.00147 2.21921 A6 2.00248 0.00014 -0.00002 0.00040 0.00038 2.00287 A7 2.22068 -0.00045 -0.00163 0.00016 -0.00147 2.21921 A8 2.00248 0.00014 -0.00002 0.00040 0.00038 2.00287 A9 2.06003 0.00032 0.00165 -0.00056 0.00109 2.06111 A10 2.14252 0.00000 -0.00027 0.00032 0.00005 2.14257 A11 2.11250 -0.00021 0.00051 -0.00168 -0.00117 2.11134 A12 2.02816 0.00021 -0.00024 0.00135 0.00111 2.02928 D1 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 D2 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 D3 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D4 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 D5 0.00033 0.00000 -0.00001 0.00010 0.00008 0.00041 D6 -3.14129 0.00000 -0.00001 0.00009 0.00008 -3.14121 D7 -3.14129 0.00000 -0.00001 0.00009 0.00008 -3.14121 D8 0.00029 0.00000 -0.00001 0.00009 0.00008 0.00037 D9 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D10 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D11 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 D12 0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.008090 0.001800 NO RMS Displacement 0.002871 0.001200 NO Predicted change in Energy=-5.440222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538479 -0.499111 -0.000120 2 6 0 0.739942 0.554788 0.000032 3 1 0 1.169023 -1.509317 -0.000354 4 1 0 2.607156 -0.383383 -0.000027 5 1 0 1.191234 1.533458 0.000220 6 6 0 -0.739943 0.554788 -0.000050 7 6 0 -1.538479 -0.499111 0.000137 8 1 0 -1.191235 1.533457 -0.000272 9 1 0 -1.169023 -1.509317 0.000405 10 1 0 -2.607157 -0.383384 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322257 0.000000 3 H 1.075646 2.108231 0.000000 4 H 1.074926 2.089654 1.826459 0.000000 5 H 2.062017 1.077710 3.042855 2.383089 0.000000 6 C 2.510360 1.479885 2.811526 3.476095 2.165003 7 C 3.076957 2.510360 2.889824 4.147250 3.403332 8 H 3.403332 2.165003 3.850882 4.254650 2.382469 9 H 2.889824 2.811526 2.338046 3.940464 3.850882 10 H 4.147250 3.476095 3.940464 5.214313 4.254651 6 7 8 9 10 6 C 0.000000 7 C 1.322257 0.000000 8 H 1.077710 2.062017 0.000000 9 H 2.108231 1.075646 3.042855 0.000000 10 H 2.089654 1.074926 2.383089 1.826459 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 1.538479 -0.497432 -0.000120 2 6 0 0.739942 0.556467 0.000032 3 1 0 1.169023 -1.507638 -0.000354 4 1 0 2.607156 -0.381705 -0.000028 5 1 0 1.191234 1.535136 0.000220 6 6 0 -0.739942 0.556467 -0.000050 7 6 0 -1.538479 -0.497432 0.000137 8 1 0 -1.191234 1.535136 -0.000272 9 1 0 -1.169023 -1.507638 0.000405 10 1 0 -2.607156 -0.381705 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9859270 5.6617383 4.5023175 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.2167146391 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= 72 RedAO= T EigKep= 2.72D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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=4344406. 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) = -154.913461893 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0007 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 0.000098080 -0.000120691 -0.000001111 2 6 -0.000124757 0.000083891 0.000000782 3 1 0.000018583 0.000101727 -0.000000458 4 1 -0.000063819 0.000011756 0.000000220 5 1 0.000019391 -0.000076685 0.000000902 6 6 0.000124760 0.000083869 -0.000000788 7 6 -0.000098043 -0.000120702 0.000001141 8 1 -0.000019403 -0.000076667 -0.000000903 9 1 -0.000018589 0.000101742 0.000000444 10 1 0.000063798 0.000011760 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124760 RMS 0.000067304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101937 RMS 0.000041390 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= -5.53D-06 DEPred=-5.44D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-03 DXNew= 5.0454D-01 1.6179D-02 Trust test= 1.02D+00 RLast= 5.39D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01051 0.02129 0.02129 0.03146 0.03146 Eigenvalues --- 0.03146 0.03146 0.14822 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16425 0.22000 0.23199 Eigenvalues --- 0.36284 0.36419 0.36605 0.36805 0.36832 Eigenvalues --- 0.36888 0.38752 0.61918 0.66446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.04617141D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00809 -0.00809 Iteration 1 RMS(Cart)= 0.00023408 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49870 0.00004 -0.00001 0.00006 0.00005 2.49876 R2 2.03268 -0.00010 0.00000 -0.00027 -0.00027 2.03241 R3 2.03132 -0.00006 0.00000 -0.00017 -0.00017 2.03114 R4 2.03658 -0.00006 0.00000 -0.00016 -0.00016 2.03641 R5 2.79658 -0.00005 -0.00003 -0.00019 -0.00023 2.79635 R6 2.49870 0.00004 -0.00001 0.00006 0.00005 2.49876 R7 2.03658 -0.00006 0.00000 -0.00016 -0.00016 2.03641 R8 2.03268 -0.00010 0.00000 -0.00027 -0.00027 2.03241 R9 2.03132 -0.00006 0.00000 -0.00017 -0.00017 2.03114 A1 2.14257 -0.00001 0.00000 -0.00007 -0.00007 2.14250 A2 2.11134 -0.00001 -0.00001 -0.00010 -0.00011 2.11122 A3 2.02928 0.00002 0.00001 0.00017 0.00018 2.02946 A4 2.06111 -0.00007 0.00001 -0.00039 -0.00038 2.06073 A5 2.21921 0.00003 -0.00001 0.00014 0.00013 2.21933 A6 2.00287 0.00004 0.00000 0.00025 0.00026 2.00312 A7 2.21921 0.00003 -0.00001 0.00014 0.00013 2.21933 A8 2.00287 0.00004 0.00000 0.00025 0.00026 2.00312 A9 2.06111 -0.00007 0.00001 -0.00039 -0.00038 2.06073 A10 2.14257 -0.00001 0.00000 -0.00007 -0.00007 2.14250 A11 2.11134 -0.00001 -0.00001 -0.00010 -0.00011 2.11122 A12 2.02928 0.00002 0.00001 0.00017 0.00018 2.02946 D1 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D2 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D3 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D4 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D5 0.00041 0.00000 0.00000 0.00014 0.00014 0.00054 D6 -3.14121 0.00000 0.00000 0.00013 0.00013 -3.14108 D7 -3.14121 0.00000 0.00000 0.00013 0.00013 -3.14108 D8 0.00037 0.00000 0.00000 0.00012 0.00012 0.00049 D9 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D10 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D11 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D12 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.014963D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3223 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0756 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0749 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.0777 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.4799 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.3223 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0777 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.0756 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0749 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 122.7603 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9706 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2691 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.0931 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 127.1511 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.7557 -DE/DX = 0.0 ! ! A7 A(2,6,7) 127.1511 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.7557 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.0931 -DE/DX = -0.0001 ! ! A10 A(6,7,9) 122.7603 -DE/DX = 0.0 ! ! A11 A(6,7,10) 120.9706 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.2691 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9973 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0015 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0019 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.9992 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0233 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.9778 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9778 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.021 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 0.0016 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -179.9993 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -179.9973 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538479 -0.499111 -0.000120 2 6 0 0.739942 0.554788 0.000032 3 1 0 1.169023 -1.509317 -0.000354 4 1 0 2.607156 -0.383383 -0.000027 5 1 0 1.191234 1.533458 0.000220 6 6 0 -0.739943 0.554788 -0.000050 7 6 0 -1.538479 -0.499111 0.000137 8 1 0 -1.191235 1.533457 -0.000272 9 1 0 -1.169023 -1.509317 0.000405 10 1 0 -2.607157 -0.383384 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322257 0.000000 3 H 1.075646 2.108231 0.000000 4 H 1.074926 2.089654 1.826459 0.000000 5 H 2.062017 1.077710 3.042855 2.383089 0.000000 6 C 2.510360 1.479885 2.811526 3.476095 2.165003 7 C 3.076957 2.510360 2.889824 4.147250 3.403332 8 H 3.403332 2.165003 3.850882 4.254650 2.382469 9 H 2.889824 2.811526 2.338046 3.940464 3.850882 10 H 4.147250 3.476095 3.940464 5.214313 4.254651 6 7 8 9 10 6 C 0.000000 7 C 1.322257 0.000000 8 H 1.077710 2.062017 0.000000 9 H 2.108231 1.075646 3.042855 0.000000 10 H 2.089654 1.074926 2.383089 1.826459 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 1.538479 -0.497432 -0.000120 2 6 0 0.739942 0.556467 0.000032 3 1 0 1.169023 -1.507638 -0.000354 4 1 0 2.607156 -0.381705 -0.000028 5 1 0 1.191234 1.535136 0.000220 6 6 0 -0.739942 0.556467 -0.000050 7 6 0 -1.538479 -0.497432 0.000137 8 1 0 -1.191234 1.535136 -0.000272 9 1 0 -1.169023 -1.507638 0.000405 10 1 0 -2.607156 -0.381705 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9859270 5.6617383 4.5023175 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.23309 -11.23238 -11.22223 -11.22222 -1.08521 Alpha occ. eigenvalues -- -0.99501 -0.83999 -0.72566 -0.66727 -0.61018 Alpha occ. eigenvalues -- -0.58306 -0.51463 -0.49132 -0.43634 -0.32145 Alpha virt. eigenvalues -- 0.12349 0.24674 0.26219 0.27803 0.30472 Alpha virt. eigenvalues -- 0.34939 0.36043 0.36322 0.47620 0.50854 Alpha virt. eigenvalues -- 0.61777 0.64847 0.73280 0.75161 0.81005 Alpha virt. eigenvalues -- 0.82186 0.82691 0.89275 0.93219 0.93689 Alpha virt. eigenvalues -- 0.94569 1.10160 1.13446 1.17032 1.17466 Alpha virt. eigenvalues -- 1.21656 1.21840 1.26664 1.29082 1.31758 Alpha virt. eigenvalues -- 1.42624 1.50271 1.61102 1.72971 1.74962 Alpha virt. eigenvalues -- 1.80688 1.93881 2.05309 2.07460 2.20679 Alpha virt. eigenvalues -- 2.29676 2.33813 2.44771 2.48165 2.56842 Alpha virt. eigenvalues -- 2.60510 2.62419 2.88923 2.90162 2.93561 Alpha virt. eigenvalues -- 3.00092 3.24960 3.47597 4.50064 4.58341 Alpha virt. eigenvalues -- 4.62561 4.91395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044587 0.655107 0.394838 0.395427 -0.040862 -0.049283 2 C 0.655107 4.869140 -0.041143 -0.035001 0.394627 0.398266 3 H 0.394838 -0.041143 0.494476 -0.027853 0.003396 -0.003380 4 H 0.395427 -0.035001 -0.027853 0.487793 -0.003939 0.002481 5 H -0.040862 0.394627 0.003396 -0.003939 0.499973 -0.039204 6 C -0.049283 0.398266 -0.003380 0.002481 -0.039204 4.869140 7 C -0.013095 -0.049283 0.001532 0.000030 0.003170 0.655107 8 H 0.003170 -0.039204 0.000033 -0.000103 -0.002030 0.394627 9 H 0.001532 -0.003380 0.001250 -0.000054 0.000033 -0.041143 10 H 0.000030 0.002481 -0.000054 0.000002 -0.000103 -0.035001 7 8 9 10 1 C -0.013095 0.003170 0.001532 0.000030 2 C -0.049283 -0.039204 -0.003380 0.002481 3 H 0.001532 0.000033 0.001250 -0.000054 4 H 0.000030 -0.000103 -0.000054 0.000002 5 H 0.003170 -0.002030 0.000033 -0.000103 6 C 0.655107 0.394627 -0.041143 -0.035001 7 C 5.044587 -0.040862 0.394838 0.395427 8 H -0.040862 0.499973 0.003396 -0.003939 9 H 0.394838 0.003396 0.494476 -0.027853 10 H 0.395427 -0.003939 -0.027853 0.487793 Mulliken charges: 1 1 C -0.391451 2 C -0.151610 3 H 0.176905 4 H 0.181217 5 H 0.184939 6 C -0.151610 7 C -0.391451 8 H 0.184939 9 H 0.176905 10 H 0.181217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033329 2 C 0.033329 6 C 0.033329 7 C -0.033329 Electronic spatial extent (au): = 306.2613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0637 Z= 0.0000 Tot= 0.0637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9033 YY= -22.3963 ZZ= -28.6079 XY= 0.0000 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7326 YY= 2.2396 ZZ= -3.9721 XY= 0.0000 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3008 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.2124 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1655 YYZ= 0.0000 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.5377 YYYY= -91.5416 ZZZZ= -30.6435 XXXY= 0.0000 XXXZ= 0.0083 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= 0.0073 ZZZY= 0.0006 XXYY= -62.8462 XXZZ= -60.0198 YYZZ= -22.9504 XXYZ= 0.0000 YYXZ= 0.0021 ZZXY= 0.0000 N-N= 1.052167146391D+02 E-N=-5.706977288830D+02 KE= 1.547974648467D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|6-31G(d)|C4H6|JS4211|27-Nov-20 13|0||# opt hf/6-31g(d) geom=connectivity||JS_cisbutadiene_optd||0,1|C ,1.5384786259,-0.4991105013,-0.0001203876|C,0.7399421799,0.5547881699, 0.0000317385|H,1.1690233078,-1.5093165463,-0.0003535493|H,2.6071564857 ,-0.3833827351,-0.0000274217|H,1.1912337405,1.5334576378,0.0002200532| C,-0.7399427286,0.5547877599,-0.0000503547|C,-1.5384786045,-0.49911134 87,0.0001372855|H,-1.1912347969,1.533456955,-0.0002716007|H,-1.1690227 089,-1.5093171983,0.0004046227|H,-2.6071565009,-0.3833841927,0.0000406 141||Version=EM64W-G09RevD.01|State=1-A|HF=-154.9134619|RMSD=2.925e-00 9|RMSF=6.730e-005|Dipole=0.,0.0250447,-0.0000003|Quadrupole=1.2881104, 1.6650533,-2.9531636,0.,0.0002223,-0.0000779|PG=C01 [X(C4H6)]||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 14:37:53 2013.