Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 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; ------------- 3-1 butadiene ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.78947 1.16099 0. H -5.25631 0.23329 0. H -6.85947 1.16099 0. C -5.1142 2.33597 0. H -5.64736 3.26367 0. C -2.95007 1.0109 -0.01932 H -3.54439 0.12159 0.00891 H -1.88417 0.93819 -0.07827 C -3.5427 2.22904 0.01932 H -2.94838 3.11836 -0.00891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,9) 1.5752 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.3552 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,9) 115.9919 estimate D2E/DX2 ! ! A6 A(5,4,9) 123.7762 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A8 A(7,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(8,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(4,9,6) 119.7969 estimate D2E/DX2 ! ! A11 A(4,9,10) 119.8267 estimate D2E/DX2 ! ! A12 A(6,9,10) 120.2269 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,9) -0.7819 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,9) 179.2181 estimate D2E/DX2 ! ! D5 D(1,4,9,6) 2.6285 estimate D2E/DX2 ! ! D6 D(1,4,9,10) 178.1965 estimate D2E/DX2 ! ! D7 D(5,4,9,6) -178.1842 estimate D2E/DX2 ! ! D8 D(5,4,9,10) -2.6162 estimate D2E/DX2 ! ! D9 D(7,6,9,4) -4.4499 estimate D2E/DX2 ! ! D10 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(8,6,9,4) 175.5501 estimate D2E/DX2 ! ! D12 D(8,6,9,10) 0.0 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 -5.789474 1.160991 0.000000 2 1 0 -5.256310 0.233286 0.000000 3 1 0 -6.859474 1.160991 0.000000 4 6 0 -5.114199 2.335968 0.000000 5 1 0 -5.647363 3.263673 0.000000 6 6 0 -2.950069 1.010903 -0.019321 7 1 0 -3.544393 0.121587 0.008911 8 1 0 -1.884171 0.938187 -0.078265 9 6 0 -3.542704 2.229040 0.019321 10 1 0 -2.948380 3.118356 -0.008911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.843434 2.433887 3.912332 2.537643 3.514362 7 H 2.474030 1.715580 3.474219 2.714379 3.780908 8 H 3.912436 3.445915 4.980904 3.520369 4.424435 9 C 2.487786 2.630562 3.484547 1.575248 2.345299 10 H 3.450097 3.694624 4.373558 2.302821 2.702907 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 1.355200 2.107479 2.103938 0.000000 10 H 2.107479 3.055514 2.427032 1.070000 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 1.404544 -0.573442 0.000584 2 1 0 0.812227 -1.464478 -0.010098 3 1 0 2.472265 -0.643027 0.006031 4 6 0 0.807067 0.642923 0.007240 5 1 0 1.399384 1.533960 0.017922 6 6 0 -1.438676 -0.538712 0.004162 7 1 0 -0.903253 -1.464532 -0.028682 8 1 0 -2.507361 -0.542439 0.057053 9 6 0 -0.767922 0.638583 -0.020998 10 1 0 -1.303344 1.564404 0.011846 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6154214 6.2329042 4.6703618 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 104.6721694010 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= 7.12D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=1534431. 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) = -154.035662070 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0040 ********************************************************************** 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 -- -11.19137 -11.19079 -11.16798 -11.16772 -1.07790 Alpha occ. eigenvalues -- -0.98677 -0.82716 -0.73031 -0.67972 -0.60502 Alpha occ. eigenvalues -- -0.57876 -0.52075 -0.48961 -0.42908 -0.32011 Alpha virt. eigenvalues -- 0.12289 0.25645 0.28197 0.28742 0.33846 Alpha virt. eigenvalues -- 0.35218 0.39960 0.41220 0.48311 0.55339 Alpha virt. eigenvalues -- 0.66019 0.84708 0.94065 0.94809 0.96881 Alpha virt. eigenvalues -- 1.04821 1.07504 1.08983 1.09250 1.11780 Alpha virt. eigenvalues -- 1.14625 1.29875 1.33315 1.38208 1.42059 Alpha virt. eigenvalues -- 1.42741 1.49652 1.60659 1.67903 1.73057 Alpha virt. eigenvalues -- 1.82585 1.96095 2.22200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231246 0.399215 0.393670 0.529909 -0.037966 -0.018989 2 H 0.399215 0.457545 -0.018463 -0.053445 0.001711 -0.004209 3 H 0.393670 -0.018463 0.453731 -0.048720 -0.001193 0.000122 4 C 0.529909 -0.053445 -0.048720 5.215754 0.397088 -0.076169 5 H -0.037966 0.001711 -0.001193 0.397088 0.422973 0.001002 6 C -0.018989 -0.004209 0.000122 -0.076169 0.001002 5.223437 7 H -0.004018 0.003852 0.000008 -0.001336 0.000061 0.397895 8 H 0.000135 0.000020 0.000000 0.002227 -0.000020 0.394636 9 C -0.091104 -0.002003 0.002507 0.331581 -0.021059 0.539044 10 H 0.001562 0.000093 -0.000027 -0.027180 0.000209 -0.038604 7 8 9 10 1 C -0.004018 0.000135 -0.091104 0.001562 2 H 0.003852 0.000020 -0.002003 0.000093 3 H 0.000008 0.000000 0.002507 -0.000027 4 C -0.001336 0.002227 0.331581 -0.027180 5 H 0.000061 -0.000020 -0.021059 0.000209 6 C 0.397895 0.394636 0.539044 -0.038604 7 H 0.459951 -0.018253 -0.053897 0.001821 8 H -0.018253 0.449969 -0.048607 -0.001432 9 C -0.053897 -0.048607 5.194391 0.396022 10 H 0.001821 -0.001432 0.396022 0.435612 Mulliken charges: 1 1 C -0.403660 2 H 0.215684 3 H 0.218367 4 C -0.269709 5 H 0.237195 6 C -0.418165 7 H 0.213915 8 H 0.221324 9 C -0.246875 10 H 0.231923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030391 4 C -0.032514 6 C 0.017074 9 C -0.014951 Electronic spatial extent (au): = 297.5009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0484 Y= 0.0762 Z= 0.0471 Tot= 0.1019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9749 YY= -22.4904 ZZ= -29.6047 XY= 0.1191 XZ= -0.1329 YZ= 0.0825 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0485 YY= 2.5330 ZZ= -4.5814 XY= 0.1191 XZ= -0.1329 YZ= 0.0825 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1096 YYY= 0.8691 ZZZ= 0.0716 XYY= 0.1923 XXY= 0.7158 XXZ= 0.4830 XZZ= 0.0281 YZZ= -0.0618 YYZ= 0.0349 XYZ= 0.0398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.2306 YYYY= -101.0111 ZZZZ= -31.4388 XXXY= 0.2769 XXXZ= -1.0343 YYYX= 0.4764 YYYZ= 0.3199 ZZZX= -0.1792 ZZZY= 0.0809 XXYY= -58.4543 XXZZ= -56.2626 YYZZ= -25.1292 XXYZ= -0.0006 YYXZ= -0.0722 ZZXY= 0.0275 N-N= 1.046721694010D+02 E-N=-5.669104786558D+02 KE= 1.534209361305D+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 0.009406547 0.049421102 -0.000390461 2 1 -0.012489507 -0.000475884 0.000181892 3 1 -0.001809817 -0.004841369 -0.000452772 4 6 0.023014859 -0.059612321 0.005076803 5 1 0.007733964 0.004397288 0.000003656 6 6 -0.013244059 0.049185698 0.003391413 7 1 0.011983947 -0.002218694 -0.001585849 8 1 0.001076528 -0.004014475 0.001928570 9 6 -0.023283685 -0.035009158 -0.009090858 10 1 -0.002388776 0.003167813 0.000937605 ------------------------------------------------------------------- Cartesian Forces: Max 0.059612321 RMS 0.019619468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059165250 RMS 0.019455576 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 --- 0.00230 0.01409 0.01473 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22007 Eigenvalues --- 0.25611 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-4.24338409D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.21290614 RMS(Int)= 0.01342939 Iteration 2 RMS(Cart)= 0.01731506 RMS(Int)= 0.00013116 Iteration 3 RMS(Cart)= 0.00012888 RMS(Int)= 0.00011987 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00581 0.00000 -0.01075 -0.01075 2.01125 R2 2.02201 0.00181 0.00000 0.00335 0.00335 2.02536 R3 2.56096 -0.03580 0.00000 -0.04723 -0.04723 2.51373 R4 2.02201 -0.00004 0.00000 -0.00008 -0.00008 2.02193 R5 2.97679 -0.02660 0.00000 -0.06838 -0.06838 2.90840 R6 2.02201 -0.00485 0.00000 -0.00898 -0.00898 2.01302 R7 2.02201 0.00124 0.00000 0.00229 0.00229 2.02430 R8 2.56096 -0.03880 0.00000 -0.05118 -0.05118 2.50978 R9 2.02201 0.00128 0.00000 0.00237 0.00237 2.02438 A1 2.09241 -0.01072 0.00000 -0.04065 -0.04065 2.05177 A2 2.09836 0.01165 0.00000 0.04418 0.04418 2.14253 A3 2.09241 -0.00093 0.00000 -0.00353 -0.00353 2.08888 A4 2.09836 -0.02059 0.00000 -0.05238 -0.05239 2.04597 A5 2.02444 0.05917 0.00000 0.17303 0.17302 2.19746 A6 2.16030 -0.03857 0.00000 -0.12056 -0.12057 2.03973 A7 2.09241 -0.01023 0.00000 -0.03880 -0.03881 2.05360 A8 2.09836 0.01252 0.00000 0.04747 0.04746 2.14581 A9 2.09241 -0.00229 0.00000 -0.00868 -0.00869 2.08372 A10 2.09085 0.04443 0.00000 0.13034 0.13010 2.22096 A11 2.09137 -0.02582 0.00000 -0.07813 -0.07838 2.01299 A12 2.09836 -0.01835 0.00000 -0.04957 -0.04980 2.04856 D1 3.14159 -0.00005 0.00000 -0.00136 -0.00146 3.14013 D2 -0.01365 0.00037 0.00000 0.00488 0.00498 -0.00866 D3 0.00000 0.00018 0.00000 0.00128 0.00118 0.00118 D4 3.12795 0.00061 0.00000 0.00752 0.00762 3.13557 D5 0.04588 -0.00185 0.00000 -0.02240 -0.02213 0.02375 D6 3.11012 0.00117 0.00000 0.01446 0.01439 3.12450 D7 -3.10990 -0.00121 0.00000 -0.01520 -0.01513 -3.12503 D8 -0.04566 0.00181 0.00000 0.02166 0.02139 -0.02427 D9 -0.07767 0.00215 0.00000 0.02674 0.02691 -0.05076 D10 3.14159 -0.00056 0.00000 -0.00903 -0.00920 3.13240 D11 3.06393 0.00311 0.00000 0.03736 0.03753 3.10145 D12 0.00000 0.00040 0.00000 0.00159 0.00142 0.00142 Item Value Threshold Converged? Maximum Force 0.059165 0.000450 NO RMS Force 0.019456 0.000300 NO Maximum Displacement 0.649065 0.001800 NO RMS Displacement 0.216334 0.001200 NO Predicted change in Energy=-2.205880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.932626 1.186121 0.002559 2 1 0 -5.599781 0.175212 -0.003212 3 1 0 -6.990200 1.359921 0.007654 4 6 0 -5.095202 2.219644 0.000737 5 1 0 -5.526245 3.198926 0.005650 6 6 0 -2.813023 1.037130 -0.021711 7 1 0 -3.226866 0.055836 0.001647 8 1 0 -1.746061 1.126227 -0.055670 9 6 0 -3.558410 2.136116 0.001166 10 1 0 -3.048124 3.077849 -0.017085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064310 0.000000 3 H 1.071772 1.826724 0.000000 4 C 1.330208 2.105782 2.080910 0.000000 5 H 2.053421 3.024621 2.350554 1.069960 0.000000 6 C 3.123253 2.917064 4.189733 2.570445 3.469248 7 H 2.932351 2.375921 3.982883 2.858802 3.894377 8 H 4.187397 3.969677 5.249725 3.523562 4.311569 9 C 2.557223 2.830611 3.518480 1.539060 2.236506 10 H 3.449547 3.864770 4.300215 2.219766 2.481181 6 7 8 9 10 6 C 0.000000 7 H 1.065247 0.000000 8 H 1.071213 1.828060 0.000000 9 C 1.328117 2.106534 2.075503 0.000000 10 H 2.054221 3.027352 2.346419 1.071255 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 1.557973 -0.508404 0.001430 2 1 0 1.174728 -1.501318 0.000364 3 1 0 2.622952 -0.387968 0.004696 4 6 0 0.773540 0.565894 0.001781 5 1 0 1.253261 1.522280 0.004270 6 6 0 -1.565269 -0.500482 0.002635 7 1 0 -1.201087 -1.501238 -0.022065 8 1 0 -2.626629 -0.358000 0.029320 9 6 0 -0.765463 0.559727 -0.010054 10 1 0 -1.227914 1.525840 0.008671 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7747582 5.4590365 4.3649743 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 104.0975758537 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= 7.31D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000949 0.000041 -0.006357 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -154.050886328 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0030 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 0.010356313 0.017857565 -0.000409063 2 1 0.001048702 -0.006345819 0.000193475 3 1 -0.001269128 -0.002608517 -0.000218873 4 6 0.020160180 -0.019366660 0.002639204 5 1 0.004847207 0.005401697 -0.000063668 6 6 -0.009664622 0.016050240 0.002038273 7 1 -0.001332750 -0.005591087 -0.001027007 8 1 0.001443748 -0.002995393 0.000788454 9 6 -0.023076341 -0.006658955 -0.004321867 10 1 -0.002513308 0.004256929 0.000381071 ------------------------------------------------------------------- Cartesian Forces: Max 0.023076341 RMS 0.008828716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035366786 RMS 0.007553498 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= -1.52D-02 DEPred=-2.21D-02 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1807D-01 Trust test= 6.90D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01460 0.01486 0.02679 0.02681 Eigenvalues --- 0.02681 0.02684 0.14966 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16232 0.20688 0.22170 Eigenvalues --- 0.35391 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.43363 0.52656 0.54079 RFO step: Lambda=-9.33000181D-03 EMin= 2.29999019D-03 Quartic linear search produced a step of 0.18236. Iteration 1 RMS(Cart)= 0.06077519 RMS(Int)= 0.00200909 Iteration 2 RMS(Cart)= 0.00243007 RMS(Int)= 0.00057951 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00057950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01125 0.00635 -0.00196 0.01879 0.01683 2.02809 R2 2.02536 0.00083 0.00061 0.00278 0.00339 2.02875 R3 2.51373 -0.01330 -0.00861 -0.03101 -0.03962 2.47411 R4 2.02193 0.00299 -0.00001 0.00919 0.00918 2.03111 R5 2.90840 -0.03537 -0.01247 -0.16270 -0.17518 2.73323 R6 2.01302 0.00565 -0.00164 0.01674 0.01510 2.02812 R7 2.02430 0.00116 0.00042 0.00374 0.00416 2.02846 R8 2.50978 -0.01157 -0.00933 -0.02752 -0.03685 2.47293 R9 2.02438 0.00254 0.00043 0.00797 0.00841 2.03278 A1 2.05177 -0.00254 -0.00741 -0.02308 -0.03049 2.02128 A2 2.14253 -0.00055 0.00806 0.00213 0.01018 2.15272 A3 2.08888 0.00309 -0.00064 0.02095 0.02030 2.10918 A4 2.04597 0.00757 -0.00955 0.04652 0.03689 2.08286 A5 2.19746 -0.00177 0.03155 0.00895 0.04043 2.23789 A6 2.03973 -0.00580 -0.02199 -0.05534 -0.07739 1.96234 A7 2.05360 -0.00275 -0.00708 -0.02431 -0.03139 2.02222 A8 2.14581 -0.00077 0.00865 0.00103 0.00968 2.15549 A9 2.08372 0.00353 -0.00158 0.02330 0.02171 2.10543 A10 2.22096 -0.00620 0.02373 -0.01763 0.00485 2.22581 A11 2.01299 -0.00116 -0.01429 -0.02146 -0.03696 1.97604 A12 2.04856 0.00740 -0.00908 0.04200 0.03162 2.08018 D1 3.14013 0.00005 -0.00027 -0.00318 -0.00376 3.13637 D2 -0.00866 0.00034 0.00091 0.01758 0.01881 0.01015 D3 0.00118 0.00005 0.00021 -0.00172 -0.00182 -0.00064 D4 3.13557 0.00033 0.00139 0.01905 0.02075 -3.12687 D5 0.02375 -0.00087 -0.00404 -0.06130 -0.06413 -0.04039 D6 3.12450 0.00041 0.00262 0.02734 0.02943 -3.12925 D7 -3.12503 -0.00053 -0.00276 -0.04023 -0.04246 3.11570 D8 -0.02427 0.00075 0.00390 0.04841 0.05111 0.02683 D9 -0.05076 0.00152 0.00491 0.08048 0.08618 0.03542 D10 3.13240 0.00040 -0.00168 -0.00841 -0.01089 3.12151 D11 3.10145 0.00128 0.00684 0.07884 0.08648 -3.09526 D12 0.00142 0.00016 0.00026 -0.01005 -0.01059 -0.00917 Item Value Threshold Converged? Maximum Force 0.035367 0.000450 NO RMS Force 0.007553 0.000300 NO Maximum Displacement 0.207173 0.001800 NO RMS Displacement 0.062077 0.001200 NO Predicted change in Energy=-4.127990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.900132 1.190789 0.007187 2 1 0 -5.603459 0.159468 -0.005396 3 1 0 -6.958079 1.372705 0.021368 4 6 0 -5.048068 2.184803 0.001001 5 1 0 -5.416614 3.194423 0.009681 6 6 0 -2.849447 1.055296 -0.025421 7 1 0 -3.239658 0.055519 -0.021009 8 1 0 -1.779498 1.140432 -0.012096 9 6 0 -3.603378 2.124868 -0.034231 10 1 0 -3.138205 3.094677 -0.019350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073218 0.000000 3 H 1.073567 1.818696 0.000000 4 C 1.309242 2.100115 2.075586 0.000000 5 H 2.061151 3.040738 2.386400 1.074817 0.000000 6 C 3.053867 2.896116 4.121140 2.471927 3.341772 7 H 2.892707 2.366136 3.945051 2.793686 3.820051 8 H 4.120987 3.947786 5.183895 3.431389 4.177076 9 C 2.479777 2.804274 3.438438 1.446361 2.105635 10 H 3.354658 3.833161 4.190260 2.115623 2.280775 6 7 8 9 10 6 C 0.000000 7 H 1.073237 0.000000 8 H 1.073413 1.819116 0.000000 9 C 1.308616 2.101113 2.072714 0.000000 10 H 2.059732 3.040852 2.380171 1.075703 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 1.529504 -0.486565 -0.000374 2 1 0 1.189025 -1.504284 0.010513 3 1 0 2.594335 -0.349911 -0.003000 4 6 0 0.720563 0.542854 -0.005293 5 1 0 1.131876 1.535837 -0.011439 6 6 0 -1.524357 -0.491914 -0.001699 7 1 0 -1.177085 -1.507412 -0.000168 8 1 0 -2.589491 -0.361303 -0.027133 9 6 0 -0.725671 0.544588 0.013863 10 1 0 -1.148895 1.533299 -0.007753 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5534899 5.7761697 4.5987604 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 106.2980459343 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= 6.02D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000013 -0.000025 -0.002921 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1534405. 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) = -154.052432599 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0012 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 -0.011751843 -0.010157261 0.000112870 2 1 0.001105350 0.000088981 -0.000133547 3 1 0.000232060 -0.000644750 0.000526964 4 6 -0.008115971 0.014629527 -0.003231939 5 1 -0.005253603 -0.000863573 0.000438714 6 6 0.012803128 -0.011410418 -0.000358383 7 1 -0.001196984 0.000393451 0.000059518 8 1 0.000051182 -0.001125002 -0.001078435 9 6 0.008791526 0.010682266 0.005188669 10 1 0.003335154 -0.001593220 -0.001524431 ------------------------------------------------------------------- Cartesian Forces: Max 0.014629527 RMS 0.006040799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023827313 RMS 0.006057170 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-03 DEPred=-4.13D-03 R= 3.75D-01 Trust test= 3.75D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01527 0.01567 0.02676 0.02681 Eigenvalues --- 0.02682 0.02698 0.15105 0.15993 0.16000 Eigenvalues --- 0.16000 0.16217 0.16569 0.21921 0.25399 Eigenvalues --- 0.35627 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37243 0.43730 0.53960 0.58701 RFO step: Lambda=-3.76705503D-04 EMin= 2.30011915D-03 Quartic linear search produced a step of -0.38825. Iteration 1 RMS(Cart)= 0.03475783 RMS(Int)= 0.00054767 Iteration 2 RMS(Cart)= 0.00053865 RMS(Int)= 0.00019966 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02809 0.00022 -0.00654 0.00609 -0.00045 2.02764 R2 2.02875 -0.00033 -0.00132 0.00040 -0.00091 2.02783 R3 2.47411 0.01491 0.01538 0.00594 0.02132 2.49543 R4 2.03111 0.00099 -0.00356 0.00443 0.00086 2.03197 R5 2.73323 0.02383 0.06801 -0.00052 0.06749 2.80072 R6 2.02812 0.00007 -0.00586 0.00523 -0.00063 2.02749 R7 2.02846 -0.00005 -0.00161 0.00112 -0.00049 2.02797 R8 2.47293 0.01663 0.01431 0.00878 0.02309 2.49602 R9 2.03278 -0.00002 -0.00326 0.00251 -0.00076 2.03203 A1 2.02128 0.00033 0.01184 -0.00745 0.00438 2.02566 A2 2.15272 -0.00187 -0.00395 -0.00561 -0.00957 2.14315 A3 2.10918 0.00154 -0.00788 0.01309 0.00520 2.11438 A4 2.08286 -0.00319 -0.01432 0.00249 -0.01181 2.07105 A5 2.23789 -0.00426 -0.01570 -0.00625 -0.02193 2.21597 A6 1.96234 0.00745 0.03005 0.00374 0.03380 1.99614 A7 2.02222 0.00009 0.01219 -0.00871 0.00342 2.02564 A8 2.15549 -0.00246 -0.00376 -0.00805 -0.01187 2.14362 A9 2.10543 0.00237 -0.00843 0.01694 0.00846 2.11389 A10 2.22581 -0.00144 -0.00188 -0.00886 -0.01029 2.21552 A11 1.97604 0.00454 0.01435 0.00610 0.02090 1.99693 A12 2.08018 -0.00302 -0.01228 0.00154 -0.01027 2.06991 D1 3.13637 0.00021 0.00146 0.00237 0.00391 3.14028 D2 0.01015 -0.00041 -0.00730 0.00422 -0.00317 0.00698 D3 -0.00064 -0.00016 0.00071 -0.00438 -0.00360 -0.00424 D4 -3.12687 -0.00077 -0.00806 -0.00253 -0.01067 -3.13754 D5 -0.04039 0.00106 0.02490 -0.05397 -0.02945 -0.06983 D6 -3.12925 -0.00061 -0.01143 -0.02657 -0.03779 3.11615 D7 3.11570 0.00056 0.01648 -0.05223 -0.03595 3.07975 D8 0.02683 -0.00112 -0.01984 -0.02482 -0.04429 -0.01746 D9 0.03542 -0.00104 -0.03346 0.04024 0.00651 0.04193 D10 3.12151 0.00093 0.00423 0.01148 0.01598 3.13749 D11 -3.09526 -0.00192 -0.03357 0.01977 -0.01408 -3.10934 D12 -0.00917 0.00004 0.00411 -0.00899 -0.00461 -0.01378 Item Value Threshold Converged? Maximum Force 0.023827 0.000450 NO RMS Force 0.006057 0.000300 NO Maximum Displacement 0.089839 0.001800 NO RMS Displacement 0.034689 0.001200 NO Predicted change in Energy=-1.592932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.907497 1.189073 -0.001519 2 1 0 -5.582994 0.166805 -0.032371 3 1 0 -6.968624 1.346201 0.027241 4 6 0 -5.065966 2.206706 0.004629 5 1 0 -5.464154 3.205066 0.035231 6 6 0 -2.839839 1.049925 -0.012916 7 1 0 -3.255318 0.060863 0.002984 8 1 0 -1.768447 1.111206 -0.017576 9 6 0 -3.585978 2.139571 -0.036436 10 1 0 -3.097719 3.097567 -0.047532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072980 0.000000 3 H 1.073083 1.820577 0.000000 4 C 1.320526 2.104729 2.088322 0.000000 5 H 2.064493 3.041336 2.391417 1.075274 0.000000 6 C 3.070833 2.881871 4.139597 2.508802 3.396172 7 H 2.882175 2.330354 3.929546 2.807684 3.842657 8 H 4.139814 3.929744 5.205678 3.474801 4.247976 9 C 2.508807 2.807115 3.475023 1.482078 2.160546 10 H 3.396957 3.842680 4.249327 2.161099 2.370321 6 7 8 9 10 6 C 0.000000 7 H 1.072902 0.000000 8 H 1.073154 1.820557 0.000000 9 C 1.320835 2.105212 2.088376 0.000000 10 H 2.064107 3.041210 2.390291 1.075303 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 1.535479 -0.497540 0.005602 2 1 0 1.164807 -1.504005 0.035869 3 1 0 2.602836 -0.388633 -0.014316 4 6 0 0.740933 0.557089 -0.010041 5 1 0 1.184129 1.536340 -0.039368 6 6 0 -1.535318 -0.497790 -0.009245 7 1 0 -1.164892 -1.504666 -0.019398 8 1 0 -2.602842 -0.388109 -0.013991 9 6 0 -0.740873 0.557057 0.018360 10 1 0 -1.185368 1.536178 0.023147 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9575527 5.6794493 4.5131804 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 105.3214746316 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= 6.54D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000090 0.000076 0.001094 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -154.053840846 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0022 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 0.000506636 0.000561659 0.000471211 2 1 0.000386778 -0.000081158 -0.000393325 3 1 0.000229113 -0.000006013 0.000193685 4 6 0.001727143 -0.000252685 -0.002508332 5 1 -0.000268428 -0.000305246 0.000078752 6 6 -0.000525787 0.000909547 -0.001949638 7 1 -0.000453494 -0.000069744 0.000915604 8 1 -0.000265545 -0.000019699 -0.000531866 9 6 -0.001449778 -0.000440298 0.004610958 10 1 0.000113361 -0.000296363 -0.000887051 ------------------------------------------------------------------- Cartesian Forces: Max 0.004610958 RMS 0.001175539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002641173 RMS 0.000860458 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.41D-03 DEPred=-1.59D-03 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6171D-01 Trust test= 8.84D-01 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.01503 0.01576 0.02674 0.02681 Eigenvalues --- 0.02693 0.02758 0.15201 0.15992 0.16000 Eigenvalues --- 0.16000 0.16155 0.16261 0.21963 0.26774 Eigenvalues --- 0.36752 0.37222 0.37227 0.37230 0.37230 Eigenvalues --- 0.37278 0.46887 0.53946 0.63861 RFO step: Lambda=-3.29466410D-04 EMin= 2.23032599D-03 Quartic linear search produced a step of -0.02971. Iteration 1 RMS(Cart)= 0.02258510 RMS(Int)= 0.00055402 Iteration 2 RMS(Cart)= 0.00059952 RMS(Int)= 0.00026412 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00026412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02764 0.00021 0.00001 0.00026 0.00027 2.02791 R2 2.02783 -0.00022 0.00003 -0.00052 -0.00049 2.02734 R3 2.49543 -0.00108 -0.00063 -0.00084 -0.00148 2.49395 R4 2.03197 -0.00018 -0.00003 -0.00021 -0.00023 2.03174 R5 2.80072 -0.00264 -0.00201 -0.00403 -0.00603 2.79469 R6 2.02749 0.00025 0.00002 0.00039 0.00041 2.02790 R7 2.02797 -0.00026 0.00001 -0.00059 -0.00058 2.02739 R8 2.49602 -0.00141 -0.00069 -0.00124 -0.00192 2.49409 R9 2.03203 -0.00020 0.00002 -0.00042 -0.00040 2.03163 A1 2.02566 0.00026 -0.00013 0.00014 0.00001 2.02567 A2 2.14315 -0.00045 0.00028 -0.00205 -0.00176 2.14138 A3 2.11438 0.00019 -0.00015 0.00192 0.00176 2.11614 A4 2.07105 0.00043 0.00035 -0.00219 -0.00187 2.06918 A5 2.21597 -0.00159 0.00065 -0.00263 -0.00201 2.21396 A6 1.99614 0.00117 -0.00100 0.00492 0.00388 2.00003 A7 2.02564 0.00026 -0.00010 0.00012 0.00000 2.02564 A8 2.14362 -0.00051 0.00035 -0.00257 -0.00223 2.14140 A9 2.11389 0.00025 -0.00025 0.00252 0.00226 2.11615 A10 2.21552 -0.00149 0.00031 -0.00197 -0.00254 2.21298 A11 1.99693 0.00103 -0.00062 0.00520 0.00371 2.00064 A12 2.06991 0.00051 0.00030 -0.00029 -0.00086 2.06905 D1 3.14028 -0.00020 -0.00012 -0.00316 -0.00328 3.13699 D2 0.00698 -0.00045 0.00009 -0.01889 -0.01879 -0.01181 D3 -0.00424 -0.00005 0.00011 0.00123 0.00133 -0.00291 D4 -3.13754 -0.00030 0.00032 -0.01450 -0.01418 3.13147 D5 -0.06983 0.00069 0.00087 0.02127 0.02219 -0.04764 D6 3.11615 -0.00062 0.00112 -0.05841 -0.05731 3.05883 D7 3.07975 0.00046 0.00107 0.00614 0.00724 3.08699 D8 -0.01746 -0.00086 0.00132 -0.07354 -0.07227 -0.08973 D9 0.04193 -0.00147 -0.00019 -0.06635 -0.06650 -0.02457 D10 3.13749 -0.00009 -0.00047 0.01640 0.01588 -3.12982 D11 -3.10934 -0.00115 0.00042 -0.05743 -0.05697 3.11688 D12 -0.01378 0.00022 0.00014 0.02532 0.02541 0.01163 Item Value Threshold Converged? Maximum Force 0.002641 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.070162 0.001800 NO RMS Displacement 0.022666 0.001200 NO Predicted change in Energy=-1.717106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.902533 1.189407 -0.009032 2 1 0 -5.573655 0.168971 -0.055323 3 1 0 -6.964108 1.341637 0.019810 4 6 0 -5.064073 2.208398 0.010125 5 1 0 -5.466612 3.204433 0.052851 6 6 0 -2.844388 1.050869 -0.005888 7 1 0 -3.264246 0.064367 0.040112 8 1 0 -1.773739 1.105995 -0.046855 9 6 0 -3.586854 2.142023 -0.012667 10 1 0 -3.096329 3.096881 -0.071399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073123 0.000000 3 H 1.072822 1.820480 0.000000 4 C 1.319744 2.103144 2.088421 0.000000 5 H 2.062567 3.039274 2.390313 1.075151 0.000000 6 C 3.061284 2.868639 4.130049 2.503424 3.393722 7 H 2.868569 2.313746 3.914181 2.799490 3.835439 8 H 4.129810 3.913751 5.196143 3.470567 4.248611 9 C 2.503969 2.800380 3.470953 1.478885 2.160208 10 H 3.393690 3.835370 4.248402 2.160571 2.375973 6 7 8 9 10 6 C 0.000000 7 H 1.073118 0.000000 8 H 1.072849 1.820484 0.000000 9 C 1.319818 2.103215 2.088518 0.000000 10 H 2.062506 3.039206 2.390287 1.075091 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 1.530699 -0.497859 0.010313 2 1 0 1.155800 -1.502498 0.052086 3 1 0 2.598206 -0.393704 -0.012645 4 6 0 0.739260 0.558040 -0.010338 5 1 0 1.186622 1.534964 -0.048235 6 6 0 -1.530524 -0.497995 -0.008952 7 1 0 -1.155442 -1.502350 -0.055521 8 1 0 -2.597788 -0.394628 0.026656 9 6 0 -0.739549 0.558457 0.004667 10 1 0 -1.186721 1.534363 0.063517 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9279513 5.7105171 4.5320000 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 105.4533313531 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000021 -0.000004 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -154.053911887 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 0.000017818 -0.000593455 -0.000296097 2 1 0.000166146 -0.000061509 -0.000009193 3 1 0.000074509 0.000118280 -0.000195411 4 6 0.000367569 0.000712938 0.002279961 5 1 -0.000029345 -0.000051834 -0.000145033 6 6 0.000017218 -0.000489572 0.000800850 7 1 -0.000170039 -0.000036197 0.000255161 8 1 -0.000073570 0.000117247 0.000238438 9 6 -0.000377360 0.000227905 -0.004187251 10 1 0.000007055 0.000056196 0.001258576 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187251 RMS 0.000944508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988876 RMS 0.000457429 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= -7.10D-05 DEPred=-1.72D-04 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 0 Eigenvalues --- 0.00194 0.01497 0.02475 0.02590 0.02674 Eigenvalues --- 0.02682 0.03583 0.15160 0.15652 0.15999 Eigenvalues --- 0.16000 0.16001 0.16231 0.21970 0.25642 Eigenvalues --- 0.36922 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37448 0.44787 0.53949 0.63935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.67991253D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63281 0.36719 Iteration 1 RMS(Cart)= 0.03473403 RMS(Int)= 0.00061596 Iteration 2 RMS(Cart)= 0.00104466 RMS(Int)= 0.00005457 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00005457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02791 0.00011 -0.00010 0.00053 0.00043 2.02833 R2 2.02734 -0.00006 0.00018 -0.00044 -0.00026 2.02708 R3 2.49395 0.00026 0.00054 0.00079 0.00134 2.49529 R4 2.03174 -0.00004 0.00009 0.00006 0.00014 2.03188 R5 2.79469 -0.00057 0.00222 -0.00100 0.00121 2.79590 R6 2.02790 0.00011 -0.00015 0.00058 0.00043 2.02833 R7 2.02739 -0.00008 0.00021 -0.00046 -0.00025 2.02714 R8 2.49409 0.00022 0.00071 0.00070 0.00140 2.49550 R9 2.03163 -0.00002 0.00015 -0.00019 -0.00005 2.03158 A1 2.02567 0.00018 0.00000 0.00013 0.00013 2.02579 A2 2.14138 -0.00011 0.00065 -0.00195 -0.00131 2.14007 A3 2.11614 -0.00007 -0.00065 0.00181 0.00117 2.11730 A4 2.06918 0.00044 0.00069 -0.00133 -0.00065 2.06853 A5 2.21396 -0.00098 0.00074 -0.00402 -0.00329 2.21067 A6 2.00003 0.00054 -0.00143 0.00539 0.00396 2.00398 A7 2.02564 0.00018 0.00000 0.00002 0.00001 2.02565 A8 2.14140 -0.00012 0.00082 -0.00257 -0.00176 2.13964 A9 2.11615 -0.00005 -0.00083 0.00255 0.00171 2.11786 A10 2.21298 -0.00076 0.00093 -0.00347 -0.00236 2.21062 A11 2.00064 0.00037 -0.00136 0.00426 0.00307 2.00371 A12 2.06905 0.00043 0.00032 -0.00069 -0.00020 2.06885 D1 3.13699 -0.00019 0.00121 -0.00986 -0.00865 3.12835 D2 -0.01181 0.00019 0.00690 -0.00419 0.00270 -0.00911 D3 -0.00291 -0.00002 -0.00049 -0.00359 -0.00407 -0.00698 D4 3.13147 0.00036 0.00521 0.00209 0.00728 3.13875 D5 -0.04764 -0.00099 -0.00815 -0.07417 -0.08236 -0.13000 D6 3.05883 0.00029 0.02104 -0.07073 -0.04967 3.00916 D7 3.08699 -0.00062 -0.00266 -0.06871 -0.07139 3.01560 D8 -0.08973 0.00066 0.02654 -0.06527 -0.03869 -0.12842 D9 -0.02457 0.00045 0.02442 -0.01737 0.00702 -0.01755 D10 -3.12982 -0.00087 -0.00583 -0.02102 -0.02682 3.12655 D11 3.11688 0.00087 0.02092 -0.00346 0.01742 3.13431 D12 0.01163 -0.00045 -0.00933 -0.00711 -0.01641 -0.00478 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.105399 0.001800 NO RMS Displacement 0.034728 0.001200 NO Predicted change in Energy=-7.399662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.901495 1.189810 -0.020478 2 1 0 -5.570446 0.172762 -0.110451 3 1 0 -6.962830 1.337499 0.028628 4 6 0 -5.064025 2.209846 0.021508 5 1 0 -5.468302 3.203067 0.100155 6 6 0 -2.845235 1.051161 0.003212 7 1 0 -3.267004 0.068516 0.095886 8 1 0 -1.774997 1.101604 -0.049428 9 6 0 -3.587034 2.143066 -0.033593 10 1 0 -3.095168 3.095650 -0.113704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073348 0.000000 3 H 1.072686 1.820628 0.000000 4 C 1.320451 2.103232 2.089617 0.000000 5 H 2.062865 3.039332 2.391458 1.075227 0.000000 6 C 3.059495 2.865533 4.127617 2.503181 3.394198 7 H 2.865551 2.315013 3.908192 2.796446 3.830292 8 H 4.127542 3.907928 5.193779 3.471446 4.251943 9 C 2.503117 2.796771 3.471139 1.479526 2.163483 10 H 3.393580 3.830181 4.250901 2.163176 2.385171 6 7 8 9 10 6 C 0.000000 7 H 1.073344 0.000000 8 H 1.072718 1.820569 0.000000 9 C 1.320560 2.103079 2.090065 0.000000 10 H 2.063025 3.039243 2.392322 1.075066 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 1.529546 -0.498195 0.019370 2 1 0 1.152293 -1.499289 0.106350 3 1 0 2.596702 -0.398747 -0.024712 4 6 0 0.739411 0.558837 -0.024910 5 1 0 1.188683 1.532793 -0.100267 6 6 0 -1.529716 -0.498014 -0.018363 7 1 0 -1.152535 -1.498664 -0.110569 8 1 0 -2.596794 -0.399135 0.029505 9 6 0 -0.739326 0.559065 0.023404 10 1 0 -1.187837 1.532882 0.102686 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8804881 5.7132293 4.5358732 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 105.4365528372 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= 6.54D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000016 0.000069 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -154.054040506 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.000747259 -0.000156997 -0.000417311 2 1 0.000074454 0.000101127 -0.000197867 3 1 0.000012624 0.000211039 0.000169132 4 6 0.000015850 -0.000209689 0.000664171 5 1 0.000336162 -0.000000207 0.000086468 6 6 -0.000838140 0.000021990 0.000916474 7 1 -0.000064481 0.000071260 -0.000017080 8 1 -0.000030050 0.000264485 -0.000158447 9 6 -0.000013277 -0.000426200 -0.001046093 10 1 -0.000240400 0.000123192 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046093 RMS 0.000386813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175442 RMS 0.000388022 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.29D-04 DEPred=-7.40D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4853D-01 3.9566D-01 Trust test= 1.74D+00 RLast= 1.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00007 0.01494 0.02316 0.02626 0.02681 Eigenvalues --- 0.02691 0.06723 0.15496 0.16000 0.16000 Eigenvalues --- 0.16004 0.16205 0.17348 0.22053 0.27930 Eigenvalues --- 0.36909 0.37228 0.37230 0.37230 0.37294 Eigenvalues --- 0.37615 0.43284 0.53974 0.70118 Eigenvalue 1 is 6.81D-05 Eigenvector: D5 D7 D6 D8 D10 1 -0.58066 -0.52516 -0.44329 -0.38778 -0.14725 D12 D1 D11 D4 D3 1 -0.08390 -0.05903 0.05808 0.02878 -0.02848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.10502102D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.20626 1.20402 1.00224 Iteration 1 RMS(Cart)= 0.03373853 RMS(Int)= 0.00056787 Iteration 2 RMS(Cart)= 0.00062495 RMS(Int)= 0.00012929 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02833 -0.00006 -0.00121 0.00154 0.00033 2.02866 R2 2.02708 0.00002 0.00106 -0.00119 -0.00012 2.02696 R3 2.49529 -0.00063 -0.00147 0.00178 0.00032 2.49561 R4 2.03188 -0.00012 -0.00008 0.00021 0.00012 2.03201 R5 2.79590 -0.00118 0.00338 -0.00396 -0.00059 2.79531 R6 2.02833 -0.00004 -0.00135 0.00166 0.00031 2.02863 R7 2.02714 -0.00001 0.00112 -0.00122 -0.00009 2.02705 R8 2.49550 -0.00080 -0.00117 0.00158 0.00041 2.49591 R9 2.03158 0.00000 0.00051 -0.00052 -0.00001 2.03157 A1 2.02579 0.00022 -0.00029 -0.00015 -0.00042 2.02537 A2 2.14007 0.00001 0.00465 -0.00493 -0.00026 2.13981 A3 2.11730 -0.00023 -0.00434 0.00499 0.00067 2.11797 A4 2.06853 0.00061 0.00331 -0.00406 -0.00073 2.06780 A5 2.21067 -0.00059 0.00927 -0.00957 -0.00028 2.21038 A6 2.00398 -0.00002 -0.01262 0.01359 0.00098 2.00497 A7 2.02565 0.00025 -0.00002 -0.00057 -0.00053 2.02511 A8 2.13964 0.00007 0.00611 -0.00673 -0.00056 2.13908 A9 2.11786 -0.00031 -0.00604 0.00694 0.00095 2.11881 A10 2.21062 -0.00060 0.00776 -0.00821 -0.00003 2.21058 A11 2.00371 0.00002 -0.01049 0.01072 0.00064 2.00436 A12 2.06885 0.00057 0.00130 -0.00247 -0.00075 2.06811 D1 3.12835 -0.00023 0.02237 -0.02181 0.00055 3.12890 D2 -0.00911 -0.00012 0.01287 -0.00656 0.00630 -0.00280 D3 -0.00698 -0.00019 0.00764 -0.00466 0.00298 -0.00399 D4 3.13875 -0.00008 -0.00186 0.01059 0.00874 -3.13570 D5 -0.13000 -0.00056 0.15947 -0.10643 0.05300 -0.07700 D6 3.00916 -0.00027 0.16702 -0.09325 0.07380 3.08297 D7 3.01560 -0.00045 0.15025 -0.09164 0.05858 3.07417 D8 -0.12842 -0.00016 0.15780 -0.07846 0.07938 -0.04904 D9 -0.01755 0.00016 0.05116 -0.04599 0.00514 -0.01241 D10 3.12655 -0.00014 0.04326 -0.05963 -0.01634 3.11021 D11 3.13431 0.00003 0.01865 -0.00217 0.01645 -3.13242 D12 -0.00478 -0.00027 0.01075 -0.01581 -0.00503 -0.00981 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.096756 0.001800 NO RMS Displacement 0.033732 0.001200 NO Predicted change in Energy=-2.640901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.900348 1.189226 -0.006435 2 1 0 -5.567182 0.170081 -0.059250 3 1 0 -6.962385 1.336603 0.023106 4 6 0 -5.064085 2.211164 0.012029 5 1 0 -5.470743 3.205712 0.053958 6 6 0 -2.846424 1.050696 -0.013798 7 1 0 -3.270713 0.066441 0.046518 8 1 0 -1.775250 1.100743 -0.040207 9 6 0 -3.587014 2.144171 -0.031001 10 1 0 -3.092392 3.098144 -0.063184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073521 0.000000 3 H 1.072621 1.820480 0.000000 4 C 1.320619 2.103380 2.090101 0.000000 5 H 2.062625 3.039272 2.391550 1.075293 0.000000 6 C 3.057073 2.860082 4.126044 2.503072 3.396430 7 H 2.859796 2.301239 3.904139 2.795927 3.833434 8 H 4.126185 3.904516 5.192881 3.471628 4.253990 9 C 2.502806 2.796229 3.471055 1.479215 2.163914 10 H 3.395851 3.833818 4.252919 2.163322 2.383663 6 7 8 9 10 6 C 0.000000 7 H 1.073506 0.000000 8 H 1.072668 1.820360 0.000000 9 C 1.320779 2.103097 2.090769 0.000000 10 H 2.062761 3.038923 2.392698 1.075059 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 1.528390 -0.498954 0.009608 2 1 0 1.148901 -1.501959 0.058770 3 1 0 2.596227 -0.399908 -0.011092 4 6 0 0.739537 0.559890 -0.014789 5 1 0 1.191235 1.534981 -0.052485 6 6 0 -1.528631 -0.498760 -0.008191 7 1 0 -1.148957 -1.501222 -0.065915 8 1 0 -2.596613 -0.400169 0.009481 9 6 0 -0.739356 0.559972 0.016070 10 1 0 -1.190431 1.535391 0.045058 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8535050 5.7219452 4.5363039 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 105.4449834267 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= 6.48D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000022 0.000005 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -154.053942538 A.U. after 11 cycles NFock= 11 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 0.000895496 -0.000207788 -0.000528197 2 1 -0.000037636 0.000203916 0.000007611 3 1 -0.000003061 0.000276771 0.000348838 4 6 -0.000504766 -0.000339207 -0.000712793 5 1 0.000484125 -0.000047998 0.000304307 6 6 -0.001083018 0.000005935 0.001426376 7 1 0.000050322 0.000122727 -0.000766004 8 1 -0.000028405 0.000358294 -0.000429732 9 6 0.000573131 -0.000482448 0.001371596 10 1 -0.000346188 0.000109798 -0.001022001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426376 RMS 0.000586437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995131 RMS 0.000425281 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 9.80D-05 DEPred=-2.64D-04 R=-3.71D-01 Trust test=-3.71D-01 RLast= 1.37D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 1 0 1 0 Eigenvalues --- 0.00001 0.01503 0.02493 0.02603 0.02680 Eigenvalues --- 0.03443 0.12115 0.15272 0.15832 0.16000 Eigenvalues --- 0.16002 0.16002 0.16505 0.22001 0.26075 Eigenvalues --- 0.36960 0.37139 0.37230 0.37230 0.37232 Eigenvalues --- 0.37720 0.43307 0.54033 0.64293 Eigenvalue 1 is 5.08D-06 Eigenvector: D8 D6 D7 D5 D11 1 0.55806 0.53488 0.44821 0.42502 0.09654 D10 D9 D4 D2 D3 1 -0.06257 0.05086 0.04694 0.04186 0.02301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.63112136D-05. EnCoef did 7 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.23777 0.00000 0.46328 0.29896 Iteration 1 RMS(Cart)= 0.11873514 RMS(Int)= 0.46706138 Iteration 2 RMS(Cart)= 0.10499383 RMS(Int)= 0.39495999 Iteration 3 RMS(Cart)= 0.10321219 RMS(Int)= 0.32475937 Iteration 4 RMS(Cart)= 0.10435692 RMS(Int)= 0.25500174 Iteration 5 RMS(Cart)= 0.10564806 RMS(Int)= 0.18536532 Iteration 6 RMS(Cart)= 0.10680466 RMS(Int)= 0.11580208 Iteration 7 RMS(Cart)= 0.10772883 RMS(Int)= 0.04649823 Iteration 8 RMS(Cart)= 0.07155532 RMS(Int)= 0.00584361 Iteration 9 RMS(Cart)= 0.00249457 RMS(Int)= 0.00550752 Iteration 10 RMS(Cart)= 0.00000248 RMS(Int)= 0.00550752 Iteration 11 RMS(Cart)= 0.00000001 RMS(Int)= 0.00550752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02866 -0.00021 -0.00065 -0.00418 -0.00483 2.02383 R2 2.02696 0.00005 0.00044 0.00022 0.00066 2.02762 R3 2.49561 -0.00075 -0.00082 -0.00403 -0.00484 2.49076 R4 2.03201 -0.00022 -0.00014 -0.00190 -0.00204 2.02997 R5 2.79531 -0.00086 0.00133 0.00471 0.00604 2.80135 R6 2.02863 -0.00018 -0.00068 -0.00339 -0.00407 2.02456 R7 2.02705 0.00000 0.00043 -0.00048 -0.00004 2.02700 R8 2.49591 -0.00100 -0.00081 -0.00653 -0.00734 2.48857 R9 2.03157 -0.00003 0.00017 -0.00053 -0.00036 2.03121 A1 2.02537 0.00021 0.00022 0.00487 0.00503 2.03040 A2 2.13981 0.00016 0.00173 -0.00177 -0.00011 2.13970 A3 2.11797 -0.00037 -0.00193 -0.00299 -0.00497 2.11300 A4 2.06780 0.00053 0.00161 0.00109 0.00185 2.06964 A5 2.21038 -0.00019 0.00332 -0.00177 0.00070 2.21108 A6 2.00497 -0.00034 -0.00493 0.00124 -0.00454 2.00043 A7 2.02511 0.00025 0.00040 0.00643 0.00320 2.02831 A8 2.13908 0.00027 0.00243 0.00061 -0.00056 2.13852 A9 2.11881 -0.00051 -0.00270 -0.00451 -0.01081 2.10800 A10 2.21058 -0.00028 0.00259 -0.00571 -0.02044 2.19014 A11 2.00436 -0.00021 -0.00394 0.00528 -0.01656 1.98780 A12 2.06811 0.00049 0.00098 0.00565 -0.01141 2.05669 D1 3.12890 0.00010 0.00715 -0.05860 -0.05141 3.07749 D2 -0.00280 -0.00010 -0.00125 -0.13236 -0.13365 -0.13645 D3 -0.00399 -0.00019 0.00043 -0.07468 -0.07421 -0.07821 D4 -3.13570 -0.00039 -0.00797 -0.14843 -0.15645 2.99104 D5 -0.07700 0.00012 0.01575 -1.32622 -1.31204 -1.38904 D6 3.08297 -0.00042 -0.00126 -1.66957 -1.66941 1.41356 D7 3.07417 -0.00007 0.00760 -1.39768 -1.39150 1.68267 D8 -0.04904 -0.00061 -0.00941 -1.74103 -1.74887 -1.79791 D9 -0.01241 0.00037 0.01061 -0.16213 -0.15068 -0.16309 D10 3.11021 0.00092 0.02815 0.19240 0.21929 -2.95369 D11 -3.13242 -0.00064 -0.00879 -0.30862 -0.31615 2.83461 D12 -0.00981 -0.00008 0.00875 0.04591 0.05382 0.04401 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 2.048786 0.001800 NO RMS Displacement 0.778779 0.001200 NO Predicted change in Energy=-1.940208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.985353 1.322687 -0.317771 2 1 0 -5.805490 0.664725 -1.143421 3 1 0 -6.980127 1.320902 0.084325 4 6 0 -5.044408 2.087733 0.198559 5 1 0 -5.309732 2.767307 0.987051 6 6 0 -2.724731 1.192846 0.327073 7 1 0 -2.958127 0.500956 1.111040 8 1 0 -1.777793 1.057232 -0.158194 9 6 0 -3.600088 2.061801 -0.134319 10 1 0 -3.350687 2.596791 -1.032609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070963 0.000000 3 H 1.072968 1.821455 0.000000 4 C 1.318056 2.098835 2.085207 0.000000 5 H 2.060571 3.034063 2.386886 1.074215 0.000000 6 C 3.326310 3.454322 4.264237 2.489626 3.097858 7 H 3.446859 3.635504 4.231186 2.775437 3.268297 8 H 4.218944 4.164982 5.214654 3.443832 4.087852 9 C 2.503884 2.798912 3.467190 1.482411 2.162890 10 H 3.012607 3.125895 4.006029 2.154902 2.818857 6 7 8 9 10 6 C 0.000000 7 H 1.071350 0.000000 8 H 1.072645 1.820326 0.000000 9 C 1.316895 2.097443 2.080982 0.000000 10 H 2.052222 3.023551 2.368299 1.074867 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 1.651948 -0.388033 0.131549 2 1 0 1.530747 -1.089438 0.931739 3 1 0 2.598277 -0.401520 -0.373960 4 6 0 0.696501 0.442392 -0.235582 5 1 0 0.907435 1.159840 -1.006759 6 6 0 -1.660721 -0.355810 -0.167651 7 1 0 -1.540843 -1.005264 -1.011232 8 1 0 -2.556830 -0.486361 0.407252 9 6 0 -0.704923 0.449295 0.247641 10 1 0 -0.835609 0.935679 1.197216 --------------------------------------------------------------------- Rotational constants (GHZ): 25.8488703 4.8625194 4.5837282 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 104.8071433515 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= 1.13D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999584 -0.023149 -0.017203 0.000503 Ang= -3.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1534389. 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) = -154.043275946 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.005548525 0.001056525 -0.000892703 2 1 0.002574413 -0.004436584 0.001034877 3 1 -0.001601595 0.004757413 -0.003598821 4 6 -0.002299466 0.003743998 0.023573738 5 1 -0.003127385 0.000722152 0.003027685 6 6 -0.004553732 -0.003715708 -0.002000620 7 1 -0.000599202 0.000994248 0.003343609 8 1 0.004280793 0.005689641 0.005327221 9 6 -0.005796856 -0.018840921 -0.033483157 10 1 0.005574505 0.010029235 0.003668171 ------------------------------------------------------------------- Cartesian Forces: Max 0.033483157 RMS 0.009087898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013907120 RMS 0.005307937 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 DE= 1.08D-02 DEPred=-1.94D-03 R=-5.55D+00 Trust test=-5.55D+00 RLast= 2.98D+00 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.01452 0.01666 0.02583 0.02690 Eigenvalues --- 0.03277 0.11099 0.15653 0.15907 0.16001 Eigenvalues --- 0.16006 0.16175 0.17945 0.21928 0.25478 Eigenvalues --- 0.36872 0.37162 0.37230 0.37230 0.37241 Eigenvalues --- 0.38115 0.40451 0.54082 0.63685 RFO step: Lambda=-1.24572803D-04 EMin= 8.69545053D-04 Quartic linear search produced a step of -0.95182. Iteration 1 RMS(Cart)= 0.12467975 RMS(Int)= 0.37861275 Iteration 2 RMS(Cart)= 0.10531115 RMS(Int)= 0.30623150 Iteration 3 RMS(Cart)= 0.10527204 RMS(Int)= 0.23590990 Iteration 4 RMS(Cart)= 0.10598098 RMS(Int)= 0.16611484 Iteration 5 RMS(Cart)= 0.10584687 RMS(Int)= 0.09649522 Iteration 6 RMS(Cart)= 0.10537904 RMS(Int)= 0.02718462 Iteration 7 RMS(Cart)= 0.04031022 RMS(Int)= 0.00106052 Iteration 8 RMS(Cart)= 0.00103162 RMS(Int)= 0.00076881 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00076881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02383 0.00236 0.00429 -0.00026 0.00403 2.02785 R2 2.02762 0.00013 -0.00051 0.00081 0.00030 2.02792 R3 2.49076 -0.00410 0.00431 0.00120 0.00551 2.49627 R4 2.02997 0.00345 0.00182 0.00012 0.00194 2.03191 R5 2.80135 0.00423 -0.00519 0.00675 0.00156 2.80291 R6 2.02456 0.00194 0.00359 -0.00050 0.00309 2.02764 R7 2.02700 0.00065 0.00013 0.00090 0.00103 2.02803 R8 2.48857 -0.00020 0.00659 0.00173 0.00832 2.49689 R9 2.03121 0.00322 0.00036 0.00071 0.00107 2.03227 A1 2.03040 0.00097 -0.00439 0.00390 -0.00044 2.02996 A2 2.13970 -0.00128 0.00035 0.00021 0.00061 2.14032 A3 2.11300 0.00032 0.00410 -0.00425 -0.00011 2.11289 A4 2.06964 0.00336 -0.00106 0.00928 0.00833 2.07797 A5 2.21108 -0.01216 -0.00040 -0.00867 -0.00896 2.20213 A6 2.00043 0.00895 0.00338 -0.00084 0.00265 2.00308 A7 2.02831 0.00064 -0.00254 0.00260 0.00145 2.02976 A8 2.13852 -0.00159 0.00107 0.00009 0.00254 2.14105 A9 2.10800 0.00211 0.00939 -0.00682 0.00396 2.11195 A10 2.19014 -0.00624 0.01949 -0.00085 0.01663 2.20677 A11 1.98780 0.00687 0.01515 -0.00011 0.01302 2.00082 A12 2.05669 0.00252 0.01158 0.00930 0.01886 2.07555 D1 3.07749 0.00235 0.04841 0.00794 0.05625 3.13374 D2 -0.13645 0.00539 0.12121 0.00389 0.12519 -0.01126 D3 -0.07821 0.00383 0.06779 -0.00478 0.06293 -0.01528 D4 2.99104 0.00687 0.14060 -0.00883 0.13186 3.12290 D5 -1.38904 -0.00639 1.19838 -0.13151 1.06742 -0.32163 D6 1.41356 0.00504 1.51873 -0.10153 1.41686 2.83041 D7 1.68267 -0.00361 1.26871 -0.13504 1.13401 2.81668 D8 -1.79791 0.00782 1.58906 -0.10507 1.48345 -0.31446 D9 -0.16309 0.00393 0.13853 0.05520 0.19416 0.03107 D10 -2.95369 -0.00856 -0.19317 0.02589 -0.16768 -3.12137 D11 2.83461 0.01391 0.28526 0.02005 0.30571 3.14032 D12 0.04401 0.00141 -0.04644 -0.00926 -0.05614 -0.01212 Item Value Threshold Converged? Maximum Force 0.013907 0.000450 NO RMS Force 0.005308 0.000300 NO Maximum Displacement 1.670123 0.001800 NO RMS Displacement 0.664033 0.001200 NO Predicted change in Energy=-3.160899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.903872 1.194284 -0.071522 2 1 0 -5.575849 0.190021 -0.259630 3 1 0 -6.962400 1.337426 0.031593 4 6 0 -5.065053 2.208824 0.038286 5 1 0 -5.457193 3.193373 0.220044 6 6 0 -2.843469 1.052198 0.064303 7 1 0 -3.262948 0.078646 0.230215 8 1 0 -1.775139 1.100577 -0.025494 9 6 0 -3.586885 2.137290 -0.061153 10 1 0 -3.103729 3.080342 -0.244908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073094 0.000000 3 H 1.073128 1.823150 0.000000 4 C 1.320971 2.103623 2.087895 0.000000 5 H 2.069030 3.043730 2.397019 1.075242 0.000000 6 C 3.066709 2.883432 4.128925 2.504775 3.382372 7 H 2.882737 2.366825 3.912789 2.796797 3.810030 8 H 4.130053 3.915269 5.192980 3.472149 4.242358 9 C 2.501559 2.790560 3.470229 1.483235 2.166202 10 H 3.380544 3.803360 4.243059 2.164840 2.401613 6 7 8 9 10 6 C 0.000000 7 H 1.072983 0.000000 8 H 1.073188 1.822994 0.000000 9 C 1.321299 2.104244 2.087695 0.000000 10 H 2.068022 3.043233 2.394319 1.075431 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 1.531872 -0.495844 0.046026 2 1 0 1.159498 -1.482983 0.242049 3 1 0 2.594555 -0.402914 -0.070901 4 6 0 0.740261 0.556619 -0.057106 5 1 0 1.175830 1.521074 -0.247509 6 6 0 -1.533306 -0.494453 -0.050860 7 1 0 -1.162118 -1.487162 -0.218320 8 1 0 -2.596961 -0.395657 0.052146 9 6 0 -0.738253 0.554917 0.061137 10 1 0 -1.174246 1.520208 0.247353 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8849688 5.6817922 4.5412951 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 105.3530286662 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= 6.96D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000164 0.000226 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999531 0.023907 0.019126 -0.000277 Ang= 3.51 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) = -154.054276604 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 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 0.000374919 0.001909690 0.001123366 2 1 0.000264136 0.000238736 -0.001161695 3 1 0.000096598 -0.000357223 -0.000192470 4 6 0.002861030 -0.002575579 0.000269647 5 1 -0.000292527 -0.000137611 -0.000605122 6 6 -0.000984607 0.001783231 -0.003573379 7 1 -0.000232380 0.000400135 0.002795052 8 1 -0.000208719 -0.000356772 -0.000009966 9 6 -0.002298680 -0.000760444 0.000200635 10 1 0.000420232 -0.000144163 0.001153933 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573379 RMS 0.001349190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003375297 RMS 0.001120250 Search for a local minimum. Step number 9 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 4 5 7 6 9 DE= -2.36D-04 DEPred=-3.16D-03 R= 7.47D-02 Trust test= 7.47D-02 RLast= 3.84D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04332 0.00020 0.01546 0.02522 0.02604 Eigenvalues --- 0.02694 0.06057 0.13634 0.15822 0.15994 Eigenvalues --- 0.16001 0.16035 0.17141 0.21180 0.23831 Eigenvalues --- 0.35491 0.36998 0.37214 0.37230 0.37232 Eigenvalues --- 0.37464 0.38268 0.47928 0.54147 RFO step: Lambda=-4.35525632D-02 EMin=-4.33238274D-02 I= 1 Eig= -4.33D-02 Dot1= 4.96D-04 I= 1 Stepn= 1.58D-01 RXN= 1.58D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.96D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.58D-01 in eigenvector direction(s). Step.Grad= -9.51D-05. Quartic linear search produced a step of 0.43100. Iteration 1 RMS(Cart)= 0.05880226 RMS(Int)= 0.00185253 Iteration 2 RMS(Cart)= 0.00194086 RMS(Int)= 0.00029752 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00029752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02785 0.00006 -0.00021 -0.00034 -0.00055 2.02730 R2 2.02792 -0.00016 0.00036 -0.00127 -0.00091 2.02701 R3 2.49627 -0.00182 0.00042 -0.01847 -0.01804 2.47823 R4 2.03191 -0.00012 0.00001 0.00117 0.00118 2.03309 R5 2.80291 -0.00338 0.00302 -0.02330 -0.02028 2.78263 R6 2.02764 0.00016 -0.00029 0.00017 -0.00013 2.02752 R7 2.02803 -0.00022 0.00038 -0.00141 -0.00103 2.02700 R8 2.49689 -0.00238 0.00060 -0.01853 -0.01792 2.47897 R9 2.03227 -0.00013 0.00030 0.00106 0.00136 2.03363 A1 2.02996 -0.00001 0.00179 0.00112 0.00290 2.03286 A2 2.14032 -0.00071 0.00010 0.00160 0.00168 2.14200 A3 2.11289 0.00073 -0.00190 -0.00272 -0.00463 2.10826 A4 2.07797 -0.00017 0.00407 -0.00774 -0.00381 2.07416 A5 2.20213 -0.00031 -0.00368 -0.00548 -0.00931 2.19282 A6 2.00308 0.00048 -0.00039 0.01314 0.01260 2.01568 A7 2.02976 0.00002 0.00177 0.00076 0.00242 2.03218 A8 2.14105 -0.00066 0.00061 -0.00127 -0.00077 2.14028 A9 2.11195 0.00070 -0.00255 0.00120 -0.00146 2.11050 A10 2.20677 -0.00136 -0.00166 -0.00645 -0.00905 2.19772 A11 2.00082 0.00115 -0.00124 0.01148 0.00929 2.01011 A12 2.07555 0.00021 0.00288 -0.00427 -0.00232 2.07323 D1 3.13374 -0.00129 0.00233 0.00404 0.00630 3.14004 D2 -0.01126 -0.00070 -0.00093 -0.02610 -0.02696 -0.03823 D3 -0.01528 -0.00019 -0.00358 0.00394 0.00030 -0.01498 D4 3.12290 0.00040 -0.00683 -0.02619 -0.03297 3.08993 D5 -0.32163 -0.00093 -0.08259 0.04080 -0.04162 -0.36325 D6 2.83041 -0.00066 -0.07704 -0.04635 -0.12344 2.70697 D7 2.81668 -0.00036 -0.08573 0.01175 -0.07393 2.74275 D8 -0.31446 -0.00009 -0.08018 -0.07539 -0.15575 -0.47021 D9 0.03107 -0.00226 0.02096 -0.08693 -0.06584 -0.03477 D10 -3.12137 -0.00254 0.01520 0.00365 0.01871 -3.10266 D11 3.14032 0.00007 0.00259 -0.06030 -0.05757 3.08275 D12 -0.01212 -0.00022 -0.00317 0.03029 0.02699 0.01486 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.167936 0.001800 NO RMS Displacement 0.059020 0.001200 NO Predicted change in Energy=-1.127586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.883375 1.199312 -0.095475 2 1 0 -5.550387 0.208988 -0.338954 3 1 0 -6.939541 1.328949 0.039719 4 6 0 -5.059117 2.209094 0.048643 5 1 0 -5.461452 3.176782 0.291945 6 6 0 -2.861349 1.058433 0.085263 7 1 0 -3.284099 0.100434 0.319083 8 1 0 -1.798537 1.089702 -0.056231 9 6 0 -3.591610 2.139679 -0.050692 10 1 0 -3.107070 3.061607 -0.321567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072803 0.000000 3 H 1.072646 1.824131 0.000000 4 C 1.311423 2.095711 2.076229 0.000000 5 H 2.058762 3.035415 2.379675 1.075866 0.000000 6 C 3.030703 2.851744 4.087408 2.481038 3.360157 7 H 2.852302 2.362384 3.866464 2.769525 3.769020 8 H 4.086497 3.864190 5.147462 3.448973 4.230138 9 C 2.477597 2.765406 3.445882 1.472503 2.165477 10 H 3.350691 3.756000 4.221429 2.162018 2.435729 6 7 8 9 10 6 C 0.000000 7 H 1.072917 0.000000 8 H 1.072645 1.823843 0.000000 9 C 1.311815 2.095189 2.077881 0.000000 10 H 2.058785 3.034850 2.381401 1.076152 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 1.512566 -0.493493 0.061819 2 1 0 1.137427 -1.467106 0.311326 3 1 0 2.570976 -0.414148 -0.093236 4 6 0 0.734775 0.554553 -0.066523 5 1 0 1.178095 1.502253 -0.317165 6 6 0 -1.515606 -0.490105 -0.061943 7 1 0 -1.143443 -1.466889 -0.303892 8 1 0 -2.572870 -0.408418 0.099569 9 6 0 -0.732243 0.554989 0.060447 10 1 0 -1.167135 1.498644 0.340601 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9628101 5.7906616 4.6339712 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 106.0192037452 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= 6.86D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 0.000258 0.000374 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -154.054047273 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0016 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 -0.008488017 -0.007097058 -0.000150115 2 1 0.000089654 0.000047030 -0.001241785 3 1 -0.000693961 -0.000987854 -0.001162000 4 6 0.004547560 0.007202384 0.007925134 5 1 0.000547348 0.000369232 -0.001549969 6 6 0.006644264 -0.007864718 0.000090995 7 1 0.000136819 0.000218189 0.002439788 8 1 0.000456417 -0.000849225 0.000761240 9 6 -0.003310225 0.008227357 -0.010718409 10 1 0.000070141 0.000734663 0.003605121 ------------------------------------------------------------------- Cartesian Forces: Max 0.010718409 RMS 0.004418170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012184467 RMS 0.003255160 Search for a local minimum. Step number 10 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 4 5 7 6 10 9 ITU= 0 -1 -1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01567 0.02306 0.02596 0.02726 Eigenvalues --- 0.03479 0.06315 0.14473 0.15895 0.15999 Eigenvalues --- 0.16008 0.16091 0.17389 0.21019 0.23695 Eigenvalues --- 0.34595 0.37021 0.37226 0.37230 0.37239 Eigenvalues --- 0.37474 0.38257 0.54084 0.72730 RFO step: Lambda=-1.14852046D-03 EMin= 5.09598666D-07 Quartic linear search produced a step of -0.67222. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.10321121 RMS(Int)= 0.01730176 Iteration 2 RMS(Cart)= 0.02596541 RMS(Int)= 0.00032739 Iteration 3 RMS(Cart)= 0.00045382 RMS(Int)= 0.00013220 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02730 0.00027 0.00037 -0.00034 0.00002 2.02733 R2 2.02701 0.00042 0.00061 -0.00004 0.00058 2.02758 R3 2.47823 0.01218 0.01213 -0.00303 0.00909 2.48733 R4 2.03309 -0.00022 -0.00079 0.00030 -0.00050 2.03260 R5 2.78263 0.00422 0.01363 -0.00203 0.01160 2.79423 R6 2.02752 0.00028 0.00008 -0.00018 -0.00010 2.02742 R7 2.02700 0.00033 0.00069 -0.00018 0.00051 2.02752 R8 2.47897 0.01137 0.01205 -0.00322 0.00883 2.48780 R9 2.03363 -0.00025 -0.00092 0.00075 -0.00017 2.03347 A1 2.03286 -0.00079 -0.00195 0.00355 0.00160 2.03445 A2 2.14200 -0.00103 -0.00113 -0.00127 -0.00240 2.13960 A3 2.10826 0.00183 0.00311 -0.00225 0.00086 2.10912 A4 2.07416 -0.00005 0.00256 0.00404 0.00654 2.08070 A5 2.19282 0.00145 0.00626 -0.01143 -0.00524 2.18758 A6 2.01568 -0.00134 -0.00847 0.00776 -0.00077 2.01491 A7 2.03218 -0.00066 -0.00162 0.00336 0.00171 2.03388 A8 2.14028 -0.00067 0.00052 -0.00163 -0.00114 2.13914 A9 2.11050 0.00138 0.00098 -0.00197 -0.00102 2.10947 A10 2.19772 0.00032 0.00608 -0.00915 -0.00350 2.19422 A11 2.01011 -0.00036 -0.00624 0.00637 -0.00031 2.00980 A12 2.07323 0.00023 0.00156 0.00470 0.00583 2.07905 D1 3.14004 -0.00201 -0.00424 -0.02611 -0.03033 3.10971 D2 -0.03823 -0.00007 0.01813 -0.01298 0.00514 -0.03309 D3 -0.01498 -0.00011 -0.00020 -0.02303 -0.02323 -0.03821 D4 3.08993 0.00183 0.02216 -0.00991 0.01224 3.10218 D5 -0.36325 -0.00311 0.02798 -0.31916 -0.29119 -0.65444 D6 2.70697 -0.00001 0.08298 -0.28683 -0.20386 2.50311 D7 2.74275 -0.00121 0.04970 -0.30647 -0.25677 2.48598 D8 -0.47021 0.00189 0.10470 -0.27415 -0.16943 -0.63965 D9 -0.03477 -0.00050 0.04426 0.01432 0.05857 0.02380 D10 -3.10266 -0.00368 -0.01258 -0.01910 -0.03167 -3.13433 D11 3.08275 0.00214 0.03870 0.00263 0.04132 3.12407 D12 0.01486 -0.00104 -0.01814 -0.03079 -0.04893 -0.03406 Item Value Threshold Converged? Maximum Force 0.012184 0.000450 NO RMS Force 0.003255 0.000300 NO Maximum Displacement 0.360846 0.001800 NO RMS Displacement 0.125708 0.001200 NO Predicted change in Energy=-7.786645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.907623 1.211100 -0.140715 2 1 0 -5.601021 0.259543 -0.529906 3 1 0 -6.954080 1.331423 0.063424 4 6 0 -5.058485 2.190451 0.088007 5 1 0 -5.429149 3.132615 0.451131 6 6 0 -2.836903 1.070299 0.135932 7 1 0 -3.234881 0.141506 0.496484 8 1 0 -1.781133 1.098174 -0.053061 9 6 0 -3.595152 2.117703 -0.111348 10 1 0 -3.138111 3.020166 -0.478213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072816 0.000000 3 H 1.072951 1.825304 0.000000 4 C 1.316236 2.098706 2.081301 0.000000 5 H 2.066746 3.040808 2.391657 1.075604 0.000000 6 C 3.086369 2.956520 4.126086 2.488466 3.327497 7 H 2.948491 2.581865 3.928852 2.773186 3.709933 8 H 4.128966 3.939826 5.179513 3.457457 4.207278 9 C 2.484012 2.766127 3.454154 1.478641 2.170248 10 H 3.325180 3.699951 4.207950 2.167226 2.474910 6 7 8 9 10 6 C 0.000000 7 H 1.072865 0.000000 8 H 1.072915 1.824993 0.000000 9 C 1.316489 2.098716 2.081706 0.000000 10 H 2.066369 3.040736 2.390857 1.076065 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 1.539249 -0.478223 0.090625 2 1 0 1.199967 -1.412784 0.493635 3 1 0 2.583804 -0.407899 -0.144281 4 6 0 0.730508 0.538914 -0.118780 5 1 0 1.134074 1.461196 -0.497532 6 6 0 -1.541442 -0.476080 -0.096514 7 1 0 -1.197953 -1.423954 -0.463381 8 1 0 -2.588813 -0.397995 0.122720 9 6 0 -0.728209 0.535630 0.123118 10 1 0 -1.131718 1.459995 0.498143 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3428593 5.6005444 4.6048824 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 105.5682782128 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= 8.08D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000141 -0.001431 -0.000018 Ang= 0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000291 -0.001941 -0.000390 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=1534419. 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) = -154.054853214 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 -0.003340791 -0.002110163 0.001340776 2 1 0.000870656 0.000123225 -0.000666633 3 1 -0.000601850 -0.000631230 -0.001101895 4 6 0.004168670 0.000529503 0.001491646 5 1 0.000144840 0.000544400 -0.000483715 6 6 0.001513619 -0.003517140 -0.004298901 7 1 -0.000543898 0.000862063 0.002834871 8 1 0.000435699 -0.000597644 0.000805113 9 6 -0.003064632 0.004320923 -0.001217603 10 1 0.000417687 0.000476062 0.001296341 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320923 RMS 0.001967040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004004206 RMS 0.001490599 Search for a local minimum. Step number 11 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 10 9 11 DE= -5.77D-04 DEPred=-7.79D-04 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 1.0607D-01 1.9829D+00 Trust test= 7.41D-01 RLast= 6.61D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 -1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00188 0.01607 0.02602 0.02688 Eigenvalues --- 0.03083 0.04786 0.14489 0.15929 0.16001 Eigenvalues --- 0.16007 0.16149 0.17334 0.21044 0.24953 Eigenvalues --- 0.35546 0.36969 0.37225 0.37230 0.37237 Eigenvalues --- 0.37374 0.38573 0.54032 0.60966 RFO step: Lambda=-2.62750264D-03 EMin= 1.77387388D-05 Quartic linear search produced a step of -0.02756. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.08514250 RMS(Int)= 0.04043771 Iteration 2 RMS(Cart)= 0.05086727 RMS(Int)= 0.00649522 Iteration 3 RMS(Cart)= 0.00207327 RMS(Int)= 0.00619072 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00619072 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00619072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02733 0.00038 0.00001 0.00153 0.00155 2.02888 R2 2.02758 0.00031 0.00001 -0.00021 -0.00020 2.02738 R3 2.48733 0.00400 0.00025 0.04339 0.04364 2.53097 R4 2.03260 0.00026 -0.00002 -0.00412 -0.00414 2.02845 R5 2.79423 -0.00123 0.00024 -0.00049 -0.00026 2.79397 R6 2.02742 0.00041 0.00001 0.00265 0.00266 2.03008 R7 2.02752 0.00027 0.00001 -0.00170 -0.00169 2.02583 R8 2.48780 0.00327 0.00025 0.03632 0.03657 2.52437 R9 2.03347 0.00013 -0.00003 -0.00389 -0.00392 2.02954 A1 2.03445 -0.00010 -0.00012 -0.00980 -0.01285 2.02161 A2 2.13960 -0.00189 0.00002 -0.01893 -0.02181 2.11779 A3 2.10912 0.00200 0.00010 0.02949 0.02670 2.13582 A4 2.08070 0.00095 -0.00008 -0.00139 -0.01001 2.07069 A5 2.18758 -0.00124 0.00040 0.00641 -0.00156 2.18601 A6 2.01491 0.00029 -0.00033 -0.00477 -0.01360 2.00131 A7 2.03388 0.00000 -0.00011 -0.00607 -0.00958 2.02431 A8 2.13914 -0.00165 0.00005 -0.01364 -0.01696 2.12218 A9 2.10947 0.00175 0.00007 0.02502 0.02172 2.13119 A10 2.19422 -0.00298 0.00035 -0.02016 -0.03731 2.15691 A11 2.00980 0.00168 -0.00025 0.01066 -0.00791 2.00189 A12 2.07905 0.00129 -0.00010 0.00472 -0.01352 2.06554 D1 3.10971 -0.00079 0.00066 -0.25032 -0.24915 2.86056 D2 -0.03309 -0.00014 0.00060 0.00423 0.00465 -0.02844 D3 -0.03821 0.00045 0.00063 -0.10262 -0.10181 -0.14001 D4 3.10218 0.00110 0.00057 0.15193 0.15199 -3.02902 D5 -0.65444 -0.00036 0.00917 -0.37634 -0.36543 -1.01987 D6 2.50311 -0.00012 0.00902 -0.02073 -0.01240 2.49071 D7 2.48598 0.00027 0.00911 -0.13030 -0.12050 2.36548 D8 -0.63965 0.00051 0.00896 0.22531 0.23253 -0.40712 D9 0.02380 -0.00233 0.00020 -0.01258 -0.01387 0.00994 D10 -3.13433 -0.00258 0.00036 -0.38100 -0.37884 2.77002 D11 3.12407 0.00066 0.00045 0.14595 0.14459 -3.01453 D12 -0.03406 0.00041 0.00060 -0.22248 -0.22038 -0.25445 Item Value Threshold Converged? Maximum Force 0.004004 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.401282 0.001800 NO RMS Displacement 0.132433 0.001200 NO Predicted change in Energy=-1.784916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.958873 1.202122 -0.138548 2 1 0 -5.711664 0.333856 -0.719662 3 1 0 -7.001077 1.340286 0.075262 4 6 0 -5.037183 2.127572 0.157821 5 1 0 -5.366093 3.088785 0.504373 6 6 0 -2.794062 1.068053 0.123649 7 1 0 -3.140156 0.236286 0.708833 8 1 0 -1.740013 1.100455 -0.069127 9 6 0 -3.610946 2.065220 -0.226813 10 1 0 -3.176470 3.010347 -0.494051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073635 0.000000 3 H 1.072844 1.818624 0.000000 4 C 1.339330 2.107680 2.117432 0.000000 5 H 2.079479 3.034356 2.431987 1.073412 0.000000 6 C 3.178482 3.124519 4.216092 2.480996 3.292971 7 H 3.097750 2.943259 4.065334 2.734828 3.623997 8 H 4.220655 4.096935 5.268506 3.460896 4.175023 9 C 2.503095 2.766502 3.479909 1.478506 2.159365 10 H 3.337338 3.693469 4.211988 2.160204 2.407790 6 7 8 9 10 6 C 0.000000 7 H 1.074271 0.000000 8 H 1.072021 1.820002 0.000000 9 C 1.335839 2.107623 2.110930 0.000000 10 H 2.073716 3.023849 2.427273 1.073988 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 1.593302 -0.455168 0.091722 2 1 0 1.325704 -1.305947 0.689433 3 1 0 2.635014 -0.360477 -0.146741 4 6 0 0.701800 0.501924 -0.196379 5 1 0 1.059899 1.445242 -0.562616 6 6 0 -1.579422 -0.468588 -0.099045 7 1 0 -1.279118 -1.320331 -0.680775 8 1 0 -2.626817 -0.392649 0.116423 9 6 0 -0.716774 0.500082 0.220305 10 1 0 -1.108118 1.464664 0.484655 --------------------------------------------------------------------- Rotational constants (GHZ): 23.0019158 5.3188974 4.5371752 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 104.6836954093 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= 1.03D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000959 -0.004446 -0.003417 Ang= 0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1534419. 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) = -154.046212023 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0027 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 0.017606938 0.015479203 -0.001171568 2 1 0.002445188 -0.003293010 0.005702709 3 1 0.000964614 0.001091245 0.003492118 4 6 -0.020751697 -0.010956278 -0.029288502 5 1 0.000106095 -0.000898730 0.010469231 6 6 -0.011447101 0.011718577 -0.003002902 7 1 -0.002655667 -0.003296007 -0.007351296 8 1 0.000515755 0.001372778 -0.001556938 9 6 0.013868840 -0.009319317 0.038835146 10 1 -0.000652966 -0.001898461 -0.016127997 ------------------------------------------------------------------- Cartesian Forces: Max 0.038835146 RMS 0.012300369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025412983 RMS 0.007161035 Search for a local minimum. Step number 12 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 10 12 11 DE= 8.64D-03 DEPred=-1.78D-03 R=-4.84D+00 Trust test=-4.84D+00 RLast= 7.20D-01 DXMaxT set to 5.30D-02 ITU= -1 1 0 -1 -1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.01790 0.02378 0.02579 0.02736 Eigenvalues --- 0.02951 0.04424 0.13534 0.15549 0.15871 Eigenvalues --- 0.16001 0.16011 0.16828 0.21103 0.24331 Eigenvalues --- 0.33292 0.37012 0.37225 0.37230 0.37238 Eigenvalues --- 0.37414 0.38291 0.54065 0.60428 RFO step: Lambda=-9.06690198D-04 EMin= 3.34985087D-05 Quartic linear search produced a step of -0.90313. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.12441189 RMS(Int)= 0.05918600 Iteration 2 RMS(Cart)= 0.08357697 RMS(Int)= 0.00452073 Iteration 3 RMS(Cart)= 0.00577864 RMS(Int)= 0.00121597 Iteration 4 RMS(Cart)= 0.00002901 RMS(Int)= 0.00121580 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02888 0.00014 -0.00140 0.00046 -0.00093 2.02794 R2 2.02738 -0.00010 0.00018 -0.00066 -0.00048 2.02690 R3 2.53097 -0.02541 -0.03941 -0.00420 -0.04361 2.48735 R4 2.02845 0.00254 0.00374 0.00061 0.00435 2.03280 R5 2.79397 -0.00311 0.00023 -0.02012 -0.01989 2.77408 R6 2.03008 -0.00060 -0.00240 0.00093 -0.00147 2.02861 R7 2.02583 0.00083 0.00153 -0.00090 0.00063 2.02646 R8 2.52437 -0.01875 -0.03303 -0.00537 -0.03840 2.48597 R9 2.02954 0.00208 0.00354 0.00015 0.00369 2.03323 A1 2.02161 0.00261 0.01160 -0.00351 0.00912 2.03073 A2 2.11779 0.00083 0.01969 -0.00625 0.01447 2.13226 A3 2.13582 -0.00254 -0.02411 0.00705 -0.01603 2.11978 A4 2.07069 0.00288 0.00904 -0.00669 0.00358 2.07427 A5 2.18601 -0.00452 0.00141 0.00073 0.00337 2.18939 A6 2.00131 0.00319 0.01228 0.00430 0.01782 2.01913 A7 2.02431 0.00211 0.00865 -0.00484 0.00624 2.03055 A8 2.12218 0.00024 0.01532 -0.00907 0.00868 2.13086 A9 2.13119 -0.00163 -0.01961 0.00675 -0.01043 2.12076 A10 2.15691 0.00029 0.03370 -0.00348 0.02762 2.18452 A11 2.00189 0.00114 0.00715 0.01444 0.01899 2.02088 A12 2.06554 0.00238 0.01221 0.00262 0.01222 2.07776 D1 2.86056 0.00996 0.22501 -0.01518 0.20952 3.07009 D2 -0.02844 0.00182 -0.00420 -0.00751 -0.01142 -0.03986 D3 -0.14001 0.00181 0.09195 0.00893 0.10059 -0.03942 D4 -3.02902 -0.00633 -0.13727 0.01660 -0.12036 3.13381 D5 -1.01987 0.01085 0.33003 0.21869 0.54956 -0.47031 D6 2.49071 -0.00116 0.01120 0.17691 0.18785 2.67856 D7 2.36548 0.00297 0.10883 0.22747 0.33656 2.70204 D8 -0.40712 -0.00903 -0.21001 0.18569 -0.02516 -0.43227 D9 0.00994 0.00110 0.01253 -0.10449 -0.09149 -0.08156 D10 2.77002 0.01325 0.34214 -0.05905 0.28252 3.05254 D11 -3.01453 -0.00658 -0.13058 -0.02834 -0.15834 3.11031 D12 -0.25445 0.00556 0.19904 0.01711 0.21567 -0.03878 Item Value Threshold Converged? Maximum Force 0.025413 0.000450 NO RMS Force 0.007161 0.000300 NO Maximum Displacement 0.578230 0.001800 NO RMS Displacement 0.204480 0.001200 NO Predicted change in Energy=-5.636935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.884856 1.197892 -0.097720 2 1 0 -5.551113 0.228140 -0.413676 3 1 0 -6.941738 1.315366 0.042446 4 6 0 -5.053021 2.203053 0.076110 5 1 0 -5.452289 3.169337 0.329170 6 6 0 -2.862672 1.057489 0.077165 7 1 0 -3.282421 0.129070 0.415151 8 1 0 -1.802165 1.070531 -0.081257 9 6 0 -3.595038 2.138600 -0.082323 10 1 0 -3.111224 3.063504 -0.343332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073141 0.000000 3 H 1.072589 1.823169 0.000000 4 C 1.316250 2.094819 2.087193 0.000000 5 H 2.062994 3.035165 2.395387 1.075714 0.000000 6 C 3.030493 2.855951 4.087357 2.471830 3.351048 7 H 2.859735 2.417381 3.864817 2.747976 3.736167 8 H 4.084710 3.856778 5.146889 3.446075 4.230466 9 C 2.475568 2.754248 3.448723 1.467982 2.163592 10 H 3.351696 3.741296 4.228198 2.164921 2.438041 6 7 8 9 10 6 C 0.000000 7 H 1.073492 0.000000 8 H 1.072354 1.823164 0.000000 9 C 1.315521 2.093661 2.086903 0.000000 10 H 2.064628 3.035705 2.398804 1.075941 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 1.514524 -0.491003 0.068202 2 1 0 1.141018 -1.445095 0.387315 3 1 0 2.573610 -0.421921 -0.086755 4 6 0 0.727434 0.551721 -0.092206 5 1 0 1.167117 1.499196 -0.349363 6 6 0 -1.513083 -0.491941 -0.064015 7 1 0 -1.141288 -1.437912 -0.409402 8 1 0 -2.569530 -0.430519 0.109456 9 6 0 -0.729592 0.554001 0.086791 10 1 0 -1.166625 1.499579 0.356112 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8825722 5.7874828 4.6516147 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 105.9840558519 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= 7.12D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000276 0.001862 -0.000416 Ang= -0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001104 0.006125 0.003041 Ang= -0.79 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) = -154.054676761 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0018 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 -0.003598440 -0.003569199 -0.002213495 2 1 0.000133332 -0.000367703 0.000502347 3 1 -0.000208168 -0.000068149 0.000292004 4 6 -0.002524264 0.005308710 0.001425678 5 1 0.000529611 -0.000074336 0.001308752 6 6 0.004496954 -0.004147768 0.004335936 7 1 -0.000245687 -0.000540378 -0.001840315 8 1 0.000454953 -0.000035420 0.000015310 9 6 0.001728398 0.003755065 -0.002527967 10 1 -0.000766689 -0.000260821 -0.001298251 ------------------------------------------------------------------- Cartesian Forces: Max 0.005308710 RMS 0.002278202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006806302 RMS 0.001955744 Search for a local minimum. Step number 13 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 10 13 11 DE= 1.76D-04 DEPred=-5.64D-04 R=-3.13D-01 Trust test=-3.13D-01 RLast= 4.23D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 -1 -1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59196. Iteration 1 RMS(Cart)= 0.05294882 RMS(Int)= 0.00132264 Iteration 2 RMS(Cart)= 0.00177674 RMS(Int)= 0.00008432 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00008431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02794 0.00023 -0.00036 0.00000 -0.00036 2.02758 R2 2.02690 0.00024 0.00040 0.00000 0.00040 2.02730 R3 2.48735 0.00557 -0.00002 0.00000 -0.00002 2.48734 R4 2.03280 0.00004 -0.00012 0.00000 -0.00012 2.03268 R5 2.77408 0.00583 0.01192 0.00000 0.01192 2.78601 R6 2.02861 -0.00002 -0.00070 0.00000 -0.00070 2.02790 R7 2.02646 0.00045 0.00063 0.00000 0.00063 2.02708 R8 2.48597 0.00681 0.00108 0.00000 0.00108 2.48706 R9 2.03323 -0.00025 0.00014 0.00000 0.00014 2.03337 A1 2.03073 -0.00002 0.00220 0.00000 0.00225 2.03298 A2 2.13226 0.00000 0.00435 0.00000 0.00439 2.13665 A3 2.11978 0.00003 -0.00631 0.00000 -0.00627 2.11352 A4 2.07427 0.00025 0.00381 0.00000 0.00384 2.07811 A5 2.18939 0.00046 -0.00107 0.00000 -0.00104 2.18835 A6 2.01913 -0.00069 -0.00250 0.00000 -0.00247 2.01667 A7 2.03055 -0.00009 0.00197 0.00000 0.00225 2.03279 A8 2.13086 0.00013 0.00490 0.00000 0.00517 2.13603 A9 2.12076 0.00003 -0.00668 0.00000 -0.00641 2.11435 A10 2.18452 0.00173 0.00574 0.00000 0.00574 2.19027 A11 2.02088 -0.00144 -0.00656 0.00000 -0.00656 2.01433 A12 2.07776 -0.00030 0.00077 0.00000 0.00077 2.07853 D1 3.07009 0.00069 0.02346 0.00000 0.02345 3.09353 D2 -0.03986 0.00033 0.00401 0.00000 0.00402 -0.03584 D3 -0.03942 -0.00006 0.00072 0.00000 0.00071 -0.03871 D4 3.13381 -0.00042 -0.01873 0.00000 -0.01871 3.11510 D5 -0.47031 -0.00069 -0.10900 0.00000 -0.10899 -0.57930 D6 2.67856 -0.00038 -0.10386 0.00000 -0.10385 2.57472 D7 2.70204 -0.00105 -0.12790 0.00000 -0.12791 2.57413 D8 -0.43227 -0.00075 -0.12276 0.00000 -0.12277 -0.55504 D9 -0.08156 0.00182 0.06237 0.00000 0.06237 -0.01919 D10 3.05254 0.00150 0.05702 0.00000 0.05702 3.10956 D11 3.11031 0.00022 0.00814 0.00000 0.00814 3.11845 D12 -0.03878 -0.00010 0.00279 0.00000 0.00279 -0.03598 Item Value Threshold Converged? Maximum Force 0.006806 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.152051 0.001800 NO RMS Displacement 0.053186 0.001200 NO Predicted change in Energy=-1.597666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.897925 1.205204 -0.123063 2 1 0 -5.579962 0.245766 -0.483057 3 1 0 -6.948974 1.324840 0.055517 4 6 0 -5.056214 2.195847 0.083433 5 1 0 -5.439134 3.149021 0.402575 6 6 0 -2.847727 1.064246 0.111731 7 1 0 -3.255172 0.135650 0.462852 8 1 0 -1.789859 1.085948 -0.064622 9 6 0 -3.594990 2.126762 -0.099838 10 1 0 -3.126579 3.039697 -0.423793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072949 0.000000 3 H 1.072803 1.824461 0.000000 4 C 1.316242 2.097151 2.083740 0.000000 5 H 2.065238 3.038596 2.393262 1.075649 0.000000 6 C 3.062467 2.913553 4.109902 2.481680 3.338603 7 H 2.910564 2.512273 3.901828 2.762630 3.722060 8 H 4.110212 3.904596 5.166040 3.452951 4.218027 9 C 2.480588 2.761361 3.452017 1.474292 2.167556 10 H 3.337089 3.718689 4.216773 2.166299 2.458200 6 7 8 9 10 6 C 0.000000 7 H 1.073121 0.000000 8 H 1.072686 1.824401 0.000000 9 C 1.316094 2.096813 2.083994 0.000000 10 H 2.065660 3.039106 2.394360 1.076014 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 1.528584 -0.484035 0.081843 2 1 0 1.174558 -1.427155 0.451179 3 1 0 2.579744 -0.413714 -0.120700 4 6 0 0.729420 0.544466 -0.107929 5 1 0 1.148950 1.478356 -0.437875 6 6 0 -1.529406 -0.483083 -0.083700 7 1 0 -1.173674 -1.430103 -0.441744 8 1 0 -2.580850 -0.411905 0.116438 9 6 0 -0.728908 0.543750 0.108445 10 1 0 -1.146867 1.477931 0.440744 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1368087 5.6792205 4.6239653 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 105.7390697948 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= 7.67D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 0.000868 -0.000149 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000159 -0.001001 0.000268 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=1534419. 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) = -154.055007711 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 -0.003466965 -0.002672550 -0.000142502 2 1 0.000608501 -0.000088443 -0.000229757 3 1 -0.000415588 -0.000435700 -0.000498539 4 6 0.001587310 0.002589819 0.001489911 5 1 0.000303707 0.000252358 0.000196758 6 6 0.002693403 -0.003658617 -0.000788447 7 1 -0.000421363 0.000278468 0.000971615 8 1 0.000419321 -0.000380936 0.000449051 9 6 -0.001222715 0.004005735 -0.001733137 10 1 -0.000085611 0.000109866 0.000285047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004005735 RMS 0.001586342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004666174 RMS 0.001305143 Search for a local minimum. Step number 14 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 10 9 13 11 14 ITU= 0 -1 -1 1 0 -1 -1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.01157 0.01709 0.02534 0.02687 Eigenvalues --- 0.03266 0.04312 0.13661 0.15143 0.15991 Eigenvalues --- 0.16002 0.16044 0.16347 0.20245 0.21603 Eigenvalues --- 0.33624 0.36992 0.37230 0.37231 0.37243 Eigenvalues --- 0.37370 0.38031 0.54168 0.69297 RFO step: Lambda=-7.97652602D-04 EMin= 8.14605744D-04 Quartic linear search produced a step of 0.00081. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.07340274 RMS(Int)= 0.00275866 Iteration 2 RMS(Cart)= 0.00357932 RMS(Int)= 0.00015604 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00015601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 0.00034 0.00000 0.00102 0.00102 2.02860 R2 2.02730 0.00028 0.00000 0.00091 0.00091 2.02821 R3 2.48734 0.00464 0.00000 0.00799 0.00799 2.49533 R4 2.03268 0.00017 0.00000 0.00161 0.00161 2.03430 R5 2.78601 0.00146 -0.00001 -0.00083 -0.00083 2.78518 R6 2.02790 0.00024 0.00000 0.00085 0.00085 2.02876 R7 2.02708 0.00033 0.00000 0.00104 0.00104 2.02813 R8 2.48706 0.00467 0.00000 0.00796 0.00796 2.49502 R9 2.03337 -0.00003 0.00000 0.00097 0.00097 2.03434 A1 2.03298 -0.00005 0.00000 0.00259 0.00259 2.03557 A2 2.13665 -0.00117 0.00000 -0.01267 -0.01268 2.12397 A3 2.11352 0.00121 0.00000 0.01008 0.01008 2.12360 A4 2.07811 0.00073 0.00000 0.00973 0.00963 2.08774 A5 2.18835 -0.00070 0.00000 -0.01655 -0.01665 2.17170 A6 2.01667 -0.00003 0.00000 0.00709 0.00699 2.02365 A7 2.03279 0.00000 0.00000 0.00309 0.00259 2.03538 A8 2.13603 -0.00105 0.00000 -0.01257 -0.01308 2.12296 A9 2.11435 0.00105 0.00000 0.00968 0.00918 2.12353 A10 2.19027 -0.00118 0.00000 -0.02081 -0.02086 2.16941 A11 2.01433 0.00047 0.00000 0.01055 0.01050 2.02483 A12 2.07853 0.00071 0.00000 0.01045 0.01040 2.08893 D1 3.09353 -0.00021 -0.00001 0.03094 0.03094 3.12448 D2 -0.03584 0.00003 0.00000 0.00305 0.00304 -0.03280 D3 -0.03871 0.00022 0.00000 0.03218 0.03220 -0.00652 D4 3.11510 0.00046 0.00001 0.00429 0.00429 3.11939 D5 -0.57930 -0.00049 0.00006 -0.10856 -0.10852 -0.68782 D6 2.57472 -0.00023 0.00006 -0.12692 -0.12687 2.44784 D7 2.57413 -0.00026 0.00007 -0.13561 -0.13552 2.43860 D8 -0.55504 0.00000 0.00007 -0.15396 -0.15388 -0.70892 D9 -0.01919 -0.00067 -0.00003 -0.04625 -0.04628 -0.06547 D10 3.10956 -0.00094 -0.00003 -0.02729 -0.02731 3.08225 D11 3.11845 0.00046 0.00000 0.01484 0.01482 3.13327 D12 -0.03598 0.00019 0.00000 0.03380 0.03379 -0.00219 Item Value Threshold Converged? Maximum Force 0.004666 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.209436 0.001800 NO RMS Displacement 0.073368 0.001200 NO Predicted change in Energy=-3.164263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.893834 1.210997 -0.148045 2 1 0 -5.563340 0.281869 -0.572158 3 1 0 -6.944176 1.301250 0.053389 4 6 0 -5.052565 2.197519 0.102314 5 1 0 -5.422751 3.121005 0.513403 6 6 0 -2.854954 1.066741 0.120953 7 1 0 -3.268060 0.182252 0.567698 8 1 0 -1.798446 1.061647 -0.067741 9 6 0 -3.597909 2.130099 -0.124998 10 1 0 -3.140501 3.019603 -0.523081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073489 0.000000 3 H 1.073284 1.826788 0.000000 4 C 1.320469 2.094163 2.093773 0.000000 5 H 2.075467 3.042844 2.416165 1.076503 0.000000 6 C 3.054171 2.903753 4.096498 2.471538 3.311736 7 H 2.909518 2.564665 3.876919 2.731729 3.644436 8 H 4.098897 3.877746 5.152729 3.450856 4.208832 9 C 2.473166 2.734744 3.452001 1.473851 2.172440 10 H 3.315501 3.656192 4.213430 2.173229 2.508634 6 7 8 9 10 6 C 0.000000 7 H 1.073573 0.000000 8 H 1.073238 1.826714 0.000000 9 C 1.320305 2.093499 2.093547 0.000000 10 H 2.076051 3.042471 2.417031 1.076526 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 1.525047 -0.480152 0.099061 2 1 0 1.162494 -1.392999 0.532239 3 1 0 2.573092 -0.438705 -0.128587 4 6 0 0.724461 0.544372 -0.131266 5 1 0 1.126714 1.449740 -0.552408 6 6 0 -1.523018 -0.483220 -0.093950 7 1 0 -1.162660 -1.385868 -0.549942 8 1 0 -2.573587 -0.439313 0.121029 9 6 0 -0.725631 0.544490 0.132307 10 1 0 -1.131211 1.454208 0.540752 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9146713 5.6869486 4.6704559 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 105.7209419975 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= 8.16D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000177 -0.000326 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1534419. 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) = -154.054987992 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000334626 0.001268773 0.000378660 2 1 -0.000176380 0.000400553 -0.000870066 3 1 0.000299290 -0.000013749 0.000343376 4 6 -0.002656379 -0.001593065 0.003001209 5 1 -0.000228450 0.000347997 -0.002022013 6 6 0.000790361 0.002454486 0.003111047 7 1 -0.000089887 -0.000344462 -0.001078589 8 1 -0.000375361 -0.000316351 -0.001089818 9 6 0.002086605 -0.002085485 -0.002799204 10 1 0.000015575 -0.000118696 0.001025398 ------------------------------------------------------------------- Cartesian Forces: Max 0.003111047 RMS 0.001443788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002542648 RMS 0.000868186 Search for a local minimum. Step number 15 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 10 9 13 11 15 14 DE= 1.97D-05 DEPred=-3.16D-04 R=-6.23D-02 Trust test=-6.23D-02 RLast= 2.79D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 1 0 -1 -1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.01677 0.02050 0.02584 0.02864 Eigenvalues --- 0.03470 0.04795 0.13928 0.14953 0.15988 Eigenvalues --- 0.16003 0.16045 0.16312 0.20577 0.21749 Eigenvalues --- 0.35722 0.36990 0.37229 0.37230 0.37234 Eigenvalues --- 0.37453 0.38179 0.54168 0.70197 RFO step: Lambda=-1.18962270D-04 EMin= 2.50574198D-03 Quartic linear search produced a step of -0.52087. Iteration 1 RMS(Cart)= 0.01625352 RMS(Int)= 0.00028604 Iteration 2 RMS(Cart)= 0.00035098 RMS(Int)= 0.00008214 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 -0.00006 -0.00053 0.00047 -0.00006 2.02854 R2 2.02821 -0.00023 -0.00047 -0.00003 -0.00051 2.02771 R3 2.49533 -0.00150 -0.00416 0.00112 -0.00304 2.49228 R4 2.03430 -0.00040 -0.00084 -0.00016 -0.00100 2.03329 R5 2.78518 0.00254 0.00043 0.00356 0.00399 2.78917 R6 2.02876 -0.00013 -0.00044 0.00023 -0.00022 2.02854 R7 2.02813 -0.00018 -0.00054 0.00013 -0.00042 2.02771 R8 2.49502 -0.00109 -0.00415 0.00154 -0.00261 2.49241 R9 2.03434 -0.00047 -0.00050 -0.00061 -0.00112 2.03322 A1 2.03557 0.00009 -0.00135 0.00177 0.00040 2.03597 A2 2.12397 0.00011 0.00660 -0.00544 0.00114 2.12512 A3 2.12360 -0.00021 -0.00525 0.00355 -0.00173 2.12187 A4 2.08774 -0.00062 -0.00501 0.00289 -0.00238 2.08536 A5 2.17170 0.00106 0.00867 -0.00442 0.00399 2.17568 A6 2.02365 -0.00043 -0.00364 0.00196 -0.00195 2.02171 A7 2.03538 0.00001 -0.00135 0.00180 0.00045 2.03583 A8 2.12296 0.00023 0.00681 -0.00480 0.00201 2.12497 A9 2.12353 -0.00015 -0.00478 0.00359 -0.00120 2.12233 A10 2.16941 0.00157 0.01086 -0.00427 0.00652 2.17593 A11 2.02483 -0.00071 -0.00547 0.00245 -0.00309 2.02174 A12 2.08893 -0.00086 -0.00542 0.00190 -0.00359 2.08534 D1 3.12448 -0.00140 -0.01612 -0.03505 -0.05117 3.07330 D2 -0.03280 -0.00028 -0.00158 -0.00085 -0.00244 -0.03524 D3 -0.00652 -0.00088 -0.01677 -0.02115 -0.03792 -0.04444 D4 3.11939 0.00025 -0.00223 0.01305 0.01082 3.13020 D5 -0.68782 -0.00074 0.05653 -0.07052 -0.01399 -0.70182 D6 2.44784 -0.00008 0.06609 -0.05391 0.01218 2.46002 D7 2.43860 0.00035 0.07059 -0.03745 0.03314 2.47174 D8 -0.70892 0.00100 0.08015 -0.02084 0.05931 -0.64961 D9 -0.06547 0.00131 0.02411 0.00569 0.02980 -0.03567 D10 3.08225 0.00063 0.01422 -0.01149 0.00274 3.08499 D11 3.13327 -0.00068 -0.00772 -0.00705 -0.01477 3.11850 D12 -0.00219 -0.00136 -0.01760 -0.02423 -0.04183 -0.04402 Item Value Threshold Converged? Maximum Force 0.002543 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.055122 0.001800 NO RMS Displacement 0.016135 0.001200 NO Predicted change in Energy=-1.503207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.899095 1.209960 -0.141427 2 1 0 -5.575508 0.281879 -0.573009 3 1 0 -6.949210 1.308919 0.055620 4 6 0 -5.053850 2.190589 0.110208 5 1 0 -5.426589 3.128077 0.484234 6 6 0 -2.846019 1.068984 0.129121 7 1 0 -3.253571 0.174107 0.559710 8 1 0 -1.793110 1.067197 -0.077633 9 6 0 -3.597635 2.123558 -0.120909 10 1 0 -3.141950 3.019711 -0.504180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073455 0.000000 3 H 1.073016 1.826758 0.000000 4 C 1.318860 2.093343 2.091102 0.000000 5 H 2.072170 3.039866 2.410689 1.075971 0.000000 6 C 3.068280 2.926197 4.110857 2.476464 3.320439 7 H 2.926326 2.585741 3.898674 2.740303 3.667921 8 H 4.108962 3.894696 5.163483 3.453943 4.214866 9 C 2.476247 2.740101 3.453672 1.475965 2.172632 10 H 3.317926 3.663695 4.211343 2.172620 2.491642 6 7 8 9 10 6 C 0.000000 7 H 1.073458 0.000000 8 H 1.073018 1.826681 0.000000 9 C 1.318926 2.093318 2.091431 0.000000 10 H 2.072192 3.040030 2.411145 1.075935 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 1.530716 -0.479627 0.096017 2 1 0 1.175382 -1.391687 0.536688 3 1 0 2.578944 -0.429630 -0.127769 4 6 0 0.725887 0.539304 -0.135109 5 1 0 1.132205 1.458467 -0.519503 6 6 0 -1.531507 -0.478326 -0.096677 7 1 0 -1.177123 -1.391157 -0.536520 8 1 0 -2.577757 -0.431128 0.136778 9 6 0 -0.725518 0.540097 0.133025 10 1 0 -1.129112 1.456448 0.526787 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1058330 5.6473439 4.6485870 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 105.6646701151 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= 8.17D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 -0.000488 0.000053 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000120 -0.000345 0.000379 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=1534419. 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) = -154.055118221 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 -0.000467866 -0.000371262 -0.000312294 2 1 0.000059171 -0.000220770 0.000487057 3 1 0.000006251 -0.000060757 0.000010407 4 6 -0.000323980 0.000988199 -0.000919002 5 1 0.000163020 -0.000159833 0.000617434 6 6 0.000230162 -0.000618299 -0.000320102 7 1 -0.000015596 -0.000083982 -0.000112799 8 1 0.000041597 0.000104543 0.000305133 9 6 0.000457330 0.000374775 0.000434553 10 1 -0.000150088 0.000047386 -0.000190386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988199 RMS 0.000381661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712175 RMS 0.000271312 Search for a local minimum. Step number 16 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 10 13 11 14 15 16 DE= -1.30D-04 DEPred=-1.50D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4090D-02 3.3051D-01 Trust test= 8.66D-01 RLast= 1.10D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 1 0 -1 -1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00332 0.01708 0.02355 0.02583 0.03176 Eigenvalues --- 0.03939 0.04656 0.14049 0.14635 0.15992 Eigenvalues --- 0.16003 0.16035 0.16181 0.20532 0.21739 Eigenvalues --- 0.35295 0.36983 0.37222 0.37230 0.37234 Eigenvalues --- 0.37464 0.38183 0.54159 0.63658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-8.93726945D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81321 0.18679 Iteration 1 RMS(Cart)= 0.02340005 RMS(Int)= 0.00026676 Iteration 2 RMS(Cart)= 0.00035491 RMS(Int)= 0.00001812 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02854 0.00001 0.00001 0.00005 0.00006 2.02860 R2 2.02771 -0.00001 0.00009 -0.00010 0.00000 2.02770 R3 2.49228 0.00071 0.00057 0.00130 0.00187 2.49415 R4 2.03329 0.00002 0.00019 -0.00040 -0.00021 2.03308 R5 2.78917 0.00055 -0.00075 0.00381 0.00306 2.79223 R6 2.02854 0.00003 0.00004 -0.00001 0.00003 2.02857 R7 2.02771 -0.00002 0.00008 -0.00006 0.00002 2.02773 R8 2.49241 0.00060 0.00049 0.00132 0.00181 2.49422 R9 2.03322 0.00004 0.00021 -0.00042 -0.00022 2.03301 A1 2.03597 -0.00005 -0.00008 -0.00064 -0.00072 2.03525 A2 2.12512 0.00001 -0.00021 0.00063 0.00041 2.12553 A3 2.12187 0.00005 0.00032 0.00013 0.00045 2.12231 A4 2.08536 0.00011 0.00044 -0.00033 0.00014 2.08550 A5 2.17568 0.00001 -0.00075 0.00334 0.00262 2.17830 A6 2.02171 -0.00010 0.00036 -0.00285 -0.00246 2.01925 A7 2.03583 -0.00002 -0.00008 -0.00062 -0.00065 2.03517 A8 2.12497 0.00003 -0.00038 0.00106 0.00073 2.12570 A9 2.12233 -0.00001 0.00022 -0.00039 -0.00012 2.12221 A10 2.17593 0.00004 -0.00122 0.00373 0.00253 2.17846 A11 2.02174 -0.00018 0.00058 -0.00310 -0.00250 2.01923 A12 2.08534 0.00014 0.00067 -0.00074 -0.00005 2.08529 D1 3.07330 0.00071 0.00956 0.00827 0.01784 3.09114 D2 -0.03524 0.00021 0.00045 0.00255 0.00301 -0.03224 D3 -0.04444 0.00022 0.00708 0.00210 0.00918 -0.03525 D4 3.13020 -0.00028 -0.00202 -0.00362 -0.00565 3.12456 D5 -0.70182 0.00042 0.00261 0.04266 0.04527 -0.65655 D6 2.46002 0.00032 -0.00227 0.04863 0.04635 2.50637 D7 2.47174 -0.00007 -0.00619 0.03709 0.03090 2.50264 D8 -0.64961 -0.00016 -0.01108 0.04306 0.03199 -0.61762 D9 -0.03567 0.00007 -0.00557 0.01038 0.00482 -0.03085 D10 3.08499 0.00016 -0.00051 0.00418 0.00367 3.08866 D11 3.11850 0.00023 0.00276 0.00553 0.00829 3.12680 D12 -0.04402 0.00033 0.00781 -0.00066 0.00715 -0.03687 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.068134 0.001800 NO RMS Displacement 0.023400 0.001200 NO Predicted change in Energy=-2.697606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.898988 1.207747 -0.135002 2 1 0 -5.571368 0.268160 -0.537770 3 1 0 -6.950141 1.308766 0.055344 4 6 0 -5.055698 2.195713 0.099062 5 1 0 -5.430366 3.137706 0.459265 6 6 0 -2.847588 1.066040 0.119626 7 1 0 -3.260981 0.161487 0.523655 8 1 0 -1.791281 1.069339 -0.069040 9 6 0 -3.595606 2.127417 -0.117092 10 1 0 -3.134520 3.030606 -0.476313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073489 0.000000 3 H 1.073014 1.826378 0.000000 4 C 1.319849 2.094499 2.092248 0.000000 5 H 2.073042 3.041094 2.412031 1.075860 0.000000 6 C 3.065283 2.913376 4.110230 2.480390 3.328348 7 H 2.913343 2.544777 3.891717 2.745789 3.683511 8 H 4.110567 3.892384 5.165911 3.457368 4.219027 9 C 2.480258 2.745440 3.457286 1.477584 2.172375 10 H 3.328902 3.684170 4.219758 2.172332 2.481468 6 7 8 9 10 6 C 0.000000 7 H 1.073475 0.000000 8 H 1.073028 1.826336 0.000000 9 C 1.319882 2.094615 2.092230 0.000000 10 H 2.072919 3.041015 2.411789 1.075821 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 1.529953 -0.482141 0.091332 2 1 0 1.168664 -1.405130 0.503569 3 1 0 2.579895 -0.430202 -0.123806 4 6 0 0.728129 0.543687 -0.124899 5 1 0 1.137516 1.466936 -0.495690 6 6 0 -1.529877 -0.482287 -0.091411 7 1 0 -1.168499 -1.405431 -0.503188 8 1 0 -2.580166 -0.429782 0.121957 9 6 0 -0.728073 0.543443 0.125560 10 1 0 -1.138197 1.467397 0.493662 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0100330 5.6600219 4.6349751 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 105.6071644754 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= 8.02D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000382 -0.000163 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1534419. 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) = -154.055137696 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000424305 0.000391712 0.000159102 2 1 -0.000056490 0.000031953 -0.000091206 3 1 0.000064472 0.000039181 0.000016174 4 6 -0.000019439 -0.000543570 -0.000267248 5 1 0.000000355 0.000000422 -0.000024476 6 6 -0.000405820 0.000454563 -0.000178606 7 1 0.000034253 0.000010883 0.000049687 8 1 -0.000073387 0.000037917 -0.000041318 9 6 0.000033758 -0.000406025 0.000500863 10 1 -0.000002007 -0.000017035 -0.000122972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543570 RMS 0.000230429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687478 RMS 0.000188681 Search for a local minimum. Step number 17 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 10 13 11 14 15 16 17 DE= -1.95D-05 DEPred=-2.70D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-02 DXNew= 1.4142D-01 2.4774D-01 Trust test= 7.22D-01 RLast= 8.26D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 -1 -1 1 0 -1 -1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00395 0.01737 0.02370 0.02586 0.03547 Eigenvalues --- 0.03972 0.04767 0.14007 0.14931 0.15993 Eigenvalues --- 0.16003 0.16037 0.16175 0.20950 0.21800 Eigenvalues --- 0.35293 0.36977 0.37228 0.37230 0.37245 Eigenvalues --- 0.37460 0.38177 0.54182 0.71823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.83591156D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73397 0.21627 0.04976 Iteration 1 RMS(Cart)= 0.00594051 RMS(Int)= 0.00001721 Iteration 2 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 -0.00001 -0.00001 -0.00003 -0.00005 2.02855 R2 2.02770 -0.00006 0.00003 -0.00011 -0.00008 2.02762 R3 2.49415 -0.00064 -0.00035 -0.00057 -0.00092 2.49323 R4 2.03308 -0.00001 0.00011 -0.00004 0.00007 2.03315 R5 2.79223 -0.00044 -0.00101 -0.00025 -0.00126 2.79097 R6 2.02857 0.00000 0.00000 -0.00001 -0.00001 2.02856 R7 2.02773 -0.00006 0.00002 -0.00013 -0.00011 2.02762 R8 2.49422 -0.00069 -0.00035 -0.00067 -0.00102 2.49319 R9 2.03301 0.00003 0.00011 0.00006 0.00017 2.03318 A1 2.03525 0.00001 0.00017 -0.00013 0.00004 2.03529 A2 2.12553 0.00009 -0.00017 0.00065 0.00049 2.12602 A3 2.12231 -0.00010 -0.00003 -0.00052 -0.00055 2.12177 A4 2.08550 -0.00003 0.00008 -0.00021 -0.00011 2.08538 A5 2.17830 0.00007 -0.00090 0.00073 -0.00016 2.17815 A6 2.01925 -0.00003 0.00075 -0.00050 0.00026 2.01952 A7 2.03517 0.00002 0.00015 -0.00006 0.00010 2.03527 A8 2.12570 0.00007 -0.00029 0.00063 0.00035 2.12605 A9 2.12221 -0.00009 0.00009 -0.00056 -0.00046 2.12176 A10 2.17846 0.00001 -0.00100 0.00066 -0.00033 2.17813 A11 2.01923 0.00000 0.00082 -0.00051 0.00031 2.01955 A12 2.08529 -0.00001 0.00019 -0.00012 0.00007 2.08537 D1 3.09114 -0.00010 -0.00220 0.00035 -0.00185 3.08929 D2 -0.03224 -0.00008 -0.00068 -0.00094 -0.00161 -0.03385 D3 -0.03525 -0.00002 -0.00056 0.00023 -0.00033 -0.03558 D4 3.12456 0.00000 0.00096 -0.00106 -0.00010 3.12446 D5 -0.65655 0.00000 -0.01135 0.00228 -0.00906 -0.66561 D6 2.50637 -0.00011 -0.01294 0.00062 -0.01232 2.49406 D7 2.50264 0.00001 -0.00987 0.00104 -0.00883 2.49381 D8 -0.61762 -0.00009 -0.01146 -0.00063 -0.01209 -0.62971 D9 -0.03085 -0.00010 -0.00276 0.00008 -0.00269 -0.03354 D10 3.08866 0.00000 -0.00111 0.00180 0.00068 3.08934 D11 3.12680 -0.00009 -0.00147 -0.00056 -0.00203 3.12477 D12 -0.03687 0.00002 0.00018 0.00116 0.00134 -0.03554 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.016484 0.001800 NO RMS Displacement 0.005941 0.001200 NO Predicted change in Energy=-2.570347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.898879 1.208411 -0.136987 2 1 0 -5.572925 0.271145 -0.546390 3 1 0 -6.949588 1.309398 0.055573 4 6 0 -5.055163 2.194438 0.100946 5 1 0 -5.429092 3.134770 0.466329 6 6 0 -2.847468 1.066783 0.121898 7 1 0 -3.258963 0.164278 0.532378 8 1 0 -1.791890 1.069687 -0.070476 9 6 0 -3.596075 2.126466 -0.117521 10 1 0 -3.136494 3.027604 -0.484015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073464 0.000000 3 H 1.072972 1.826343 0.000000 4 C 1.319362 2.094320 2.091459 0.000000 5 H 2.072571 3.040828 2.410937 1.075896 0.000000 6 C 3.065647 2.916808 4.109824 2.479106 3.325656 7 H 2.916748 2.555304 3.893501 2.744817 3.679354 8 H 4.109869 3.893635 5.164804 3.455923 4.216867 9 C 2.479134 2.744827 3.455953 1.476918 2.171982 10 H 3.325757 3.679423 4.216998 2.172012 2.484077 6 7 8 9 10 6 C 0.000000 7 H 1.073470 0.000000 8 H 1.072968 1.826336 0.000000 9 C 1.319342 2.094324 2.091430 0.000000 10 H 2.072555 3.040837 2.410895 1.075910 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530045 -0.481355 0.092509 2 1 0 1.170952 -1.402200 0.511343 3 1 0 2.579350 -0.429377 -0.125492 4 6 0 0.727471 0.542603 -0.126813 5 1 0 1.135678 1.464314 -0.502801 6 6 0 -1.530013 -0.481387 -0.092528 7 1 0 -1.170853 -1.402302 -0.511168 8 1 0 -2.579365 -0.429362 0.125216 9 6 0 -0.727497 0.542574 0.126866 10 1 0 -1.135801 1.464324 0.502694 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0404505 5.6581598 4.6391796 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 105.6338290083 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= 8.05D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1 butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000105 0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1534419. 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) = -154.055140276 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.000015754 0.000014894 -0.000008125 2 1 0.000009821 -0.000003703 0.000001397 3 1 -0.000000516 -0.000007036 0.000001522 4 6 0.000009396 -0.000013161 0.000000673 5 1 -0.000000515 0.000007079 0.000000410 6 6 0.000030964 -0.000014101 0.000008618 7 1 -0.000009272 0.000004991 0.000002432 8 1 0.000002206 -0.000010263 -0.000008850 9 6 -0.000020772 0.000022680 0.000000039 10 1 -0.000005558 -0.000001381 0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030964 RMS 0.000010851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029519 RMS 0.000008790 Search for a local minimum. Step number 18 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 10 13 11 14 15 16 17 18 DE= -2.58D-06 DEPred=-2.57D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 2.3784D-01 6.5895D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 0 -1 -1 1 0 -1 -1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00392 0.01740 0.02397 0.02596 0.03495 Eigenvalues --- 0.03952 0.04788 0.14080 0.15148 0.15992 Eigenvalues --- 0.16002 0.16036 0.16142 0.21062 0.21839 Eigenvalues --- 0.35155 0.36962 0.37229 0.37230 0.37264 Eigenvalues --- 0.37459 0.38187 0.54233 0.73298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.93726 0.03874 0.01964 0.00436 Iteration 1 RMS(Cart)= 0.00028465 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02855 0.00001 0.00000 0.00001 0.00001 2.02857 R2 2.02762 0.00000 0.00001 -0.00001 0.00000 2.02762 R3 2.49323 0.00000 0.00003 -0.00002 0.00000 2.49323 R4 2.03315 0.00001 0.00001 0.00001 0.00002 2.03317 R5 2.79097 0.00000 -0.00001 0.00000 -0.00002 2.79095 R6 2.02856 0.00000 0.00000 0.00000 0.00000 2.02857 R7 2.02762 0.00000 0.00001 0.00000 0.00001 2.02762 R8 2.49319 0.00003 0.00003 0.00002 0.00005 2.49324 R9 2.03318 0.00000 0.00000 -0.00001 -0.00001 2.03316 A1 2.03529 0.00000 0.00001 0.00001 0.00002 2.03531 A2 2.12602 -0.00001 -0.00005 -0.00006 -0.00011 2.12591 A3 2.12177 0.00001 0.00003 0.00006 0.00009 2.12186 A4 2.08538 0.00001 0.00001 0.00002 0.00004 2.08542 A5 2.17815 -0.00001 -0.00007 -0.00001 -0.00008 2.17807 A6 2.01952 0.00000 0.00005 -0.00001 0.00004 2.01956 A7 2.03527 0.00000 0.00001 0.00002 0.00003 2.03530 A8 2.12605 -0.00002 -0.00005 -0.00009 -0.00014 2.12591 A9 2.12176 0.00002 0.00004 0.00007 0.00011 2.12187 A10 2.17813 -0.00001 -0.00007 0.00000 -0.00007 2.17807 A11 2.01955 0.00000 0.00005 -0.00004 0.00002 2.01956 A12 2.08537 0.00001 0.00001 0.00004 0.00005 2.08542 D1 3.08929 0.00000 -0.00009 0.00018 0.00009 3.08938 D2 -0.03385 0.00001 0.00004 0.00019 0.00023 -0.03362 D3 -0.03558 0.00000 -0.00003 -0.00015 -0.00018 -0.03576 D4 3.12446 0.00000 0.00009 -0.00013 -0.00003 3.12442 D5 -0.66561 0.00000 -0.00046 0.00002 -0.00044 -0.66605 D6 2.49406 0.00000 -0.00039 -0.00015 -0.00054 2.49352 D7 2.49381 0.00000 -0.00033 0.00003 -0.00030 2.49351 D8 -0.62971 0.00000 -0.00027 -0.00013 -0.00040 -0.63011 D9 -0.03354 0.00000 -0.00008 -0.00010 -0.00018 -0.03372 D10 3.08934 0.00000 -0.00014 0.00007 -0.00007 3.08927 D11 3.12477 -0.00001 -0.00001 -0.00036 -0.00037 3.12440 D12 -0.03554 -0.00001 -0.00007 -0.00019 -0.00026 -0.03580 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.200152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3194 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4769 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0735 -DE/DX = 0.0 ! ! R7 R(6,8) 1.073 -DE/DX = 0.0 ! ! R8 R(6,9) 1.3193 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6134 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8118 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.5683 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.4836 -DE/DX = 0.0 ! ! A5 A(1,4,9) 124.7988 -DE/DX = 0.0 ! ! A6 A(5,4,9) 115.7098 -DE/DX = 0.0 ! ! A7 A(7,6,8) 116.6124 -DE/DX = 0.0 ! ! A8 A(7,6,9) 121.8135 -DE/DX = 0.0 ! ! A9 A(8,6,9) 121.5676 -DE/DX = 0.0 ! ! A10 A(4,9,6) 124.7978 -DE/DX = 0.0 ! ! A11 A(4,9,10) 115.7114 -DE/DX = 0.0 ! ! A12 A(6,9,10) 119.4828 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.0035 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) -1.9394 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -2.0388 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) 179.0183 -DE/DX = 0.0 ! ! D5 D(1,4,9,6) -38.1367 -DE/DX = 0.0 ! ! D6 D(1,4,9,10) 142.8989 -DE/DX = 0.0 ! ! D7 D(5,4,9,6) 142.8846 -DE/DX = 0.0 ! ! D8 D(5,4,9,10) -36.0798 -DE/DX = 0.0 ! ! D9 D(7,6,9,4) -1.9218 -DE/DX = 0.0 ! ! D10 D(7,6,9,10) 177.0063 -DE/DX = 0.0 ! ! D11 D(8,6,9,4) 179.0359 -DE/DX = 0.0 ! ! D12 D(8,6,9,10) -2.036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.898879 1.208411 -0.136987 2 1 0 -5.572925 0.271145 -0.546390 3 1 0 -6.949588 1.309398 0.055573 4 6 0 -5.055163 2.194438 0.100946 5 1 0 -5.429092 3.134770 0.466329 6 6 0 -2.847468 1.066783 0.121898 7 1 0 -3.258963 0.164278 0.532378 8 1 0 -1.791890 1.069687 -0.070476 9 6 0 -3.596075 2.126466 -0.117521 10 1 0 -3.136494 3.027604 -0.484015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073464 0.000000 3 H 1.072972 1.826343 0.000000 4 C 1.319362 2.094320 2.091459 0.000000 5 H 2.072571 3.040828 2.410937 1.075896 0.000000 6 C 3.065647 2.916808 4.109824 2.479106 3.325656 7 H 2.916748 2.555304 3.893501 2.744817 3.679354 8 H 4.109869 3.893635 5.164804 3.455923 4.216867 9 C 2.479134 2.744827 3.455953 1.476918 2.171982 10 H 3.325757 3.679423 4.216998 2.172012 2.484077 6 7 8 9 10 6 C 0.000000 7 H 1.073470 0.000000 8 H 1.072968 1.826336 0.000000 9 C 1.319342 2.094324 2.091430 0.000000 10 H 2.072555 3.040837 2.410895 1.075910 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530045 -0.481355 0.092509 2 1 0 1.170952 -1.402200 0.511343 3 1 0 2.579350 -0.429377 -0.125492 4 6 0 0.727471 0.542603 -0.126813 5 1 0 1.135678 1.464314 -0.502801 6 6 0 -1.530013 -0.481387 -0.092528 7 1 0 -1.170853 -1.402302 -0.511168 8 1 0 -2.579365 -0.429362 0.125216 9 6 0 -0.727497 0.542574 0.126866 10 1 0 -1.135801 1.464324 0.502694 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0404505 5.6581598 4.6391796 ********************************************************************** 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 -- -11.17752 -11.17718 -11.16476 -11.16475 -1.09226 Alpha occ. eigenvalues -- -0.99939 -0.83682 -0.72884 -0.67339 -0.61043 Alpha occ. eigenvalues -- -0.59695 -0.52533 -0.48615 -0.42508 -0.33417 Alpha virt. eigenvalues -- 0.13835 0.24790 0.28830 0.30831 0.32973 Alpha virt. eigenvalues -- 0.35293 0.37529 0.40651 0.53428 0.56685 Alpha virt. eigenvalues -- 0.63083 0.85970 0.91166 0.96350 0.96962 Alpha virt. eigenvalues -- 1.03345 1.09703 1.10496 1.12014 1.12962 Alpha virt. eigenvalues -- 1.13608 1.30476 1.32842 1.36679 1.40203 Alpha virt. eigenvalues -- 1.40507 1.44327 1.61965 1.63303 1.72000 Alpha virt. eigenvalues -- 1.78408 2.03592 2.08956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197833 0.398362 0.393834 0.543496 -0.038853 0.000877 2 H 0.398362 0.456163 -0.020513 -0.053911 0.002201 0.001897 3 H 0.393834 -0.020513 0.462381 -0.050905 -0.001960 -0.000018 4 C 0.543496 -0.053911 -0.050905 5.221643 0.397576 -0.090963 5 H -0.038853 0.002201 -0.001960 0.397576 0.446364 0.001652 6 C 0.000877 0.001897 -0.000018 -0.090963 0.001652 5.197834 7 H 0.001897 0.001200 -0.000023 -0.001262 0.000094 0.398361 8 H -0.000018 -0.000023 0.000001 0.002750 -0.000040 0.393835 9 C -0.090959 -0.001262 0.002749 0.322493 -0.037921 0.543492 10 H 0.001652 0.000094 -0.000040 -0.037916 0.000050 -0.038857 7 8 9 10 1 C 0.001897 -0.000018 -0.090959 0.001652 2 H 0.001200 -0.000023 -0.001262 0.000094 3 H -0.000023 0.000001 0.002749 -0.000040 4 C -0.001262 0.002750 0.322493 -0.037916 5 H 0.000094 -0.000040 -0.037921 0.000050 6 C 0.398361 0.393835 0.543492 -0.038857 7 H 0.456160 -0.020514 -0.053908 0.002201 8 H -0.020514 0.462385 -0.050909 -0.001961 9 C -0.053908 -0.050909 5.221659 0.397577 10 H 0.002201 -0.001961 0.397577 0.446366 Mulliken charges: 1 1 C -0.408122 2 H 0.215793 3 H 0.214494 4 C -0.253001 5 H 0.230836 6 C -0.408111 7 H 0.215794 8 H 0.214494 9 C -0.253011 10 H 0.230833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022165 4 C -0.022165 6 C 0.022177 9 C -0.022178 Electronic spatial extent (au): = 303.2175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0661 Z= -0.0002 Tot= 0.0661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2696 YY= -23.1851 ZZ= -28.3801 XY= -0.0003 XZ= -0.8898 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6753 YY= 1.7598 ZZ= -3.4352 XY= -0.0003 XZ= -0.8898 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.6115 ZZZ= -0.0002 XYY= -0.0003 XXY= -1.1857 XXZ= -0.0017 XZZ= 0.0005 YZZ= 0.0126 YYZ= -0.0001 XYZ= -2.4109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.5225 YYYY= -86.5284 ZZZZ= -36.3305 XXXY= -0.0017 XXXZ= -6.9482 YYYX= -0.0003 YYYZ= -0.0008 ZZZX= -0.7530 ZZZY= -0.0006 XXYY= -61.4046 XXZZ= -58.9842 YYZZ= -21.0255 XXYZ= 0.0000 YYXZ= -0.5816 ZZXY= -0.0003 N-N= 1.056338290083D+02 E-N=-5.691271532935D+02 KE= 1.537352944038D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C4H6|CYK13|13-Oct-2015|0 ||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||3-1 butadi ene||0,1|C,-5.8988785675,1.2084114697,-0.1369871433|H,-5.572924989,0.2 711453816,-0.5463900947|H,-6.9495879972,1.3093976853,0.0555733347|C,-5 .0551633691,2.1944379819,0.1009458377|H,-5.4290915368,3.1347704374,0.4 663287303|C,-2.8474675262,1.0667830867,0.1218977025|H,-3.2589631925,0. 1642777581,0.5323778045|H,-1.7918898431,1.0696870556,-0.0704756639|C,- 3.5960753763,2.1264658685,-0.1175207728|H,-3.1364943223,3.0276042251,- 0.4840149551||Version=EM64W-G09RevD.01|State=1-A|HF=-154.0551403|RMSD= 3.816e-009|RMSF=1.085e-005|Dipole=0.0012392,0.0259772,0.0000505|Quadru pole=1.2753303,1.308348,-2.5836783,0.0013299,-0.5685152,0.0239429|PG=C 01 [X(C4H6)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 15:23:04 2015.