Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12848. 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 23-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 diene 631g.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.1209 -1.41899 -0.04878 C 1.27119 -0.72794 -0.08048 C 1.2712 0.7279 0.0804 C 0.12092 1.41899 0.04891 H 0.08749 -2.49968 -0.1595 H 2.23552 -1.20824 -0.22655 H 2.23556 1.20816 0.22644 H 0.08752 2.49963 0.16006 C -1.20206 0.74781 -0.18491 H -1.46133 0.86563 -1.2599 H -2.00171 1.26639 0.37873 C -1.20211 -0.74777 0.18487 H -2.00165 -1.26631 -0.37905 H -1.4617 -0.86565 1.25971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 estimate D2E/DX2 ! ! R2 R(1,5) 1.0869 estimate D2E/DX2 ! ! R3 R(1,12) 1.5018 estimate D2E/DX2 ! ! R4 R(2,3) 1.4647 estimate D2E/DX2 ! ! R5 R(2,6) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.3423 estimate D2E/DX2 ! ! R7 R(3,7) 1.0872 estimate D2E/DX2 ! ! R8 R(4,8) 1.0868 estimate D2E/DX2 ! ! R9 R(4,9) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.1121 estimate D2E/DX2 ! ! R11 R(9,11) 1.1073 estimate D2E/DX2 ! ! R12 R(9,12) 1.5406 estimate D2E/DX2 ! ! R13 R(12,13) 1.1073 estimate D2E/DX2 ! ! R14 R(12,14) 1.112 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.4013 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.9048 estimate D2E/DX2 ! ! A3 A(5,1,12) 115.6685 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.606 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.4018 estimate D2E/DX2 ! ! A6 A(3,2,6) 116.992 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6079 estimate D2E/DX2 ! ! A8 A(2,3,7) 116.9903 estimate D2E/DX2 ! ! A9 A(4,3,7) 122.4016 estimate D2E/DX2 ! ! A10 A(3,4,8) 122.4019 estimate D2E/DX2 ! ! A11 A(3,4,9) 121.9018 estimate D2E/DX2 ! ! A12 A(8,4,9) 115.6712 estimate D2E/DX2 ! ! A13 A(4,9,10) 107.9709 estimate D2E/DX2 ! ! A14 A(4,9,11) 110.3427 estimate D2E/DX2 ! ! A15 A(4,9,12) 113.3603 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9062 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5635 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4173 estimate D2E/DX2 ! ! A19 A(1,12,9) 113.3595 estimate D2E/DX2 ! ! A20 A(1,12,13) 110.3384 estimate D2E/DX2 ! ! A21 A(1,12,14) 107.9778 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.4137 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.5668 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.905 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.6561 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.4921 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.5651 estimate D2E/DX2 ! ! D4 D(12,1,2,6) 178.5831 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 23.4397 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 146.5484 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -98.1397 estimate D2E/DX2 ! ! D8 D(5,1,12,9) -158.3486 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -35.2398 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 80.0721 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -10.6589 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 169.192 estimate D2E/DX2 ! ! D13 D(6,2,3,4) 169.2007 estimate D2E/DX2 ! ! D14 D(6,2,3,7) -10.9484 estimate D2E/DX2 ! ! D15 D(2,3,4,8) -179.6825 estimate D2E/DX2 ! ! D16 D(2,3,4,9) -1.5836 estimate D2E/DX2 ! ! D17 D(7,3,4,8) 0.4748 estimate D2E/DX2 ! ! D18 D(7,3,4,9) 178.5738 estimate D2E/DX2 ! ! D19 D(3,4,9,10) -98.1132 estimate D2E/DX2 ! ! D20 D(3,4,9,11) 146.575 estimate D2E/DX2 ! ! D21 D(3,4,9,12) 23.4578 estimate D2E/DX2 ! ! D22 D(8,4,9,10) 80.106 estimate D2E/DX2 ! ! D23 D(8,4,9,11) -35.2058 estimate D2E/DX2 ! ! D24 D(8,4,9,12) -158.3231 estimate D2E/DX2 ! ! D25 D(4,9,12,1) -32.6899 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -156.3063 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 87.9953 estimate D2E/DX2 ! ! D28 D(10,9,12,1) 87.9847 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -35.6318 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -151.3302 estimate D2E/DX2 ! ! D31 D(11,9,12,1) -156.3153 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 80.0683 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -35.6301 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120901 -1.418985 -0.048783 2 6 0 1.271189 -0.727936 -0.080479 3 6 0 1.271203 0.727902 0.080400 4 6 0 0.120924 1.418993 0.048914 5 1 0 0.087491 -2.499682 -0.159503 6 1 0 2.235516 -1.208241 -0.226547 7 1 0 2.235557 1.208163 0.226440 8 1 0 0.087521 2.499625 0.160059 9 6 0 -1.202057 0.747812 -0.184905 10 1 0 -1.461332 0.865632 -1.259901 11 1 0 -2.001715 1.266385 0.378730 12 6 0 -1.202108 -0.747772 0.184865 13 1 0 -2.001652 -1.266309 -0.379053 14 1 0 -1.461700 -0.865650 1.259706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342280 0.000000 3 C 2.439059 1.464700 0.000000 4 C 2.839659 2.439089 1.342289 0.000000 5 H 1.086868 2.132245 3.446161 3.924356 0.000000 6 H 2.132513 1.087178 2.184666 3.383746 2.507255 7 H 3.383700 2.184647 1.087178 2.132519 4.302471 8 H 3.924313 3.446169 2.132241 1.086846 5.009510 9 C 2.542392 2.881958 2.487529 1.501810 3.494252 10 H 3.031459 3.375969 3.046658 2.126673 3.864591 11 H 3.449562 3.860063 3.330309 2.153524 4.340246 12 C 1.501823 2.487569 2.881977 2.542394 2.202463 13 H 2.153513 3.330237 3.859994 3.449541 2.435966 14 H 2.126723 3.046924 3.376230 3.031552 2.661617 6 7 8 9 10 6 H 0.000000 7 H 2.458497 0.000000 8 H 4.302513 2.507257 0.000000 9 C 3.955349 3.492609 2.202467 0.000000 10 H 4.362964 3.999191 2.661797 1.112080 0.000000 11 H 4.944114 4.240408 2.435899 1.107274 1.771363 12 C 3.492642 3.955370 3.494187 1.540617 2.181197 13 H 4.240309 4.944044 4.340224 2.175713 2.369179 14 H 3.999465 4.363261 3.864503 2.181187 3.057083 11 12 13 14 11 H 0.000000 12 C 2.175726 0.000000 13 H 2.643629 1.107319 0.000000 14 H 2.369242 1.112010 1.771329 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.120900 1.418985 0.048783 2 6 0 1.271188 0.727937 0.080479 3 6 0 1.271204 -0.727901 -0.080400 4 6 0 0.120925 -1.418993 -0.048914 5 1 0 0.087488 2.499682 0.159503 6 1 0 2.235515 1.208243 0.226547 7 1 0 2.235558 -1.208161 -0.226440 8 1 0 0.087524 -2.499625 -0.160059 9 6 0 -1.202056 -0.747813 0.184905 10 1 0 -1.461331 -0.865633 1.259901 11 1 0 -2.001714 -1.266387 -0.378730 12 6 0 -1.202109 0.747771 -0.184865 13 1 0 -2.001653 1.266307 0.379053 14 1 0 -1.461701 0.865649 -1.259706 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833868 5.0089030 2.6464922 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3765290794 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.19D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.429429699 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18684 -10.18664 -10.18109 -10.18108 -10.17852 Alpha occ. eigenvalues -- -10.17820 -0.83061 -0.73578 -0.73550 -0.61206 Alpha occ. eigenvalues -- -0.58414 -0.49927 -0.47747 -0.44008 -0.41909 Alpha occ. eigenvalues -- -0.40793 -0.38344 -0.36298 -0.32876 -0.31132 Alpha occ. eigenvalues -- -0.30105 -0.20368 Alpha virt. eigenvalues -- -0.01813 0.08763 0.09715 0.13403 0.13673 Alpha virt. eigenvalues -- 0.14998 0.16825 0.17456 0.19443 0.21569 Alpha virt. eigenvalues -- 0.23569 0.26157 0.26564 0.34496 0.42244 Alpha virt. eigenvalues -- 0.48019 0.49817 0.52715 0.54622 0.58279 Alpha virt. eigenvalues -- 0.58414 0.60333 0.60916 0.63563 0.64520 Alpha virt. eigenvalues -- 0.64563 0.65795 0.71074 0.72489 0.76088 Alpha virt. eigenvalues -- 0.81727 0.83139 0.83847 0.85364 0.85627 Alpha virt. eigenvalues -- 0.89059 0.89296 0.92080 0.92373 0.96388 Alpha virt. eigenvalues -- 1.01319 1.05671 1.06282 1.16461 1.23006 Alpha virt. eigenvalues -- 1.32078 1.33086 1.35713 1.40051 1.42432 Alpha virt. eigenvalues -- 1.51566 1.51767 1.69363 1.70030 1.76024 Alpha virt. eigenvalues -- 1.81993 1.82924 1.84981 1.86509 1.89484 Alpha virt. eigenvalues -- 1.90801 1.94811 1.99752 2.03438 2.03665 Alpha virt. eigenvalues -- 2.07050 2.12495 2.16718 2.17365 2.24265 Alpha virt. eigenvalues -- 2.30656 2.32138 2.34195 2.38924 2.40321 Alpha virt. eigenvalues -- 2.44494 2.45796 2.47208 2.48168 2.51559 Alpha virt. eigenvalues -- 2.51766 2.55679 2.60139 2.63327 2.67232 Alpha virt. eigenvalues -- 2.67656 2.71655 2.79380 2.81161 2.87733 Alpha virt. eigenvalues -- 2.89321 3.01412 3.04341 3.22576 3.25267 Alpha virt. eigenvalues -- 3.27052 3.27829 3.31344 3.43615 3.44090 Alpha virt. eigenvalues -- 3.52961 3.78538 4.14869 4.22848 4.31047 Alpha virt. eigenvalues -- 4.50183 4.53545 4.77633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889110 0.662800 -0.036859 -0.038106 0.370922 -0.047850 2 C 0.662800 4.783321 0.430866 -0.036864 -0.033482 0.371918 3 C -0.036859 0.430866 4.783349 0.662790 0.005148 -0.047554 4 C -0.038106 -0.036864 0.662790 4.889119 0.000292 0.006207 5 H 0.370922 -0.033482 0.005148 0.000292 0.636378 -0.008101 6 H -0.047850 0.371918 -0.047554 0.006207 -0.008101 0.647542 7 H 0.006207 -0.047554 0.371916 -0.047848 -0.000175 -0.006347 8 H 0.000292 0.005148 -0.033483 0.370927 0.000012 -0.000175 9 C -0.029865 -0.027424 -0.036235 0.373218 0.004249 -0.000048 10 H 0.001300 0.003078 -0.006016 -0.042298 -0.000041 0.000013 11 H 0.003590 0.000812 0.002590 -0.030253 -0.000160 0.000009 12 C 0.373212 -0.036236 -0.027431 -0.029864 -0.053687 0.006192 13 H -0.030256 0.002587 0.000812 0.003590 -0.005018 -0.000150 14 H -0.042286 -0.006006 0.003076 0.001300 0.002091 -0.000179 7 8 9 10 11 12 1 C 0.006207 0.000292 -0.029865 0.001300 0.003590 0.373212 2 C -0.047554 0.005148 -0.027424 0.003078 0.000812 -0.036236 3 C 0.371916 -0.033483 -0.036235 -0.006016 0.002590 -0.027431 4 C -0.047848 0.370927 0.373218 -0.042298 -0.030253 -0.029864 5 H -0.000175 0.000012 0.004249 -0.000041 -0.000160 -0.053687 6 H -0.006347 -0.000175 -0.000048 0.000013 0.000009 0.006192 7 H 0.647543 -0.008101 0.006192 -0.000179 -0.000150 -0.000047 8 H -0.008101 0.636371 -0.053687 0.002094 -0.005021 0.004249 9 C 0.006192 -0.053687 4.938218 0.369707 0.373143 0.364098 10 H -0.000179 0.002094 0.369707 0.639843 -0.037943 -0.035478 11 H -0.000150 -0.005021 0.373143 -0.037943 0.635162 -0.032333 12 C -0.000047 0.004249 0.364098 -0.035478 -0.032333 4.938233 13 H 0.000009 -0.000160 -0.032335 -0.010167 0.001408 0.373144 14 H 0.000013 -0.000041 -0.035474 0.006561 -0.010163 0.369700 13 14 1 C -0.030256 -0.042286 2 C 0.002587 -0.006006 3 C 0.000812 0.003076 4 C 0.003590 0.001300 5 H -0.005018 0.002091 6 H -0.000150 -0.000179 7 H 0.000009 0.000013 8 H -0.000160 -0.000041 9 C -0.032335 -0.035474 10 H -0.010167 0.006561 11 H 0.001408 -0.010163 12 C 0.373144 0.369700 13 H 0.635169 -0.037947 14 H -0.037947 0.639823 Mulliken charges: 1 1 C -0.082210 2 C -0.072963 3 C -0.072971 4 C -0.082211 5 H 0.081570 6 H 0.078521 7 H 0.078521 8 H 0.081572 9 C -0.213757 10 H 0.109526 11 H 0.099309 12 C -0.213752 13 H 0.099314 14 H 0.109531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000639 2 C 0.005558 3 C 0.005550 4 C -0.000639 9 C -0.004923 12 C -0.004907 Electronic spatial extent (au): = 510.9130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4430 Y= 0.0001 Z= -0.0001 Tot= 0.4430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1936 YY= -34.8020 ZZ= -38.5140 XY= 0.0001 XZ= 0.0003 YZ= 0.3865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6429 YY= 1.0346 ZZ= -2.6775 XY= 0.0001 XZ= 0.0003 YZ= 0.3865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4599 YYY= 0.0003 ZZZ= 0.0001 XYY= -0.7263 XXY= 0.0003 XXZ= -0.0001 XZZ= -2.9456 YZZ= -0.0002 YYZ= -0.0021 XYZ= 0.4235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.3433 YYYY= -299.2673 ZZZZ= -58.2855 XXXY= 0.0009 XXXZ= 0.0020 YYYX= 0.0009 YYYZ= 3.7305 ZZZX= 0.0004 ZZZY= -1.6321 XXYY= -104.1783 XXZZ= -65.2076 YYZZ= -66.7336 XXYZ= 2.9161 YYXZ= 0.0002 ZZXY= -0.0005 N-N= 2.183765290794D+02 E-N=-9.765679763925D+02 KE= 2.310801621596D+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 0.001422961 -0.004855759 -0.003786860 2 6 -0.000956877 -0.000091331 -0.001572401 3 6 -0.000956141 0.000101522 0.001569882 4 6 0.001438339 0.004832353 0.003799263 5 1 0.004446209 -0.000870663 0.000374408 6 1 -0.001764059 -0.003136290 0.000479445 7 1 -0.001764685 0.003137062 -0.000474073 8 1 0.004446751 0.000885163 -0.000384379 9 6 -0.008635928 0.000098986 -0.004622064 10 1 0.000641447 -0.000041143 0.005550646 11 1 0.004834703 -0.002493262 -0.004871036 12 6 -0.008644275 -0.000105496 0.004562322 13 1 0.004849852 0.002502902 0.004886607 14 1 0.000641704 0.000035956 -0.005511760 ------------------------------------------------------------------- Cartesian Forces: Max 0.008644275 RMS 0.003501066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007162467 RMS 0.002457405 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05796 0.09483 0.09545 0.09665 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21052 Eigenvalues --- 0.21195 0.21999 0.27766 0.31021 0.31650 Eigenvalues --- 0.32381 0.32388 0.32886 0.32890 0.35141 Eigenvalues --- 0.35141 0.35177 0.35180 0.35488 0.53758 Eigenvalues --- 0.55624 RFO step: Lambda=-2.22884957D-03 EMin= 5.33864091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02482584 RMS(Int)= 0.00052116 Iteration 2 RMS(Cart)= 0.00053662 RMS(Int)= 0.00025519 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53654 -0.00213 0.00000 -0.00336 -0.00330 2.53324 R2 2.05388 0.00069 0.00000 0.00195 0.00195 2.05583 R3 2.83803 0.00557 0.00000 0.01649 0.01648 2.85452 R4 2.76788 0.00382 0.00000 0.01167 0.01175 2.77963 R5 2.05447 -0.00024 0.00000 -0.00069 -0.00069 2.05378 R6 2.53656 -0.00214 0.00000 -0.00338 -0.00332 2.53324 R7 2.05447 -0.00024 0.00000 -0.00069 -0.00069 2.05378 R8 2.05384 0.00070 0.00000 0.00199 0.00199 2.05583 R9 2.83801 0.00558 0.00000 0.01652 0.01652 2.85453 R10 2.10153 -0.00552 0.00000 -0.01693 -0.01693 2.08460 R11 2.09244 -0.00714 0.00000 -0.02156 -0.02156 2.07089 R12 2.91134 0.00308 0.00000 0.00949 0.00931 2.92066 R13 2.09253 -0.00716 0.00000 -0.02163 -0.02163 2.07090 R14 2.10139 -0.00548 0.00000 -0.01681 -0.01681 2.08459 A1 2.13631 -0.00352 0.00000 -0.02118 -0.02133 2.11497 A2 2.12764 -0.00201 0.00000 -0.01455 -0.01482 2.11282 A3 2.01880 0.00551 0.00000 0.03465 0.03442 2.05322 A4 2.10497 0.00169 0.00000 0.00543 0.00532 2.11029 A5 2.13631 -0.00451 0.00000 -0.02524 -0.02537 2.11094 A6 2.04190 0.00281 0.00000 0.01987 0.01973 2.06163 A7 2.10501 0.00169 0.00000 0.00541 0.00529 2.11029 A8 2.04187 0.00282 0.00000 0.01990 0.01976 2.06162 A9 2.13631 -0.00450 0.00000 -0.02523 -0.02536 2.11095 A10 2.13632 -0.00352 0.00000 -0.02119 -0.02134 2.11497 A11 2.12759 -0.00201 0.00000 -0.01453 -0.01480 2.11279 A12 2.01884 0.00551 0.00000 0.03464 0.03441 2.05325 A13 1.88445 0.00047 0.00000 0.00616 0.00651 1.89095 A14 1.92584 -0.00075 0.00000 -0.00321 -0.00320 1.92264 A15 1.97851 0.00005 0.00000 -0.00594 -0.00645 1.97206 A16 1.84841 -0.00074 0.00000 -0.01016 -0.01024 1.83817 A17 1.91224 0.00019 0.00000 0.00636 0.00634 1.91858 A18 1.90969 0.00072 0.00000 0.00652 0.00682 1.91651 A19 1.97850 0.00005 0.00000 -0.00594 -0.00645 1.97205 A20 1.92577 -0.00074 0.00000 -0.00318 -0.00318 1.92259 A21 1.88457 0.00047 0.00000 0.00609 0.00643 1.89100 A22 1.90963 0.00072 0.00000 0.00654 0.00684 1.91647 A23 1.91230 0.00020 0.00000 0.00637 0.00635 1.91865 A24 1.84839 -0.00074 0.00000 -0.01015 -0.01022 1.83817 D1 -3.13559 0.00078 0.00000 0.04139 0.04064 -3.09495 D2 0.00859 0.00008 0.00000 0.01042 0.01015 0.01874 D3 -0.02732 0.00014 0.00000 0.00132 0.00143 -0.02588 D4 3.11686 -0.00056 0.00000 -0.02966 -0.02905 3.08781 D5 0.40910 0.00054 0.00000 0.03889 0.03883 0.44793 D6 2.55775 0.00095 0.00000 0.04073 0.04071 2.59847 D7 -1.71286 -0.00007 0.00000 0.03036 0.03043 -1.68243 D8 -2.76370 -0.00021 0.00000 0.00041 0.00000 -2.76370 D9 -0.61505 0.00020 0.00000 0.00225 0.00189 -0.61316 D10 1.39752 -0.00082 0.00000 -0.00812 -0.00839 1.38913 D11 -0.18603 -0.00064 0.00000 -0.02427 -0.02454 -0.21057 D12 2.95296 0.00002 0.00000 0.00505 0.00508 2.95804 D13 2.95311 0.00002 0.00000 0.00501 0.00504 2.95814 D14 -0.19109 0.00067 0.00000 0.03433 0.03466 -0.15643 D15 -3.13605 0.00079 0.00000 0.04163 0.04088 -3.09518 D16 -0.02764 0.00015 0.00000 0.00147 0.00159 -0.02605 D17 0.00829 0.00008 0.00000 0.01061 0.01035 0.01863 D18 3.11670 -0.00056 0.00000 -0.02955 -0.02894 3.08776 D19 -1.71240 -0.00007 0.00000 0.03017 0.03025 -1.68215 D20 2.55822 0.00094 0.00000 0.04054 0.04052 2.59874 D21 0.40942 0.00054 0.00000 0.03874 0.03868 0.44810 D22 1.39811 -0.00082 0.00000 -0.00838 -0.00866 1.38946 D23 -0.61446 0.00019 0.00000 0.00198 0.00162 -0.61284 D24 -2.76326 -0.00022 0.00000 0.00018 -0.00022 -2.76348 D25 -0.57055 -0.00119 0.00000 -0.05905 -0.05933 -0.62988 D26 -2.72806 -0.00079 0.00000 -0.05562 -0.05575 -2.78381 D27 1.53581 -0.00042 0.00000 -0.05070 -0.05092 1.48489 D28 1.53562 -0.00041 0.00000 -0.05061 -0.05083 1.48479 D29 -0.62189 -0.00002 0.00000 -0.04718 -0.04724 -0.66914 D30 -2.64121 0.00035 0.00000 -0.04226 -0.04242 -2.68363 D31 -2.72822 -0.00079 0.00000 -0.05557 -0.05570 -2.78391 D32 1.39746 -0.00040 0.00000 -0.05214 -0.05211 1.34535 D33 -0.62186 -0.00002 0.00000 -0.04722 -0.04728 -0.66915 Item Value Threshold Converged? Maximum Force 0.007162 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.090071 0.001800 NO RMS Displacement 0.024952 0.001200 NO Predicted change in Energy=-1.166833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116569 -1.427447 -0.071015 2 6 0 1.260345 -0.728841 -0.098555 3 6 0 1.260369 0.728809 0.098551 4 6 0 0.116612 1.427448 0.071086 5 1 0 0.115527 -2.510525 -0.173329 6 1 0 2.215913 -1.226485 -0.241398 7 1 0 2.215954 1.226410 0.241436 8 1 0 0.115591 2.510505 0.173605 9 6 0 -1.205553 0.747523 -0.196013 10 1 0 -1.440847 0.855047 -1.268371 11 1 0 -2.012034 1.269660 0.331134 12 6 0 -1.205604 -0.747493 0.195951 13 1 0 -2.011995 -1.269583 -0.331389 14 1 0 -1.441107 -0.855090 1.268250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340535 0.000000 3 C 2.446727 1.470916 0.000000 4 C 2.858429 2.446730 1.340533 0.000000 5 H 1.087900 2.119103 3.446428 3.945551 0.000000 6 H 2.115813 1.086813 2.202681 3.398245 2.462725 7 H 3.398235 2.202678 1.086815 2.115815 4.306798 8 H 3.945542 3.446432 2.119101 1.087899 5.033001 9 C 2.548358 2.875727 2.483524 1.510550 3.515771 10 H 3.011475 3.342695 3.030013 2.132479 3.866328 11 H 3.459344 3.858381 3.324941 2.150269 4.367012 12 C 1.510546 2.483543 2.875756 2.548374 2.233839 13 H 2.150233 3.324880 3.858340 3.459325 2.468050 14 H 2.132505 3.030171 3.342888 3.011589 2.691045 6 7 8 9 10 6 H 0.000000 7 H 2.499964 0.000000 8 H 4.306817 2.462727 0.000000 9 C 3.950342 3.482442 2.233863 0.000000 10 H 4.331205 3.973615 2.691159 1.103121 0.000000 11 H 4.943083 4.229160 2.468056 1.095866 1.748306 12 C 3.482454 3.950369 3.515765 1.545544 2.183508 13 H 4.229086 4.943042 4.367002 2.176555 2.391275 14 H 3.973760 4.331407 3.866366 2.183556 3.059250 11 12 13 14 11 H 0.000000 12 C 2.176582 0.000000 13 H 2.624251 1.095871 0.000000 14 H 2.391381 1.103116 1.748303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.120246 1.428046 0.058858 2 6 0 1.264296 0.730151 0.092365 3 6 0 1.264898 -0.729125 -0.092320 4 6 0 0.121416 -1.427955 -0.058926 5 1 0 0.118775 2.511956 0.151944 6 1 0 2.219665 1.229369 0.230982 7 1 0 2.220682 -1.227548 -0.230946 8 1 0 0.120823 -2.511846 -0.152218 9 6 0 -1.201023 -0.746301 0.202351 10 1 0 -1.436296 -0.844781 1.275582 11 1 0 -2.007287 -1.273226 -0.320344 12 6 0 -1.201654 0.745322 -0.202330 13 1 0 -2.008261 1.271567 0.320531 14 1 0 -1.437178 0.843691 -1.275511 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0317540 5.0301418 2.6447742 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1931149521 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.25D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 diene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001356 0.000004 -0.000197 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430656891 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0101 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 -0.001793289 -0.001002494 -0.000064586 2 6 0.001349457 0.002769152 0.001173525 3 6 0.001351929 -0.002768512 -0.001172650 4 6 -0.001794787 0.000999298 0.000069145 5 1 0.000986683 0.000361538 -0.000531181 6 1 -0.000189822 -0.000542882 -0.000200625 7 1 -0.000190518 0.000542512 0.000201721 8 1 0.000985740 -0.000360687 0.000526244 9 6 -0.000750027 -0.000956337 -0.000508879 10 1 0.000750343 -0.000536910 0.000230736 11 1 -0.000352532 -0.000380339 -0.000020997 12 6 -0.000752549 0.000956069 0.000500037 13 1 -0.000352589 0.000381010 0.000024464 14 1 0.000751961 0.000538582 -0.000226954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769152 RMS 0.000969886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024129 RMS 0.000507307 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-03 DEPred=-1.17D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5707D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.01271 0.01478 0.01641 0.01993 Eigenvalues --- 0.02068 0.02348 0.03712 0.03915 0.05400 Eigenvalues --- 0.05887 0.09473 0.09523 0.09765 0.12184 Eigenvalues --- 0.13895 0.15958 0.15996 0.15997 0.20854 Eigenvalues --- 0.21236 0.21999 0.28100 0.30878 0.31012 Eigenvalues --- 0.32256 0.32385 0.32888 0.33105 0.35141 Eigenvalues --- 0.35142 0.35178 0.35191 0.37298 0.53755 Eigenvalues --- 0.56420 RFO step: Lambda=-2.37518261D-04 EMin= 5.07152566D-03 Quartic linear search produced a step of 0.11147. Iteration 1 RMS(Cart)= 0.02032148 RMS(Int)= 0.00023604 Iteration 2 RMS(Cart)= 0.00026357 RMS(Int)= 0.00007539 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53324 0.00112 -0.00037 0.00254 0.00221 2.53546 R2 2.05583 -0.00031 0.00022 -0.00102 -0.00081 2.05503 R3 2.85452 0.00052 0.00184 0.00101 0.00283 2.85735 R4 2.77963 -0.00202 0.00131 -0.00562 -0.00424 2.77538 R5 2.05378 0.00011 -0.00008 0.00036 0.00028 2.05406 R6 2.53324 0.00112 -0.00037 0.00254 0.00221 2.53545 R7 2.05378 0.00011 -0.00008 0.00035 0.00028 2.05406 R8 2.05583 -0.00031 0.00022 -0.00102 -0.00080 2.05503 R9 2.85453 0.00052 0.00184 0.00101 0.00282 2.85735 R10 2.08460 -0.00044 -0.00189 -0.00111 -0.00300 2.08160 R11 2.07089 0.00007 -0.00240 0.00072 -0.00169 2.06920 R12 2.92066 -0.00144 0.00104 -0.00684 -0.00589 2.91477 R13 2.07090 0.00007 -0.00241 0.00071 -0.00170 2.06920 R14 2.08459 -0.00043 -0.00187 -0.00110 -0.00298 2.08161 A1 2.11497 -0.00114 -0.00238 -0.00583 -0.00816 2.10681 A2 2.11282 0.00011 -0.00165 -0.00201 -0.00382 2.10900 A3 2.05322 0.00103 0.00384 0.00781 0.01168 2.06489 A4 2.11029 -0.00007 0.00059 -0.00139 -0.00086 2.10942 A5 2.11094 -0.00056 -0.00283 -0.00280 -0.00563 2.10531 A6 2.06163 0.00064 0.00220 0.00442 0.00662 2.06825 A7 2.11029 -0.00008 0.00059 -0.00140 -0.00087 2.10942 A8 2.06162 0.00064 0.00220 0.00442 0.00663 2.06825 A9 2.11095 -0.00056 -0.00283 -0.00280 -0.00563 2.10532 A10 2.11497 -0.00113 -0.00238 -0.00582 -0.00816 2.10682 A11 2.11279 0.00011 -0.00165 -0.00199 -0.00380 2.10898 A12 2.05325 0.00103 0.00384 0.00779 0.01165 2.06491 A13 1.89095 0.00001 0.00073 -0.00141 -0.00061 1.89035 A14 1.92264 0.00033 -0.00036 0.00655 0.00627 1.92891 A15 1.97206 -0.00008 -0.00072 -0.00596 -0.00698 1.96509 A16 1.83817 0.00026 -0.00114 0.00557 0.00438 1.84255 A17 1.91858 -0.00009 0.00071 -0.00200 -0.00127 1.91731 A18 1.91651 -0.00040 0.00076 -0.00193 -0.00104 1.91547 A19 1.97205 -0.00008 -0.00072 -0.00595 -0.00697 1.96508 A20 1.92259 0.00034 -0.00035 0.00658 0.00630 1.92889 A21 1.89100 0.00001 0.00072 -0.00144 -0.00064 1.89035 A22 1.91647 -0.00040 0.00076 -0.00191 -0.00102 1.91545 A23 1.91865 -0.00010 0.00071 -0.00203 -0.00130 1.91735 A24 1.83817 0.00026 -0.00114 0.00556 0.00438 1.84255 D1 -3.09495 -0.00020 0.00453 -0.00967 -0.00525 -3.10020 D2 0.01874 0.00001 0.00113 0.00003 0.00109 0.01983 D3 -0.02588 -0.00010 0.00016 -0.00980 -0.00961 -0.03549 D4 3.08781 0.00011 -0.00324 -0.00010 -0.00327 3.08455 D5 0.44793 0.00025 0.00433 0.02728 0.03158 0.47951 D6 2.59847 -0.00008 0.00454 0.02545 0.02995 2.62842 D7 -1.68243 0.00041 0.00339 0.03479 0.03821 -1.64422 D8 -2.76370 0.00026 0.00000 0.02662 0.02654 -2.73715 D9 -0.61316 -0.00007 0.00021 0.02479 0.02491 -0.58825 D10 1.38913 0.00042 -0.00094 0.03413 0.03318 1.42230 D11 -0.21057 0.00020 -0.00274 0.00050 -0.00224 -0.21282 D12 2.95804 0.00002 0.00057 -0.00877 -0.00820 2.94983 D13 2.95814 0.00002 0.00056 -0.00882 -0.00826 2.94988 D14 -0.15643 -0.00016 0.00386 -0.01809 -0.01422 -0.17065 D15 -3.09518 -0.00020 0.00456 -0.00955 -0.00510 -3.10028 D16 -0.02605 -0.00010 0.00018 -0.00971 -0.00951 -0.03556 D17 0.01863 0.00001 0.00115 0.00009 0.00117 0.01981 D18 3.08776 0.00011 -0.00323 -0.00007 -0.00323 3.08453 D19 -1.68215 0.00041 0.00337 0.03465 0.03805 -1.64410 D20 2.59874 -0.00008 0.00452 0.02531 0.02979 2.62853 D21 0.44810 0.00025 0.00431 0.02719 0.03148 0.47958 D22 1.38946 0.00042 -0.00097 0.03396 0.03297 1.42243 D23 -0.61284 -0.00007 0.00018 0.02462 0.02471 -0.58813 D24 -2.76348 0.00026 -0.00002 0.02650 0.02640 -2.73708 D25 -0.62988 -0.00007 -0.00661 -0.03340 -0.04002 -0.66990 D26 -2.78381 -0.00015 -0.00621 -0.03629 -0.04250 -2.82630 D27 1.48489 -0.00018 -0.00568 -0.04076 -0.04646 1.43842 D28 1.48479 -0.00018 -0.00567 -0.04070 -0.04640 1.43839 D29 -0.66914 -0.00026 -0.00527 -0.04359 -0.04887 -0.71801 D30 -2.68363 -0.00029 -0.00473 -0.04805 -0.05284 -2.73647 D31 -2.78391 -0.00015 -0.00621 -0.03623 -0.04243 -2.82634 D32 1.34535 -0.00023 -0.00581 -0.03912 -0.04490 1.30044 D33 -0.66915 -0.00026 -0.00527 -0.04358 -0.04887 -0.71801 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.067189 0.001800 NO RMS Displacement 0.020366 0.001200 NO Predicted change in Energy=-1.337934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112151 -1.425565 -0.080338 2 6 0 1.257386 -0.726956 -0.103958 3 6 0 1.257405 0.726915 0.104016 4 6 0 0.112193 1.425557 0.080372 5 1 0 0.118659 -2.506807 -0.196410 6 1 0 2.209128 -1.228907 -0.257961 7 1 0 2.209157 1.228827 0.258084 8 1 0 0.118722 2.506793 0.196514 9 6 0 -1.206247 0.743101 -0.206419 10 1 0 -1.414616 0.831984 -1.284407 11 1 0 -2.026556 1.266546 0.295641 12 6 0 -1.206293 -0.743075 0.206338 13 1 0 -2.026557 -1.266479 -0.295835 14 1 0 -1.414793 -0.831998 1.284304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341706 0.000000 3 C 2.445151 1.468670 0.000000 4 C 2.855648 2.445150 1.341705 0.000000 5 H 1.087474 2.114975 3.441505 3.942099 0.000000 6 H 2.113654 1.086961 2.205003 3.399674 2.450894 7 H 3.399671 2.205001 1.086961 2.113656 4.304848 8 H 3.942097 3.441507 2.114976 1.087475 5.028974 9 C 2.541099 2.870723 2.483186 1.512045 3.509613 10 H 2.979485 3.311095 3.013048 2.132158 3.831735 11 H 3.458741 3.862383 3.333516 2.155429 4.368324 12 C 1.512042 2.483195 2.870741 2.541110 2.242422 13 H 2.155416 3.333494 3.862371 3.458734 2.479970 14 H 2.132165 3.013113 3.311183 2.979546 2.710900 6 7 8 9 10 6 H 0.000000 7 H 2.511326 0.000000 8 H 4.304857 2.450899 0.000000 9 C 3.944142 3.480902 2.242433 0.000000 10 H 4.293295 3.958345 2.710948 1.101534 0.000000 11 H 4.947199 4.236048 2.479971 1.094973 1.749248 12 C 3.480906 3.944158 3.509616 1.542429 2.178654 13 H 4.236020 4.947186 4.368319 2.172399 2.399019 14 H 3.958399 4.293384 3.831773 2.178689 3.060574 11 12 13 14 11 H 0.000000 12 C 2.172414 0.000000 13 H 2.601165 1.094971 0.000000 14 H 2.399082 1.101540 1.749248 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.117932 1.426487 0.062295 2 6 0 1.263309 0.728468 0.094789 3 6 0 1.263632 -0.727918 -0.094771 4 6 0 0.118561 -1.426440 -0.062322 5 1 0 0.124216 2.509114 0.164676 6 1 0 2.214943 1.232521 0.242456 7 1 0 2.215491 -1.231546 -0.242447 8 1 0 0.125314 -2.509058 -0.164772 9 6 0 -1.200027 -0.740679 0.215770 10 1 0 -1.408414 -0.815955 1.294791 11 1 0 -2.020214 -1.270603 -0.279650 12 6 0 -1.200364 0.740155 -0.215761 13 1 0 -2.020750 1.269704 0.279724 14 1 0 -1.408846 0.815387 -1.294772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0438616 5.0312593 2.6546852 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3449380464 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.30D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 diene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001349 0.000003 0.000095 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430848755 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0101 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 -0.000980666 -0.000317774 0.000300880 2 6 0.000593392 0.001312027 0.000238613 3 6 0.000594291 -0.001312352 -0.000237571 4 6 -0.000981698 0.000317276 -0.000300945 5 1 0.000018725 0.000116912 -0.000302890 6 1 0.000017858 0.000013395 -0.000121402 7 1 0.000017682 -0.000013323 0.000121558 8 1 0.000018319 -0.000117686 0.000301461 9 6 0.000495660 -0.000226570 0.000578172 10 1 0.000332521 -0.000333139 -0.000680994 11 1 -0.000477143 0.000194399 0.000172279 12 6 0.000496218 0.000227015 -0.000574849 13 1 -0.000478502 -0.000195550 -0.000172186 14 1 0.000333343 0.000335371 0.000677872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312352 RMS 0.000488725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017681 RMS 0.000249930 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.92D-04 DEPred=-1.34D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3766D-01 Trust test= 1.43D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00249 0.01274 0.01473 0.01633 0.01986 Eigenvalues --- 0.02113 0.02344 0.03751 0.03972 0.05423 Eigenvalues --- 0.05898 0.09320 0.09447 0.09765 0.12121 Eigenvalues --- 0.15887 0.15951 0.15998 0.16064 0.20718 Eigenvalues --- 0.21160 0.21999 0.28042 0.31000 0.31643 Eigenvalues --- 0.32384 0.32856 0.32888 0.34602 0.35141 Eigenvalues --- 0.35144 0.35178 0.35225 0.37938 0.53719 Eigenvalues --- 0.55808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.55296857D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83188 -0.83188 Iteration 1 RMS(Cart)= 0.03146457 RMS(Int)= 0.00054550 Iteration 2 RMS(Cart)= 0.00061578 RMS(Int)= 0.00017460 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53546 0.00068 0.00184 0.00106 0.00299 2.53844 R2 2.05503 -0.00008 -0.00067 0.00016 -0.00051 2.05452 R3 2.85735 -0.00036 0.00235 -0.00232 -0.00004 2.85731 R4 2.77538 -0.00102 -0.00353 -0.00074 -0.00411 2.77127 R5 2.05406 0.00003 0.00023 -0.00007 0.00016 2.05422 R6 2.53545 0.00068 0.00184 0.00106 0.00299 2.53844 R7 2.05406 0.00003 0.00023 -0.00007 0.00016 2.05422 R8 2.05503 -0.00008 -0.00067 0.00016 -0.00051 2.05452 R9 2.85735 -0.00036 0.00235 -0.00233 -0.00004 2.85731 R10 2.08160 0.00058 -0.00249 0.00302 0.00053 2.08212 R11 2.06920 0.00053 -0.00140 0.00165 0.00024 2.06944 R12 2.91477 -0.00048 -0.00490 -0.00035 -0.00541 2.90936 R13 2.06920 0.00053 -0.00141 0.00166 0.00024 2.06944 R14 2.08161 0.00057 -0.00248 0.00300 0.00053 2.08213 A1 2.10681 -0.00005 -0.00679 0.00343 -0.00316 2.10365 A2 2.10900 -0.00003 -0.00318 -0.00353 -0.00710 2.10190 A3 2.06489 0.00009 0.00971 0.00031 0.01021 2.07510 A4 2.10942 -0.00005 -0.00072 -0.00098 -0.00189 2.10754 A5 2.10531 0.00003 -0.00468 0.00145 -0.00314 2.10217 A6 2.06825 0.00001 0.00551 -0.00059 0.00500 2.07325 A7 2.10942 -0.00005 -0.00072 -0.00098 -0.00189 2.10753 A8 2.06825 0.00001 0.00551 -0.00059 0.00500 2.07325 A9 2.10532 0.00003 -0.00468 0.00145 -0.00314 2.10217 A10 2.10682 -0.00005 -0.00679 0.00342 -0.00316 2.10365 A11 2.10898 -0.00003 -0.00316 -0.00353 -0.00708 2.10191 A12 2.06491 0.00008 0.00970 0.00031 0.01019 2.07509 A13 1.89035 0.00003 -0.00050 -0.00045 -0.00082 1.88953 A14 1.92891 0.00000 0.00521 0.00101 0.00646 1.93536 A15 1.96509 0.00004 -0.00580 -0.00403 -0.01056 1.95453 A16 1.84255 0.00017 0.00364 0.00253 0.00607 1.84863 A17 1.91731 -0.00017 -0.00105 -0.00172 -0.00269 1.91462 A18 1.91547 -0.00007 -0.00086 0.00300 0.00243 1.91789 A19 1.96508 0.00004 -0.00580 -0.00402 -0.01055 1.95453 A20 1.92889 0.00000 0.00524 0.00101 0.00648 1.93538 A21 1.89035 0.00003 -0.00054 -0.00044 -0.00084 1.88951 A22 1.91545 -0.00007 -0.00085 0.00301 0.00245 1.91790 A23 1.91735 -0.00017 -0.00108 -0.00174 -0.00274 1.91462 A24 1.84255 0.00017 0.00364 0.00253 0.00608 1.84863 D1 -3.10020 -0.00002 -0.00437 0.00394 -0.00049 -3.10070 D2 0.01983 -0.00002 0.00091 -0.00286 -0.00199 0.01784 D3 -0.03549 0.00006 -0.00799 0.00711 -0.00086 -0.03635 D4 3.08455 0.00007 -0.00272 0.00031 -0.00236 3.08218 D5 0.47951 0.00007 0.02627 0.01557 0.04175 0.52126 D6 2.62842 0.00000 0.02492 0.01734 0.04213 2.67054 D7 -1.64422 0.00023 0.03179 0.02067 0.05248 -1.59174 D8 -2.73715 0.00014 0.02208 0.01881 0.04082 -2.69633 D9 -0.58825 0.00008 0.02072 0.02058 0.04120 -0.54705 D10 1.42230 0.00030 0.02760 0.02391 0.05155 1.47386 D11 -0.21282 -0.00008 -0.00187 -0.01999 -0.02177 -0.23459 D12 2.94983 -0.00008 -0.00682 -0.01333 -0.02013 2.92970 D13 2.94988 -0.00008 -0.00687 -0.01335 -0.02020 2.92968 D14 -0.17065 -0.00009 -0.01183 -0.00670 -0.01856 -0.18921 D15 -3.10028 -0.00002 -0.00425 0.00395 -0.00036 -3.10064 D16 -0.03556 0.00006 -0.00791 0.00714 -0.00075 -0.03631 D17 0.01981 -0.00002 0.00098 -0.00287 -0.00193 0.01788 D18 3.08453 0.00007 -0.00269 0.00032 -0.00232 3.08221 D19 -1.64410 0.00023 0.03166 0.02062 0.05230 -1.59180 D20 2.62853 0.00000 0.02478 0.01730 0.04195 2.67048 D21 0.47958 0.00007 0.02619 0.01554 0.04164 0.52122 D22 1.42243 0.00030 0.02743 0.02388 0.05135 1.47378 D23 -0.58813 0.00008 0.02056 0.02056 0.04101 -0.54712 D24 -2.73708 0.00014 0.02196 0.01880 0.04070 -2.69638 D25 -0.66990 -0.00012 -0.03330 -0.02683 -0.06008 -0.72998 D26 -2.82630 -0.00010 -0.03535 -0.02751 -0.06280 -2.88911 D27 1.43842 -0.00017 -0.03865 -0.03130 -0.06998 1.36844 D28 1.43839 -0.00017 -0.03860 -0.03129 -0.06992 1.36847 D29 -0.71801 -0.00015 -0.04066 -0.03198 -0.07265 -0.79065 D30 -2.73647 -0.00021 -0.04395 -0.03576 -0.07982 -2.81629 D31 -2.82634 -0.00010 -0.03530 -0.02751 -0.06274 -2.88908 D32 1.30044 -0.00008 -0.03735 -0.02819 -0.06546 1.23498 D33 -0.71801 -0.00014 -0.04065 -0.03197 -0.07264 -0.79065 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.104183 0.001800 NO RMS Displacement 0.031584 0.001200 NO Predicted change in Energy=-9.148390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105258 -1.423503 -0.093005 2 6 0 1.251732 -0.723899 -0.116819 3 6 0 1.251746 0.723844 0.116940 4 6 0 0.105296 1.423485 0.092996 5 1 0 0.113526 -2.502124 -0.229100 6 1 0 2.200163 -1.226376 -0.289065 7 1 0 2.200176 1.226290 0.289274 8 1 0 0.113588 2.502114 0.229041 9 6 0 -1.204404 0.736941 -0.222533 10 1 0 -1.372359 0.796649 -1.309831 11 1 0 -2.044030 1.265908 0.240577 12 6 0 -1.204442 -0.736919 0.222437 13 1 0 -2.044064 -1.265858 -0.240704 14 1 0 -1.372448 -0.796615 1.309734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343286 0.000000 3 C 2.443278 1.466493 0.000000 4 C 2.853057 2.443276 1.343286 0.000000 5 H 1.087205 2.114286 3.438336 3.938810 0.000000 6 H 2.113275 1.087048 2.206285 3.399441 2.446464 7 H 3.399444 2.206285 1.087047 2.113276 4.303939 8 H 3.938813 3.438336 2.114288 1.087206 5.025166 9 C 2.529725 2.859691 2.479533 1.512024 3.496931 10 H 2.931398 3.259018 2.987792 2.131740 3.775942 11 H 3.458850 3.866408 3.342343 2.160142 4.367346 12 C 1.512023 2.479528 2.859688 2.529727 2.248750 13 H 2.160151 3.342356 3.866418 3.458855 2.486701 14 H 2.131731 2.987752 3.258978 2.931386 2.735852 6 7 8 9 10 6 H 0.000000 7 H 2.519929 0.000000 8 H 4.303936 2.446468 0.000000 9 C 3.930664 3.477438 2.248745 0.000000 10 H 4.230545 3.937606 2.735832 1.101813 0.000000 11 H 4.950270 4.244670 2.486695 1.095102 1.753599 12 C 3.477433 3.930660 3.496939 1.539566 2.174367 13 H 4.244687 4.950279 4.367349 2.171766 2.418296 14 H 3.937563 4.230499 3.775952 2.174368 3.066041 11 12 13 14 11 H 0.000000 12 C 2.171763 0.000000 13 H 2.577105 1.095099 0.000000 14 H 2.418289 1.101818 1.753600 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113818 1.425023 0.065474 2 6 0 1.260264 0.725966 0.102859 3 6 0 1.260229 -0.726025 -0.102869 4 6 0 0.113751 -1.425029 -0.065454 5 1 0 0.122123 2.506074 0.180692 6 1 0 2.208707 1.231642 0.265400 7 1 0 2.208648 -1.231746 -0.265416 8 1 0 0.122006 -2.506086 -0.180621 9 6 0 -1.195935 -0.732462 0.236687 10 1 0 -1.363940 -0.771132 1.324928 11 1 0 -2.035562 -1.270250 -0.216148 12 6 0 -1.195896 0.732520 -0.236693 13 1 0 -2.035517 1.270347 0.216099 14 1 0 -1.363852 0.771192 -1.324948 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551331 5.0435667 2.6726486 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5993600485 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 diene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002154 0.000003 0.000122 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430948314 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0101 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 0.000391414 0.000276610 0.000300974 2 6 -0.000208543 -0.000461990 0.000108852 3 6 -0.000209135 0.000461479 -0.000108823 4 6 0.000391260 -0.000275942 -0.000301895 5 1 -0.000473547 0.000008321 -0.000114811 6 1 0.000169934 0.000375966 -0.000096360 7 1 0.000170043 -0.000375680 0.000095745 8 1 -0.000473330 -0.000009206 0.000116000 9 6 0.000407945 0.000177889 0.000855096 10 1 -0.000113699 -0.000209987 -0.000552919 11 1 -0.000173601 0.000229951 0.000083847 12 6 0.000409776 -0.000177244 -0.000850035 13 1 -0.000174456 -0.000230891 -0.000085384 14 1 -0.000114060 0.000210723 0.000549716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855096 RMS 0.000336875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550916 RMS 0.000195523 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -9.96D-05 DEPred=-9.15D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 9.0424D-01 7.9097D-01 Trust test= 1.09D+00 RLast= 2.64D-01 DXMaxT set to 7.91D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01455 0.01630 0.01981 Eigenvalues --- 0.02110 0.02342 0.03807 0.04066 0.05453 Eigenvalues --- 0.05975 0.09126 0.09341 0.09727 0.12031 Eigenvalues --- 0.15949 0.15965 0.15997 0.17821 0.20519 Eigenvalues --- 0.21039 0.21999 0.27909 0.30977 0.31577 Eigenvalues --- 0.32384 0.32888 0.32919 0.35123 0.35141 Eigenvalues --- 0.35156 0.35178 0.35502 0.37555 0.53660 Eigenvalues --- 0.55751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.89018909D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21991 -0.52009 0.30018 Iteration 1 RMS(Cart)= 0.00301490 RMS(Int)= 0.00004120 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00004062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53844 -0.00005 -0.00001 -0.00012 -0.00015 2.53829 R2 2.05452 0.00000 0.00013 -0.00014 -0.00001 2.05451 R3 2.85731 -0.00026 -0.00086 0.00047 -0.00037 2.85694 R4 2.77127 0.00005 0.00037 -0.00013 0.00019 2.77146 R5 2.05422 -0.00001 -0.00005 0.00002 -0.00003 2.05419 R6 2.53844 -0.00005 -0.00001 -0.00012 -0.00015 2.53829 R7 2.05422 -0.00001 -0.00005 0.00002 -0.00003 2.05419 R8 2.05452 0.00000 0.00013 -0.00014 -0.00001 2.05451 R9 2.85731 -0.00026 -0.00086 0.00047 -0.00037 2.85694 R10 2.08212 0.00055 0.00102 0.00042 0.00144 2.08356 R11 2.06944 0.00028 0.00056 -0.00005 0.00051 2.06996 R12 2.90936 -0.00012 0.00058 -0.00126 -0.00064 2.90871 R13 2.06944 0.00028 0.00056 -0.00004 0.00052 2.06996 R14 2.08213 0.00055 0.00101 0.00042 0.00143 2.08357 A1 2.10365 0.00046 0.00175 0.00105 0.00275 2.10640 A2 2.10190 0.00001 -0.00041 0.00031 -0.00002 2.10188 A3 2.07510 -0.00046 -0.00126 -0.00106 -0.00237 2.07273 A4 2.10754 -0.00004 -0.00016 -0.00016 -0.00029 2.10725 A5 2.10217 0.00043 0.00100 0.00163 0.00262 2.10479 A6 2.07325 -0.00039 -0.00089 -0.00136 -0.00226 2.07099 A7 2.10753 -0.00004 -0.00015 -0.00016 -0.00029 2.10724 A8 2.07325 -0.00039 -0.00089 -0.00136 -0.00226 2.07099 A9 2.10217 0.00043 0.00100 0.00163 0.00261 2.10479 A10 2.10365 0.00046 0.00175 0.00105 0.00275 2.10640 A11 2.10191 0.00001 -0.00041 0.00031 -0.00002 2.10189 A12 2.07509 -0.00046 -0.00126 -0.00106 -0.00237 2.07273 A13 1.88953 0.00009 0.00000 0.00113 0.00111 1.89064 A14 1.93536 -0.00006 -0.00046 0.00051 -0.00001 1.93536 A15 1.95453 0.00005 -0.00023 -0.00018 -0.00024 1.95429 A16 1.84863 0.00003 0.00002 0.00020 0.00025 1.84888 A17 1.91462 -0.00019 -0.00021 -0.00211 -0.00234 1.91228 A18 1.91789 0.00007 0.00085 0.00043 0.00121 1.91910 A19 1.95453 0.00005 -0.00023 -0.00018 -0.00024 1.95429 A20 1.93538 -0.00006 -0.00047 0.00051 -0.00001 1.93536 A21 1.88951 0.00009 0.00001 0.00114 0.00112 1.89063 A22 1.91790 0.00007 0.00084 0.00043 0.00121 1.91911 A23 1.91462 -0.00019 -0.00021 -0.00211 -0.00235 1.91227 A24 1.84863 0.00003 0.00002 0.00021 0.00025 1.84888 D1 -3.10070 -0.00001 0.00147 -0.00614 -0.00466 -3.10536 D2 0.01784 0.00002 -0.00076 -0.00058 -0.00133 0.01651 D3 -0.03635 0.00003 0.00269 -0.00163 0.00106 -0.03530 D4 3.08218 0.00006 0.00046 0.00393 0.00439 3.08657 D5 0.52126 -0.00006 -0.00030 0.00091 0.00062 0.52189 D6 2.67054 0.00003 0.00027 0.00170 0.00201 2.67255 D7 -1.59174 0.00009 0.00007 0.00290 0.00295 -1.58878 D8 -2.69633 0.00003 0.00101 0.00544 0.00646 -2.68987 D9 -0.54705 0.00012 0.00158 0.00623 0.00784 -0.53921 D10 1.47386 0.00018 0.00138 0.00742 0.00879 1.48265 D11 -0.23459 -0.00002 -0.00411 0.00219 -0.00194 -0.23653 D12 2.92970 -0.00006 -0.00196 -0.00331 -0.00528 2.92442 D13 2.92968 -0.00006 -0.00196 -0.00331 -0.00527 2.92441 D14 -0.18921 -0.00010 0.00019 -0.00881 -0.00861 -0.19782 D15 -3.10064 -0.00001 0.00145 -0.00615 -0.00469 -3.10533 D16 -0.03631 0.00003 0.00269 -0.00165 0.00103 -0.03528 D17 0.01788 0.00002 -0.00078 -0.00059 -0.00135 0.01652 D18 3.08221 0.00006 0.00046 0.00390 0.00436 3.08657 D19 -1.59180 0.00009 0.00008 0.00292 0.00299 -1.58881 D20 2.67048 0.00003 0.00028 0.00173 0.00204 2.67252 D21 0.52122 -0.00006 -0.00029 0.00093 0.00065 0.52187 D22 1.47378 0.00018 0.00140 0.00743 0.00882 1.48260 D23 -0.54712 0.00012 0.00160 0.00625 0.00787 -0.53925 D24 -2.69638 0.00003 0.00102 0.00545 0.00648 -2.68990 D25 -0.72998 0.00003 -0.00120 -0.00022 -0.00145 -0.73143 D26 -2.88911 0.00002 -0.00105 -0.00106 -0.00214 -2.89124 D27 1.36844 0.00005 -0.00144 -0.00034 -0.00178 1.36666 D28 1.36847 0.00005 -0.00145 -0.00034 -0.00179 1.36668 D29 -0.79065 0.00003 -0.00131 -0.00118 -0.00248 -0.79314 D30 -2.81629 0.00006 -0.00169 -0.00046 -0.00213 -2.81842 D31 -2.88908 0.00002 -0.00106 -0.00107 -0.00215 -2.89123 D32 1.23498 0.00000 -0.00092 -0.00190 -0.00284 1.23214 D33 -0.79065 0.00003 -0.00131 -0.00118 -0.00248 -0.79314 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.008634 0.001800 NO RMS Displacement 0.003017 0.001200 NO Predicted change in Energy=-7.452539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105482 -1.423346 -0.092087 2 6 0 1.251954 -0.723928 -0.116963 3 6 0 1.251967 0.723873 0.117074 4 6 0 0.105519 1.423326 0.092093 5 1 0 0.110063 -2.501449 -0.232367 6 1 0 2.201152 -1.223565 -0.293106 7 1 0 2.201166 1.223483 0.293290 8 1 0 0.110124 2.501433 0.232345 9 6 0 -1.203776 0.736470 -0.223501 10 1 0 -1.370888 0.792085 -1.311918 11 1 0 -2.044093 1.266977 0.237231 12 6 0 -1.203815 -0.736447 0.223408 13 1 0 -2.044120 -1.266929 -0.237373 14 1 0 -1.370997 -0.792046 1.311816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343206 0.000000 3 C 2.443098 1.466596 0.000000 4 C 2.852624 2.443097 1.343206 0.000000 5 H 1.087201 2.115848 3.439296 3.938167 0.000000 6 H 2.114747 1.087033 2.204930 3.397954 2.451394 7 H 3.397957 2.204931 1.087033 2.114747 4.303968 8 H 3.938168 3.439295 2.115848 1.087201 5.024419 9 C 2.529077 2.859148 2.479279 1.511828 3.494334 10 H 2.928444 3.256610 2.987648 2.132954 3.769086 11 H 3.459329 3.866922 3.342666 2.160172 4.365999 12 C 1.511828 2.479276 2.859145 2.529075 2.247051 13 H 2.160176 3.342671 3.866926 3.459330 2.482855 14 H 2.132950 2.987629 3.256588 2.928430 2.738631 6 7 8 9 10 6 H 0.000000 7 H 2.516327 0.000000 8 H 4.303965 2.451394 0.000000 9 C 3.929392 3.478201 2.247048 0.000000 10 H 4.226144 3.939843 2.738616 1.102575 0.000000 11 H 4.950370 4.245852 2.482853 1.095374 1.754592 12 C 3.478200 3.929390 3.494336 1.539225 2.172913 13 H 4.245859 4.950374 4.366000 2.172551 2.418145 14 H 3.939827 4.226122 3.769083 2.172907 3.064874 11 12 13 14 11 H 0.000000 12 C 2.172548 0.000000 13 H 2.577970 1.095373 0.000000 14 H 2.418133 1.102576 1.754593 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113813 1.424853 0.064438 2 6 0 1.260249 0.725994 0.102938 3 6 0 1.260199 -0.726079 -0.102943 4 6 0 0.113715 -1.424859 -0.064432 5 1 0 0.118442 2.505476 0.183758 6 1 0 2.209465 1.228910 0.269384 7 1 0 2.209381 -1.229063 -0.269385 8 1 0 0.118272 -2.505486 -0.183723 9 6 0 -1.195558 -0.731940 0.237712 10 1 0 -1.362716 -0.766401 1.326997 11 1 0 -2.035883 -1.271252 -0.212667 12 6 0 -1.195505 0.732022 -0.237714 13 1 0 -2.035802 1.271392 0.212646 14 1 0 -1.362641 0.766485 -1.327003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568330 5.0435515 2.6737800 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6148241363 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 diene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 -0.000001 0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430960647 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0101 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 0.000199276 0.000111325 0.000034451 2 6 -0.000170391 -0.000291230 -0.000132136 3 6 -0.000170617 0.000290850 0.000132070 4 6 0.000199120 -0.000110354 -0.000035581 5 1 -0.000154071 -0.000003332 0.000010760 6 1 0.000060315 0.000113659 -0.000010381 7 1 0.000060362 -0.000113671 0.000010334 8 1 -0.000153942 0.000003046 -0.000010019 9 6 0.000104800 0.000014881 0.000045456 10 1 -0.000015703 0.000006914 -0.000140718 11 1 -0.000024111 0.000078976 0.000022585 12 6 0.000105294 -0.000014790 -0.000043779 13 1 -0.000024297 -0.000079259 -0.000023081 14 1 -0.000016034 -0.000007014 0.000140038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291230 RMS 0.000112450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157147 RMS 0.000065867 Search for a local minimum. Step number 5 out of a maximum of 81 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 2 3 4 5 DE= -1.23D-05 DEPred=-7.45D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.3303D+00 8.0798D-02 Trust test= 1.65D+00 RLast= 2.69D-02 DXMaxT set to 7.91D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01335 0.01632 0.01979 Eigenvalues --- 0.02212 0.02344 0.03807 0.04191 0.05458 Eigenvalues --- 0.05997 0.09149 0.09336 0.09702 0.12032 Eigenvalues --- 0.12666 0.15957 0.15979 0.15998 0.20518 Eigenvalues --- 0.20978 0.21999 0.28088 0.30976 0.31607 Eigenvalues --- 0.32384 0.32425 0.32888 0.33443 0.35141 Eigenvalues --- 0.35144 0.35178 0.35221 0.37274 0.53658 Eigenvalues --- 0.56204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.65970827D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14571 0.00497 -0.32416 0.17348 Iteration 1 RMS(Cart)= 0.00230968 RMS(Int)= 0.00001970 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53829 -0.00012 0.00004 -0.00027 -0.00023 2.53806 R2 2.05451 0.00000 0.00006 -0.00008 -0.00002 2.05450 R3 2.85694 -0.00008 -0.00055 0.00031 -0.00022 2.85672 R4 2.77146 0.00014 0.00014 0.00036 0.00048 2.77195 R5 2.05419 0.00000 -0.00003 0.00004 0.00001 2.05420 R6 2.53829 -0.00012 0.00004 -0.00027 -0.00023 2.53806 R7 2.05419 0.00000 -0.00003 0.00004 0.00001 2.05420 R8 2.05451 0.00000 0.00006 -0.00008 -0.00002 2.05450 R9 2.85694 -0.00008 -0.00055 0.00031 -0.00022 2.85672 R10 2.08356 0.00014 0.00081 -0.00024 0.00057 2.08414 R11 2.06996 0.00007 0.00040 -0.00021 0.00020 2.07015 R12 2.90871 0.00006 0.00011 -0.00018 -0.00005 2.90866 R13 2.06996 0.00007 0.00041 -0.00021 0.00020 2.07015 R14 2.08357 0.00014 0.00080 -0.00023 0.00057 2.08414 A1 2.10640 0.00016 0.00134 0.00017 0.00149 2.10790 A2 2.10188 0.00000 -0.00041 -0.00001 -0.00038 2.10151 A3 2.07273 -0.00016 -0.00083 -0.00016 -0.00102 2.07171 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A5 2.10479 0.00014 0.00088 0.00043 0.00131 2.10610 A6 2.07099 -0.00013 -0.00073 -0.00028 -0.00101 2.06998 A7 2.10724 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A8 2.07099 -0.00013 -0.00073 -0.00028 -0.00101 2.06998 A9 2.10479 0.00013 0.00088 0.00043 0.00131 2.10610 A10 2.10640 0.00016 0.00134 0.00017 0.00149 2.10789 A11 2.10189 0.00000 -0.00041 -0.00001 -0.00038 2.10151 A12 2.07273 -0.00016 -0.00083 -0.00016 -0.00102 2.07171 A13 1.89064 0.00001 0.00014 0.00033 0.00046 1.89110 A14 1.93536 -0.00005 -0.00012 -0.00021 -0.00035 1.93501 A15 1.95429 -0.00001 -0.00042 -0.00038 -0.00071 1.95358 A16 1.84888 0.00000 0.00019 -0.00002 0.00018 1.84906 A17 1.91228 0.00001 -0.00053 0.00049 -0.00005 1.91222 A18 1.91910 0.00003 0.00072 -0.00017 0.00052 1.91963 A19 1.95429 -0.00001 -0.00042 -0.00038 -0.00071 1.95358 A20 1.93536 -0.00005 -0.00012 -0.00021 -0.00036 1.93501 A21 1.89063 0.00002 0.00015 0.00033 0.00047 1.89110 A22 1.91911 0.00003 0.00072 -0.00017 0.00052 1.91963 A23 1.91227 0.00001 -0.00053 0.00049 -0.00005 1.91222 A24 1.84888 0.00000 0.00019 -0.00002 0.00018 1.84906 D1 -3.10536 0.00003 0.00016 0.00008 0.00024 -3.10512 D2 0.01651 0.00000 -0.00068 0.00022 -0.00046 0.01604 D3 -0.03530 0.00003 0.00169 0.00009 0.00177 -0.03352 D4 3.08657 0.00000 0.00085 0.00023 0.00107 3.08764 D5 0.52189 0.00001 0.00090 0.00105 0.00196 0.52384 D6 2.67255 0.00002 0.00144 0.00040 0.00186 2.67441 D7 -1.58878 -0.00001 0.00171 0.00045 0.00215 -1.58663 D8 -2.68987 0.00002 0.00249 0.00107 0.00356 -2.68631 D9 -0.53921 0.00003 0.00303 0.00042 0.00346 -0.53575 D10 1.48265 0.00000 0.00329 0.00048 0.00376 1.48641 D11 -0.23653 -0.00007 -0.00317 -0.00071 -0.00390 -0.24043 D12 2.92442 -0.00004 -0.00238 -0.00086 -0.00324 2.92118 D13 2.92441 -0.00004 -0.00238 -0.00085 -0.00324 2.92117 D14 -0.19782 -0.00001 -0.00158 -0.00100 -0.00258 -0.20040 D15 -3.10533 0.00003 0.00015 0.00007 0.00022 -3.10511 D16 -0.03528 0.00003 0.00169 0.00009 0.00177 -0.03352 D17 0.01652 0.00000 -0.00069 0.00021 -0.00048 0.01605 D18 3.08657 0.00000 0.00085 0.00023 0.00107 3.08764 D19 -1.58881 -0.00001 0.00171 0.00046 0.00217 -1.58664 D20 2.67252 0.00002 0.00145 0.00041 0.00187 2.67439 D21 0.52187 0.00001 0.00091 0.00105 0.00196 0.52383 D22 1.48260 0.00001 0.00330 0.00049 0.00379 1.48639 D23 -0.53925 0.00003 0.00304 0.00044 0.00349 -0.53576 D24 -2.68990 0.00002 0.00250 0.00108 0.00358 -2.68632 D25 -0.73143 -0.00005 -0.00232 -0.00147 -0.00380 -0.73523 D26 -2.89124 -0.00001 -0.00240 -0.00081 -0.00322 -2.89446 D27 1.36666 -0.00003 -0.00274 -0.00096 -0.00371 1.36295 D28 1.36668 -0.00003 -0.00275 -0.00097 -0.00372 1.36296 D29 -0.79314 0.00001 -0.00283 -0.00031 -0.00313 -0.79627 D30 -2.81842 -0.00001 -0.00317 -0.00046 -0.00362 -2.82204 D31 -2.89123 -0.00001 -0.00241 -0.00081 -0.00323 -2.89446 D32 1.23214 0.00003 -0.00249 -0.00015 -0.00264 1.22950 D33 -0.79314 0.00001 -0.00283 -0.00031 -0.00313 -0.79627 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006654 0.001800 NO RMS Displacement 0.002311 0.001200 NO Predicted change in Energy=-1.786365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105286 -1.423251 -0.092364 2 6 0 1.251597 -0.723844 -0.118282 3 6 0 1.251610 0.723790 0.118384 4 6 0 0.105323 1.423233 0.092372 5 1 0 0.108006 -2.501154 -0.234156 6 1 0 2.201201 -1.222009 -0.296423 7 1 0 2.201215 1.221926 0.296599 8 1 0 0.108067 2.501137 0.234155 9 6 0 -1.203290 0.736063 -0.224796 10 1 0 -1.368587 0.789622 -1.313900 11 1 0 -2.044315 1.267590 0.233710 12 6 0 -1.203329 -0.736038 0.224705 13 1 0 -2.044338 -1.267541 -0.233859 14 1 0 -1.368706 -0.789586 1.313797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343082 0.000000 3 C 2.443002 1.466852 0.000000 4 C 2.852472 2.443002 1.343082 0.000000 5 H 1.087192 2.116614 3.439822 3.937948 0.000000 6 H 2.115419 1.087037 2.204523 3.397229 2.453886 7 H 3.397230 2.204523 1.087037 2.115419 4.304015 8 H 3.937949 3.439822 2.116614 1.087192 5.024164 9 C 2.528348 2.858171 2.478801 1.511709 3.492729 10 H 2.925963 3.253528 2.986838 2.133418 3.765021 11 H 3.459441 3.866877 3.342475 2.159894 4.365182 12 C 1.511709 2.478800 2.858168 2.528346 2.246282 13 H 2.159895 3.342476 3.866878 3.459441 2.480803 14 H 2.133418 2.986830 3.253517 2.925954 2.739763 6 7 8 9 10 6 H 0.000000 7 H 2.514854 0.000000 8 H 4.304014 2.453885 0.000000 9 C 3.928070 3.478300 2.246281 0.000000 10 H 4.222003 3.940061 2.739756 1.102878 0.000000 11 H 4.950106 4.246241 2.480803 1.095478 1.755038 12 C 3.478299 3.928067 3.492728 1.539199 2.173075 13 H 4.246244 4.950106 4.365182 2.172987 2.419721 14 H 3.940055 4.221991 3.765015 2.173070 3.065728 11 12 13 14 11 H 0.000000 12 C 2.172985 0.000000 13 H 2.577889 1.095478 0.000000 14 H 2.419712 1.102877 1.755038 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113626 1.424785 0.064245 2 6 0 1.259904 0.725975 0.104015 3 6 0 1.259860 -0.726050 -0.104016 4 6 0 0.113540 -1.424791 -0.064242 5 1 0 0.116390 2.505278 0.184723 6 1 0 2.209524 1.227518 0.272320 7 1 0 2.209450 -1.227651 -0.272322 8 1 0 0.116241 -2.505285 -0.184711 9 6 0 -1.195053 -0.731433 0.239242 10 1 0 -1.360395 -0.763467 1.329184 11 1 0 -2.036085 -1.271873 -0.208711 12 6 0 -1.195008 0.731504 -0.239243 13 1 0 -2.036010 1.271997 0.208702 14 1 0 -1.360340 0.763541 -1.329186 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0570250 5.0449265 2.6751974 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6322799161 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 diene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000139 0.000000 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962434 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0101 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 0.000057141 -0.000003791 -0.000024066 2 6 -0.000032499 -0.000096995 -0.000008805 3 6 -0.000032638 0.000096965 0.000008753 4 6 0.000057111 0.000004148 0.000024054 5 1 -0.000000957 -0.000006383 0.000005820 6 1 0.000003502 0.000009060 -0.000002308 7 1 0.000003550 -0.000009084 0.000002249 8 1 -0.000000908 0.000006329 -0.000005633 9 6 -0.000045555 -0.000042647 -0.000056645 10 1 0.000009597 -0.000000533 0.000035541 11 1 0.000008888 0.000005961 -0.000006355 12 6 -0.000045643 0.000042622 0.000056539 13 1 0.000008850 -0.000005865 0.000006304 14 1 0.000009561 0.000000213 -0.000035447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096995 RMS 0.000033224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072886 RMS 0.000014515 Search for a local minimum. Step number 6 out of a maximum of 81 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 2 3 4 5 6 DE= -1.79D-06 DEPred=-1.79D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.3303D+00 4.9547D-02 Trust test= 1.00D+00 RLast= 1.65D-02 DXMaxT set to 7.91D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01277 0.01335 0.01633 0.01975 Eigenvalues --- 0.02229 0.02345 0.03811 0.04210 0.05459 Eigenvalues --- 0.05989 0.08977 0.09330 0.09587 0.12027 Eigenvalues --- 0.12119 0.15958 0.15986 0.15998 0.20507 Eigenvalues --- 0.20963 0.21999 0.28069 0.30973 0.31624 Eigenvalues --- 0.32384 0.32888 0.32945 0.33338 0.35141 Eigenvalues --- 0.35144 0.35178 0.35220 0.38145 0.53654 Eigenvalues --- 0.55873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.81574028D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27647 -0.31218 0.01640 0.05851 -0.03919 Iteration 1 RMS(Cart)= 0.00075016 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53806 -0.00003 -0.00003 -0.00001 -0.00004 2.53802 R2 2.05450 0.00001 -0.00003 0.00004 0.00001 2.05451 R3 2.85672 0.00004 0.00006 0.00008 0.00014 2.85686 R4 2.77195 0.00007 0.00004 0.00019 0.00023 2.77218 R5 2.05420 0.00000 0.00001 -0.00001 0.00000 2.05420 R6 2.53806 -0.00003 -0.00003 -0.00001 -0.00004 2.53802 R7 2.05420 0.00000 0.00001 -0.00001 0.00000 2.05420 R8 2.05450 0.00001 -0.00003 0.00004 0.00001 2.05451 R9 2.85672 0.00004 0.00006 0.00008 0.00014 2.85686 R10 2.08414 -0.00004 -0.00002 -0.00008 -0.00010 2.08403 R11 2.07015 -0.00001 -0.00004 0.00003 -0.00001 2.07014 R12 2.90866 -0.00001 -0.00012 -0.00002 -0.00015 2.90852 R13 2.07015 -0.00001 -0.00004 0.00003 -0.00001 2.07014 R14 2.08414 -0.00004 -0.00002 -0.00008 -0.00010 2.08403 A1 2.10790 0.00000 0.00006 0.00004 0.00010 2.10800 A2 2.10151 -0.00001 -0.00012 -0.00007 -0.00020 2.10131 A3 2.07171 0.00000 0.00006 0.00002 0.00009 2.07181 A4 2.10693 0.00000 -0.00007 0.00002 -0.00005 2.10688 A5 2.10610 0.00001 0.00011 0.00002 0.00013 2.10623 A6 2.06998 -0.00001 -0.00004 -0.00004 -0.00008 2.06990 A7 2.10693 0.00000 -0.00007 0.00002 -0.00005 2.10688 A8 2.06998 -0.00001 -0.00004 -0.00004 -0.00008 2.06990 A9 2.10610 0.00001 0.00011 0.00002 0.00013 2.10623 A10 2.10789 0.00000 0.00006 0.00004 0.00010 2.10800 A11 2.10151 -0.00001 -0.00012 -0.00007 -0.00020 2.10131 A12 2.07171 0.00000 0.00006 0.00002 0.00009 2.07180 A13 1.89110 0.00000 0.00008 -0.00004 0.00005 1.89114 A14 1.93501 -0.00001 0.00002 -0.00004 -0.00001 1.93500 A15 1.95358 0.00000 -0.00026 0.00003 -0.00026 1.95331 A16 1.84906 0.00000 0.00010 0.00001 0.00010 1.84916 A17 1.91222 0.00000 0.00007 -0.00008 -0.00001 1.91221 A18 1.91963 0.00001 0.00001 0.00013 0.00015 1.91978 A19 1.95358 0.00000 -0.00026 0.00003 -0.00026 1.95332 A20 1.93501 -0.00001 0.00002 -0.00004 -0.00001 1.93500 A21 1.89110 0.00000 0.00008 -0.00004 0.00005 1.89114 A22 1.91963 0.00001 0.00001 0.00013 0.00015 1.91978 A23 1.91222 0.00000 0.00007 -0.00008 0.00000 1.91221 A24 1.84906 0.00000 0.00010 0.00001 0.00010 1.84916 D1 -3.10512 0.00001 0.00004 0.00007 0.00010 -3.10502 D2 0.01604 0.00000 0.00000 0.00015 0.00015 0.01619 D3 -0.03352 0.00000 0.00009 -0.00006 0.00003 -0.03349 D4 3.08764 0.00000 0.00006 0.00002 0.00008 3.08772 D5 0.52384 0.00001 0.00095 0.00007 0.00101 0.52485 D6 2.67441 0.00001 0.00080 0.00022 0.00101 2.67542 D7 -1.58663 0.00000 0.00097 0.00018 0.00115 -1.58547 D8 -2.68631 0.00000 0.00101 -0.00006 0.00094 -2.68537 D9 -0.53575 0.00000 0.00086 0.00009 0.00094 -0.53480 D10 1.48641 0.00000 0.00103 0.00005 0.00108 1.48749 D11 -0.24043 0.00000 -0.00068 0.00007 -0.00060 -0.24103 D12 2.92118 0.00000 -0.00064 -0.00001 -0.00065 2.92053 D13 2.92117 0.00000 -0.00064 -0.00001 -0.00065 2.92052 D14 -0.20040 0.00000 -0.00061 -0.00010 -0.00070 -0.20110 D15 -3.10511 0.00001 0.00003 0.00007 0.00010 -3.10502 D16 -0.03352 0.00000 0.00009 -0.00007 0.00003 -0.03349 D17 0.01605 0.00000 0.00000 0.00015 0.00015 0.01620 D18 3.08764 0.00000 0.00006 0.00002 0.00008 3.08772 D19 -1.58664 0.00000 0.00097 0.00018 0.00116 -1.58548 D20 2.67439 0.00001 0.00080 0.00022 0.00102 2.67541 D21 0.52383 0.00001 0.00095 0.00007 0.00102 0.52485 D22 1.48639 0.00000 0.00103 0.00005 0.00109 1.48748 D23 -0.53576 0.00000 0.00086 0.00009 0.00095 -0.53481 D24 -2.68632 0.00000 0.00101 -0.00006 0.00095 -2.68537 D25 -0.73523 -0.00001 -0.00141 -0.00010 -0.00150 -0.73674 D26 -2.89446 0.00000 -0.00127 -0.00015 -0.00141 -2.89588 D27 1.36295 -0.00001 -0.00143 -0.00019 -0.00162 1.36134 D28 1.36296 -0.00001 -0.00143 -0.00019 -0.00162 1.36134 D29 -0.79627 0.00000 -0.00129 -0.00024 -0.00153 -0.79780 D30 -2.82204 0.00000 -0.00146 -0.00027 -0.00173 -2.82377 D31 -2.89446 0.00000 -0.00127 -0.00015 -0.00141 -2.89587 D32 1.22950 0.00000 -0.00113 -0.00020 -0.00133 1.22817 D33 -0.79627 0.00000 -0.00129 -0.00024 -0.00153 -0.79780 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002515 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-4.898684D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105158 -1.423253 -0.092670 2 6 0 1.251446 -0.723850 -0.118623 3 6 0 1.251459 0.723797 0.118723 4 6 0 0.105195 1.423236 0.092680 5 1 0 0.107728 -2.501113 -0.234843 6 1 0 2.201057 -1.221805 -0.297314 7 1 0 2.201072 1.221723 0.297486 8 1 0 0.107789 2.501096 0.234848 9 6 0 -1.203241 0.735897 -0.225207 10 1 0 -1.367640 0.788778 -1.314424 11 1 0 -2.044609 1.267662 0.232379 12 6 0 -1.203281 -0.735872 0.225117 13 1 0 -2.044632 -1.267612 -0.232531 14 1 0 -1.367762 -0.788745 1.314322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343061 0.000000 3 C 2.443055 1.466975 0.000000 4 C 2.852517 2.443055 1.343061 0.000000 5 H 1.087199 2.116662 3.439938 3.937993 0.000000 6 H 2.115479 1.087037 2.204584 3.397201 2.454089 7 H 3.397201 2.204584 1.087037 2.115479 4.304064 8 H 3.937993 3.439938 2.116662 1.087199 5.024211 9 C 2.528122 2.857920 2.478707 1.511784 3.492415 10 H 2.924875 3.252322 2.986271 2.133476 3.763720 11 H 3.459506 3.866950 3.342570 2.159949 4.365148 12 C 1.511784 2.478706 2.857919 2.528121 2.246415 13 H 2.159949 3.342571 3.866951 3.459506 2.480763 14 H 2.133476 2.986267 3.252316 2.924872 2.740289 6 7 8 9 10 6 H 0.000000 7 H 2.514879 0.000000 8 H 4.304063 2.454089 0.000000 9 C 3.927727 3.478301 2.246415 0.000000 10 H 4.220492 3.939721 2.740286 1.102823 0.000000 11 H 4.950121 4.246429 2.480763 1.095473 1.755055 12 C 3.478301 3.927726 3.492415 1.539122 2.172961 13 H 4.246430 4.950122 4.365149 2.173026 2.420238 14 H 3.939718 4.220487 3.763718 2.172959 3.065760 11 12 13 14 11 H 0.000000 12 C 2.173025 0.000000 13 H 2.577549 1.095473 0.000000 14 H 2.420234 1.102823 1.755055 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113524 1.424807 0.064311 2 6 0 1.259792 0.726030 0.104233 3 6 0 1.259776 -0.726058 -0.104234 4 6 0 0.113492 -1.424809 -0.064310 5 1 0 0.116118 2.505284 0.184988 6 1 0 2.209410 1.227420 0.273008 7 1 0 2.209381 -1.227470 -0.273008 8 1 0 0.116062 -2.505287 -0.184983 9 6 0 -1.194938 -0.731241 0.239773 10 1 0 -1.359380 -0.762414 1.329821 11 1 0 -2.036303 -1.271992 -0.207164 12 6 0 -1.194921 0.731268 -0.239774 13 1 0 -2.036275 1.272039 0.207160 14 1 0 -1.359359 0.762441 -1.329822 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569337 5.0452297 2.6755537 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6355326823 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 diene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000000 -0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962499 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0101 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 0.000016632 -0.000000285 0.000001280 2 6 -0.000007472 -0.000016030 -0.000001867 3 6 -0.000007493 0.000016030 0.000001803 4 6 0.000016631 0.000000380 -0.000001385 5 1 0.000001398 0.000000673 0.000003358 6 1 0.000001293 0.000002223 0.000001850 7 1 0.000001309 -0.000002248 -0.000001832 8 1 0.000001389 -0.000000697 -0.000003267 9 6 -0.000018455 -0.000010831 -0.000006083 10 1 0.000001158 0.000001564 0.000004449 11 1 0.000005468 -0.000000702 -0.000001111 12 6 -0.000018443 0.000010877 0.000006150 13 1 0.000005486 0.000000730 0.000001077 14 1 0.000001098 -0.000001686 -0.000004423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018455 RMS 0.000007462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012636 RMS 0.000003229 Search for a local minimum. Step number 7 out of a maximum of 81 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 2 3 4 5 6 7 DE= -6.43D-08 DEPred=-4.90D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.00D-03 DXMaxT set to 7.91D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00263 0.01277 0.01333 0.01633 0.01961 Eigenvalues --- 0.02260 0.02345 0.03812 0.04183 0.05459 Eigenvalues --- 0.06005 0.08892 0.09328 0.09362 0.11917 Eigenvalues --- 0.12025 0.15924 0.15958 0.15998 0.20502 Eigenvalues --- 0.21002 0.21999 0.28053 0.30973 0.31176 Eigenvalues --- 0.32262 0.32385 0.32888 0.33499 0.35105 Eigenvalues --- 0.35141 0.35152 0.35178 0.35333 0.53652 Eigenvalues --- 0.54563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.06771 -0.08084 0.00979 -0.00387 0.00721 Iteration 1 RMS(Cart)= 0.00021819 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53802 -0.00001 -0.00002 -0.00001 -0.00003 2.53799 R2 2.05451 0.00000 0.00000 -0.00001 0.00000 2.05451 R3 2.85686 0.00001 0.00001 0.00003 0.00004 2.85690 R4 2.77218 0.00001 0.00004 -0.00001 0.00003 2.77221 R5 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R6 2.53802 -0.00001 -0.00002 -0.00001 -0.00003 2.53799 R7 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R8 2.05451 0.00000 0.00000 -0.00001 0.00000 2.05451 R9 2.85686 0.00001 0.00001 0.00003 0.00004 2.85690 R10 2.08403 -0.00001 -0.00002 0.00000 -0.00002 2.08401 R11 2.07014 0.00000 -0.00001 0.00000 -0.00001 2.07013 R12 2.90852 0.00000 0.00003 -0.00002 0.00002 2.90854 R13 2.07014 0.00000 -0.00001 0.00000 -0.00001 2.07013 R14 2.08403 -0.00001 -0.00002 0.00000 -0.00002 2.08401 A1 2.10800 0.00000 0.00000 -0.00002 -0.00002 2.10798 A2 2.10131 0.00000 0.00004 0.00001 0.00006 2.10136 A3 2.07181 0.00000 -0.00005 0.00001 -0.00004 2.07177 A4 2.10688 0.00000 0.00002 0.00000 0.00001 2.10689 A5 2.10623 0.00000 0.00001 0.00002 0.00002 2.10625 A6 2.06990 0.00000 -0.00002 -0.00001 -0.00004 2.06986 A7 2.10688 0.00000 0.00002 0.00000 0.00001 2.10689 A8 2.06990 0.00000 -0.00002 -0.00001 -0.00004 2.06986 A9 2.10623 0.00000 0.00001 0.00002 0.00002 2.10625 A10 2.10800 0.00000 0.00000 -0.00002 -0.00002 2.10798 A11 2.10131 0.00000 0.00004 0.00001 0.00006 2.10136 A12 2.07180 0.00000 -0.00005 0.00001 -0.00004 2.07177 A13 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A14 1.93500 0.00000 -0.00004 -0.00001 -0.00006 1.93494 A15 1.95331 0.00000 0.00007 0.00000 0.00007 1.95339 A16 1.84916 0.00000 -0.00004 0.00002 -0.00002 1.84914 A17 1.91221 0.00000 0.00003 0.00001 0.00004 1.91226 A18 1.91978 0.00000 -0.00002 0.00001 -0.00001 1.91977 A19 1.95332 0.00000 0.00007 0.00000 0.00007 1.95339 A20 1.93500 0.00000 -0.00004 -0.00001 -0.00006 1.93494 A21 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A22 1.91978 0.00000 -0.00002 0.00000 -0.00002 1.91977 A23 1.91221 0.00000 0.00003 0.00002 0.00004 1.91226 A24 1.84916 0.00000 -0.00004 0.00002 -0.00002 1.84914 D1 -3.10502 0.00000 0.00002 -0.00001 0.00001 -3.10501 D2 0.01619 0.00000 0.00004 -0.00003 0.00000 0.01620 D3 -0.03349 0.00000 -0.00002 0.00003 0.00002 -0.03348 D4 3.08772 0.00000 -0.00001 0.00002 0.00001 3.08773 D5 0.52485 0.00000 -0.00026 -0.00002 -0.00028 0.52457 D6 2.67542 0.00000 -0.00027 -0.00003 -0.00029 2.67513 D7 -1.58547 0.00000 -0.00034 -0.00002 -0.00036 -1.58584 D8 -2.68537 0.00000 -0.00030 0.00002 -0.00028 -2.68565 D9 -0.53480 0.00000 -0.00030 0.00002 -0.00029 -0.53509 D10 1.48749 0.00000 -0.00038 0.00002 -0.00036 1.48713 D11 -0.24103 0.00000 0.00017 -0.00004 0.00014 -0.24089 D12 2.92053 0.00000 0.00016 -0.00002 0.00014 2.92067 D13 2.92052 0.00000 0.00016 -0.00002 0.00014 2.92067 D14 -0.20110 0.00000 0.00015 0.00000 0.00015 -0.20096 D15 -3.10502 0.00000 0.00002 -0.00001 0.00001 -3.10501 D16 -0.03349 0.00000 -0.00002 0.00003 0.00001 -0.03348 D17 0.01620 0.00000 0.00003 -0.00003 0.00000 0.01620 D18 3.08772 0.00000 -0.00001 0.00002 0.00001 3.08773 D19 -1.58548 0.00000 -0.00034 -0.00002 -0.00036 -1.58584 D20 2.67541 0.00000 -0.00026 -0.00003 -0.00029 2.67512 D21 0.52485 0.00000 -0.00026 -0.00002 -0.00028 0.52457 D22 1.48748 0.00000 -0.00038 0.00002 -0.00035 1.48713 D23 -0.53481 0.00000 -0.00030 0.00002 -0.00028 -0.53509 D24 -2.68537 0.00000 -0.00030 0.00002 -0.00028 -2.68565 D25 -0.73674 0.00000 0.00039 0.00003 0.00041 -0.73632 D26 -2.89588 0.00000 0.00041 0.00004 0.00045 -2.89543 D27 1.36134 0.00000 0.00045 0.00000 0.00045 1.36179 D28 1.36134 0.00000 0.00045 0.00000 0.00045 1.36179 D29 -0.79780 0.00000 0.00047 0.00001 0.00048 -0.79732 D30 -2.82377 0.00000 0.00051 -0.00003 0.00049 -2.82329 D31 -2.89587 0.00000 0.00041 0.00004 0.00044 -2.89543 D32 1.22817 0.00000 0.00043 0.00005 0.00048 1.22865 D33 -0.79780 0.00000 0.00047 0.00001 0.00048 -0.79732 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-3.979513D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5118 -DE/DX = 0.0 ! ! R4 R(2,3) 1.467 -DE/DX = 0.0 ! ! R5 R(2,6) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3431 -DE/DX = 0.0 ! ! R7 R(3,7) 1.087 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5118 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1028 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5391 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.7794 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.396 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.7057 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7153 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.6782 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.5964 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7153 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.5964 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.6782 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.7794 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.3961 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.7057 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.3546 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8671 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9167 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9492 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5618 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9954 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9167 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.8672 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.3546 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9954 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5617 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9492 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.9045 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.9279 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -1.919 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) 176.9133 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 30.0719 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 153.2902 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -90.841 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) -153.8603 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -30.642 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 85.2268 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -13.8101 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 167.3338 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 167.3336 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -11.5225 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -177.9043 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) -1.9189 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) 0.928 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) 176.9133 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) -90.8414 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 153.2899 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) 30.0718 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) 85.2263 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) -30.6424 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -153.8606 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) -42.2118 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -165.9215 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 77.9989 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 77.999 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -45.7106 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -161.7903 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -165.9213 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 70.3691 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -45.7106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105158 -1.423253 -0.092670 2 6 0 1.251446 -0.723850 -0.118623 3 6 0 1.251459 0.723797 0.118723 4 6 0 0.105195 1.423236 0.092680 5 1 0 0.107728 -2.501113 -0.234843 6 1 0 2.201057 -1.221805 -0.297314 7 1 0 2.201072 1.221723 0.297486 8 1 0 0.107789 2.501096 0.234848 9 6 0 -1.203241 0.735897 -0.225207 10 1 0 -1.367640 0.788778 -1.314424 11 1 0 -2.044609 1.267662 0.232379 12 6 0 -1.203281 -0.735872 0.225117 13 1 0 -2.044632 -1.267612 -0.232531 14 1 0 -1.367762 -0.788745 1.314322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343061 0.000000 3 C 2.443055 1.466975 0.000000 4 C 2.852517 2.443055 1.343061 0.000000 5 H 1.087199 2.116662 3.439938 3.937993 0.000000 6 H 2.115479 1.087037 2.204584 3.397201 2.454089 7 H 3.397201 2.204584 1.087037 2.115479 4.304064 8 H 3.937993 3.439938 2.116662 1.087199 5.024211 9 C 2.528122 2.857920 2.478707 1.511784 3.492415 10 H 2.924875 3.252322 2.986271 2.133476 3.763720 11 H 3.459506 3.866950 3.342570 2.159949 4.365148 12 C 1.511784 2.478706 2.857919 2.528121 2.246415 13 H 2.159949 3.342571 3.866951 3.459506 2.480763 14 H 2.133476 2.986267 3.252316 2.924872 2.740289 6 7 8 9 10 6 H 0.000000 7 H 2.514879 0.000000 8 H 4.304063 2.454089 0.000000 9 C 3.927727 3.478301 2.246415 0.000000 10 H 4.220492 3.939721 2.740286 1.102823 0.000000 11 H 4.950121 4.246429 2.480763 1.095473 1.755055 12 C 3.478301 3.927726 3.492415 1.539122 2.172961 13 H 4.246430 4.950122 4.365149 2.173026 2.420238 14 H 3.939718 4.220487 3.763718 2.172959 3.065760 11 12 13 14 11 H 0.000000 12 C 2.173025 0.000000 13 H 2.577549 1.095473 0.000000 14 H 2.420234 1.102823 1.755055 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113524 1.424807 0.064311 2 6 0 1.259792 0.726030 0.104233 3 6 0 1.259776 -0.726058 -0.104234 4 6 0 0.113492 -1.424809 -0.064310 5 1 0 0.116118 2.505284 0.184988 6 1 0 2.209410 1.227420 0.273008 7 1 0 2.209381 -1.227470 -0.273008 8 1 0 0.116062 -2.505287 -0.184983 9 6 0 -1.194938 -0.731241 0.239773 10 1 0 -1.359380 -0.762414 1.329821 11 1 0 -2.036303 -1.271992 -0.207164 12 6 0 -1.194921 0.731268 -0.239774 13 1 0 -2.036275 1.272039 0.207160 14 1 0 -1.359359 0.762441 -1.329822 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569337 5.0452297 2.6755537 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58212 -0.49985 -0.48214 -0.43680 -0.41468 Alpha occ. eigenvalues -- -0.40891 -0.38550 -0.36433 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20598 Alpha virt. eigenvalues -- -0.01787 0.08649 0.09781 0.14000 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19481 0.21189 Alpha virt. eigenvalues -- 0.23338 0.25559 0.26916 0.34027 0.40646 Alpha virt. eigenvalues -- 0.47901 0.48110 0.52935 0.55094 0.57771 Alpha virt. eigenvalues -- 0.58454 0.59687 0.60725 0.63625 0.63945 Alpha virt. eigenvalues -- 0.64084 0.65978 0.71868 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83000 0.83468 0.84809 0.85550 Alpha virt. eigenvalues -- 0.89222 0.89379 0.92913 0.92919 0.96011 Alpha virt. eigenvalues -- 1.05026 1.05070 1.06345 1.16372 1.24385 Alpha virt. eigenvalues -- 1.31159 1.33497 1.37077 1.40889 1.43132 Alpha virt. eigenvalues -- 1.48107 1.52358 1.65256 1.69655 1.77022 Alpha virt. eigenvalues -- 1.80171 1.83315 1.86679 1.87808 1.88007 Alpha virt. eigenvalues -- 1.90220 1.95494 1.99591 2.02492 2.03011 Alpha virt. eigenvalues -- 2.09182 2.12283 2.17133 2.18194 2.24936 Alpha virt. eigenvalues -- 2.32222 2.33287 2.34751 2.37991 2.39130 Alpha virt. eigenvalues -- 2.44509 2.45561 2.46526 2.47868 2.49261 Alpha virt. eigenvalues -- 2.53062 2.56229 2.59538 2.63507 2.66711 Alpha virt. eigenvalues -- 2.67304 2.70332 2.81991 2.83178 2.88512 Alpha virt. eigenvalues -- 2.89210 3.01496 3.02774 3.25002 3.26119 Alpha virt. eigenvalues -- 3.27031 3.27704 3.31620 3.43013 3.48094 Alpha virt. eigenvalues -- 3.52696 3.76955 4.15475 4.22625 4.31372 Alpha virt. eigenvalues -- 4.51374 4.52835 4.76387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900244 0.657460 -0.037087 -0.040302 0.370960 -0.048313 2 C 0.657460 4.783975 0.436913 -0.037087 -0.033908 0.371803 3 C -0.037087 0.436913 4.783975 0.657460 0.005021 -0.046371 4 C -0.040302 -0.037087 0.657460 4.900244 0.000342 0.005886 5 H 0.370960 -0.033908 0.005021 0.000342 0.633079 -0.008747 6 H -0.048313 0.371803 -0.046371 0.005886 -0.008747 0.646980 7 H 0.005886 -0.046371 0.371803 -0.048313 -0.000175 -0.005575 8 H 0.000342 0.005021 -0.033908 0.370960 0.000013 -0.000175 9 C -0.028936 -0.026221 -0.040215 0.372388 0.003736 -0.000062 10 H 0.001486 0.003681 -0.007259 -0.042283 0.000056 0.000007 11 H 0.003848 0.000812 0.003420 -0.029550 -0.000151 0.000009 12 C 0.372388 -0.040215 -0.026221 -0.028936 -0.050081 0.006356 13 H -0.029550 0.003420 0.000812 0.003848 -0.004967 -0.000155 14 H -0.042283 -0.007259 0.003681 0.001486 0.002491 -0.000177 7 8 9 10 11 12 1 C 0.005886 0.000342 -0.028936 0.001486 0.003848 0.372388 2 C -0.046371 0.005021 -0.026221 0.003681 0.000812 -0.040215 3 C 0.371803 -0.033908 -0.040215 -0.007259 0.003420 -0.026221 4 C -0.048313 0.370960 0.372388 -0.042283 -0.029550 -0.028936 5 H -0.000175 0.000013 0.003736 0.000056 -0.000151 -0.050081 6 H -0.005575 -0.000175 -0.000062 0.000007 0.000009 0.006356 7 H 0.646980 -0.008748 0.006356 -0.000177 -0.000155 -0.000062 8 H -0.008748 0.633079 -0.050081 0.002491 -0.004967 0.003736 9 C 0.006356 -0.050081 4.928629 0.369887 0.372794 0.373234 10 H -0.000177 0.002491 0.369887 0.636619 -0.037951 -0.036834 11 H -0.000155 -0.004967 0.372794 -0.037951 0.634365 -0.032695 12 C -0.000062 0.003736 0.373234 -0.036834 -0.032695 4.928629 13 H 0.000009 -0.000151 -0.032695 -0.007828 -0.000027 0.372794 14 H 0.000007 0.000056 -0.036835 0.006899 -0.007828 0.369887 13 14 1 C -0.029550 -0.042283 2 C 0.003420 -0.007259 3 C 0.000812 0.003681 4 C 0.003848 0.001486 5 H -0.004967 0.002491 6 H -0.000155 -0.000177 7 H 0.000009 0.000007 8 H -0.000151 0.000056 9 C -0.032695 -0.036835 10 H -0.007828 0.006899 11 H -0.000027 -0.007828 12 C 0.372794 0.369887 13 H 0.634365 -0.037951 14 H -0.037951 0.636619 Mulliken charges: 1 1 C -0.086143 2 C -0.072024 3 C -0.072024 4 C -0.086143 5 H 0.082330 6 H 0.078535 7 H 0.078535 8 H 0.082330 9 C -0.211979 10 H 0.111205 11 H 0.098076 12 C -0.211980 13 H 0.098076 14 H 0.111205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003812 2 C 0.006511 3 C 0.006511 4 C -0.003812 9 C -0.002698 12 C -0.002698 Electronic spatial extent (au): = 507.9838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2665 YY= -34.6053 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= 0.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5328 YY= 1.1939 ZZ= -2.7267 XY= 0.0000 XZ= 0.0000 YZ= 0.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6047 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2394 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6333 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1015 YYYY= -295.9633 ZZZZ= -60.8857 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 4.0591 ZZZX= 0.0000 ZZZY= -1.8891 XXYY= -102.1635 XXZZ= -65.2880 YYZZ= -67.1202 XXYZ= 2.9381 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186355326823D+02 E-N=-9.771011386998D+02 KE= 2.310926928087D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d,p)|C6H8|XY3513|23-J an-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.1051576976,-1.4232528666,-0.0 926702167|C,1.2514459396,-0.723850371,-0.1186230138|C,1.2514592714,0.7 237971113,0.1187231756|C,0.105195083,1.4232356651,0.0926796243|H,0.107 7281948,-2.5011126017,-0.2348427998|H,2.2010566509,-1.2218051651,-0.29 73137319|H,2.2010715981,1.2217228443,0.2974862053|H,0.1077890619,2.501 0959314,0.2348480758|C,-1.203240962,0.7358966296,-0.2252070469|H,-1.36 76400529,0.7887779194,-1.3144243334|H,-2.0446094568,1.2676621084,0.232 3790911|C,-1.2032808204,-0.7358723746,0.2251167058|H,-2.0446320992,-1. 267612343,-0.2325306556|H,-1.3677621059,-0.7887454877,1.3143219204||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-233.4309625|RMSD=1.433e-009|RMSF= 7.462e-006|Dipole=-0.1548398,0.000003,-0.0000066|Quadrupole=1.1395674, 0.8752812,-2.0148487,-0.0000169,0.0001262,0.3393223|PG=C01 [X(C6H8)]|| @ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:13:39 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 diene 631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1051576976,-1.4232528666,-0.0926702167 C,0,1.2514459396,-0.723850371,-0.1186230138 C,0,1.2514592714,0.7237971113,0.1187231756 C,0,0.105195083,1.4232356651,0.0926796243 H,0,0.1077281948,-2.5011126017,-0.2348427998 H,0,2.2010566509,-1.2218051651,-0.2973137319 H,0,2.2010715981,1.2217228443,0.2974862053 H,0,0.1077890619,2.5010959314,0.2348480758 C,0,-1.203240962,0.7358966296,-0.2252070469 H,0,-1.3676400529,0.7887779194,-1.3144243334 H,0,-2.0446094568,1.2676621084,0.2323790911 C,0,-1.2032808204,-0.7358723746,0.2251167058 H,0,-2.0446320992,-1.267612343,-0.2325306556 H,0,-1.3677621059,-0.7887454877,1.3143219204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3431 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5118 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.467 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.087 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3431 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.087 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5118 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1028 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5391 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1028 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.7794 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.396 calculate D2E/DX2 analytically ! ! A3 A(5,1,12) 118.7057 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7153 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.6782 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.5964 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7153 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.5964 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.6782 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 120.7794 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.3961 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 118.7057 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.3546 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 110.8671 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 111.9167 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9492 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5618 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9954 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 111.9167 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 110.8672 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 108.3546 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.9954 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5617 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9492 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -177.9045 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.9279 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -1.919 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,6) 176.9133 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 30.0719 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) 153.2902 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) -90.841 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,9) -153.8603 calculate D2E/DX2 analytically ! ! D9 D(5,1,12,13) -30.642 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,14) 85.2268 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -13.8101 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 167.3338 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) 167.3336 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -11.5225 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) -177.9043 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,9) -1.9189 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) 0.928 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,9) 176.9133 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,10) -90.8414 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,11) 153.2899 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,12) 30.0718 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) 85.2263 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) -30.6424 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) -153.8606 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,1) -42.2118 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -165.9215 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 77.9989 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) 77.999 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -45.7106 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -161.7903 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) -165.9213 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 70.3691 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -45.7106 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105158 -1.423253 -0.092670 2 6 0 1.251446 -0.723850 -0.118623 3 6 0 1.251459 0.723797 0.118723 4 6 0 0.105195 1.423236 0.092680 5 1 0 0.107728 -2.501113 -0.234843 6 1 0 2.201057 -1.221805 -0.297314 7 1 0 2.201072 1.221723 0.297486 8 1 0 0.107789 2.501096 0.234848 9 6 0 -1.203241 0.735897 -0.225207 10 1 0 -1.367640 0.788778 -1.314424 11 1 0 -2.044609 1.267662 0.232379 12 6 0 -1.203281 -0.735872 0.225117 13 1 0 -2.044632 -1.267612 -0.232531 14 1 0 -1.367762 -0.788745 1.314322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343061 0.000000 3 C 2.443055 1.466975 0.000000 4 C 2.852517 2.443055 1.343061 0.000000 5 H 1.087199 2.116662 3.439938 3.937993 0.000000 6 H 2.115479 1.087037 2.204584 3.397201 2.454089 7 H 3.397201 2.204584 1.087037 2.115479 4.304064 8 H 3.937993 3.439938 2.116662 1.087199 5.024211 9 C 2.528122 2.857920 2.478707 1.511784 3.492415 10 H 2.924875 3.252322 2.986271 2.133476 3.763720 11 H 3.459506 3.866950 3.342570 2.159949 4.365148 12 C 1.511784 2.478706 2.857919 2.528121 2.246415 13 H 2.159949 3.342571 3.866951 3.459506 2.480763 14 H 2.133476 2.986267 3.252316 2.924872 2.740289 6 7 8 9 10 6 H 0.000000 7 H 2.514879 0.000000 8 H 4.304063 2.454089 0.000000 9 C 3.927727 3.478301 2.246415 0.000000 10 H 4.220492 3.939721 2.740286 1.102823 0.000000 11 H 4.950121 4.246429 2.480763 1.095473 1.755055 12 C 3.478301 3.927726 3.492415 1.539122 2.172961 13 H 4.246430 4.950122 4.365149 2.173026 2.420238 14 H 3.939718 4.220487 3.763718 2.172959 3.065760 11 12 13 14 11 H 0.000000 12 C 2.173025 0.000000 13 H 2.577549 1.095473 0.000000 14 H 2.420234 1.102823 1.755055 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.113524 1.424807 0.064311 2 6 0 1.259792 0.726030 0.104233 3 6 0 1.259776 -0.726058 -0.104234 4 6 0 0.113492 -1.424809 -0.064310 5 1 0 0.116118 2.505284 0.184988 6 1 0 2.209410 1.227420 0.273008 7 1 0 2.209381 -1.227470 -0.273008 8 1 0 0.116062 -2.505287 -0.184983 9 6 0 -1.194938 -0.731241 0.239773 10 1 0 -1.359380 -0.762414 1.329821 11 1 0 -2.036303 -1.271992 -0.207164 12 6 0 -1.194921 0.731268 -0.239774 13 1 0 -2.036275 1.272039 0.207160 14 1 0 -1.359359 0.762441 -1.329822 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569337 5.0452297 2.6755537 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6355326823 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 diene 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962499 A.U. after 1 cycles NFock= 1 Conv=0.43D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.34D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.97D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.94D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.29D-13 6.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58212 -0.49985 -0.48214 -0.43680 -0.41468 Alpha occ. eigenvalues -- -0.40891 -0.38550 -0.36433 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20598 Alpha virt. eigenvalues -- -0.01787 0.08649 0.09781 0.14000 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19481 0.21189 Alpha virt. eigenvalues -- 0.23338 0.25559 0.26916 0.34027 0.40646 Alpha virt. eigenvalues -- 0.47901 0.48110 0.52935 0.55094 0.57771 Alpha virt. eigenvalues -- 0.58454 0.59687 0.60725 0.63625 0.63945 Alpha virt. eigenvalues -- 0.64084 0.65978 0.71868 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83000 0.83468 0.84809 0.85550 Alpha virt. eigenvalues -- 0.89222 0.89379 0.92913 0.92919 0.96011 Alpha virt. eigenvalues -- 1.05026 1.05070 1.06345 1.16372 1.24385 Alpha virt. eigenvalues -- 1.31159 1.33497 1.37077 1.40889 1.43132 Alpha virt. eigenvalues -- 1.48107 1.52358 1.65256 1.69655 1.77022 Alpha virt. eigenvalues -- 1.80171 1.83315 1.86679 1.87808 1.88007 Alpha virt. eigenvalues -- 1.90220 1.95494 1.99591 2.02492 2.03011 Alpha virt. eigenvalues -- 2.09182 2.12283 2.17133 2.18194 2.24936 Alpha virt. eigenvalues -- 2.32222 2.33287 2.34751 2.37991 2.39130 Alpha virt. eigenvalues -- 2.44509 2.45561 2.46526 2.47868 2.49261 Alpha virt. eigenvalues -- 2.53062 2.56229 2.59538 2.63507 2.66711 Alpha virt. eigenvalues -- 2.67304 2.70332 2.81991 2.83178 2.88512 Alpha virt. eigenvalues -- 2.89210 3.01496 3.02774 3.25002 3.26119 Alpha virt. eigenvalues -- 3.27031 3.27704 3.31620 3.43013 3.48094 Alpha virt. eigenvalues -- 3.52696 3.76955 4.15475 4.22625 4.31372 Alpha virt. eigenvalues -- 4.51374 4.52835 4.76387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900244 0.657460 -0.037087 -0.040302 0.370960 -0.048313 2 C 0.657460 4.783975 0.436913 -0.037087 -0.033908 0.371803 3 C -0.037087 0.436913 4.783975 0.657460 0.005021 -0.046371 4 C -0.040302 -0.037087 0.657460 4.900244 0.000342 0.005886 5 H 0.370960 -0.033908 0.005021 0.000342 0.633079 -0.008747 6 H -0.048313 0.371803 -0.046371 0.005886 -0.008747 0.646980 7 H 0.005886 -0.046371 0.371803 -0.048313 -0.000175 -0.005575 8 H 0.000342 0.005021 -0.033908 0.370960 0.000013 -0.000175 9 C -0.028936 -0.026221 -0.040215 0.372388 0.003736 -0.000062 10 H 0.001486 0.003681 -0.007259 -0.042283 0.000056 0.000007 11 H 0.003848 0.000812 0.003420 -0.029550 -0.000151 0.000009 12 C 0.372388 -0.040215 -0.026221 -0.028936 -0.050081 0.006356 13 H -0.029550 0.003420 0.000812 0.003848 -0.004967 -0.000155 14 H -0.042283 -0.007259 0.003681 0.001486 0.002491 -0.000177 7 8 9 10 11 12 1 C 0.005886 0.000342 -0.028936 0.001486 0.003848 0.372388 2 C -0.046371 0.005021 -0.026221 0.003681 0.000812 -0.040215 3 C 0.371803 -0.033908 -0.040215 -0.007259 0.003420 -0.026221 4 C -0.048313 0.370960 0.372388 -0.042283 -0.029550 -0.028936 5 H -0.000175 0.000013 0.003736 0.000056 -0.000151 -0.050081 6 H -0.005575 -0.000175 -0.000062 0.000007 0.000009 0.006356 7 H 0.646980 -0.008748 0.006356 -0.000177 -0.000155 -0.000062 8 H -0.008748 0.633079 -0.050081 0.002491 -0.004967 0.003736 9 C 0.006356 -0.050081 4.928629 0.369887 0.372794 0.373234 10 H -0.000177 0.002491 0.369887 0.636619 -0.037951 -0.036834 11 H -0.000155 -0.004967 0.372794 -0.037951 0.634365 -0.032695 12 C -0.000062 0.003736 0.373234 -0.036834 -0.032695 4.928629 13 H 0.000009 -0.000151 -0.032695 -0.007828 -0.000027 0.372794 14 H 0.000007 0.000056 -0.036835 0.006899 -0.007828 0.369887 13 14 1 C -0.029550 -0.042283 2 C 0.003420 -0.007259 3 C 0.000812 0.003681 4 C 0.003848 0.001486 5 H -0.004967 0.002491 6 H -0.000155 -0.000177 7 H 0.000009 0.000007 8 H -0.000151 0.000056 9 C -0.032695 -0.036835 10 H -0.007828 0.006899 11 H -0.000027 -0.007828 12 C 0.372794 0.369887 13 H 0.634365 -0.037951 14 H -0.037951 0.636619 Mulliken charges: 1 1 C -0.086143 2 C -0.072024 3 C -0.072024 4 C -0.086143 5 H 0.082330 6 H 0.078535 7 H 0.078535 8 H 0.082330 9 C -0.211979 10 H 0.111205 11 H 0.098076 12 C -0.211980 13 H 0.098076 14 H 0.111205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003812 2 C 0.006511 3 C 0.006511 4 C -0.003812 9 C -0.002698 12 C -0.002698 APT charges: 1 1 C -0.030811 2 C -0.000912 3 C -0.000912 4 C -0.030810 5 H -0.000662 6 H 0.002938 7 H 0.002938 8 H -0.000662 9 C 0.100462 10 H -0.041713 11 H -0.029303 12 C 0.100462 13 H -0.029303 14 H -0.041713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031473 2 C 0.002027 3 C 0.002026 4 C -0.031472 9 C 0.029446 12 C 0.029446 Electronic spatial extent (au): = 507.9838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2665 YY= -34.6053 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= 0.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5328 YY= 1.1939 ZZ= -2.7267 XY= 0.0000 XZ= 0.0000 YZ= 0.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6047 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2394 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6333 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1015 YYYY= -295.9633 ZZZZ= -60.8857 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 4.0591 ZZZX= 0.0000 ZZZY= -1.8891 XXYY= -102.1635 XXZZ= -65.2880 YYZZ= -67.1202 XXYZ= 2.9381 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186355326823D+02 E-N=-9.771011397115D+02 KE= 2.310926931166D+02 Exact polarizability: 69.792 0.000 69.794 0.000 1.558 35.247 Approx polarizability: 106.319 0.000 106.648 0.000 2.378 52.213 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5436 -7.7265 -4.8723 -0.0001 0.0005 0.0007 Low frequencies --- 189.0191 300.5199 479.9637 Diagonal vibrational polarizability: 0.9973357 1.1349981 3.8305717 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.0191 300.5194 479.9637 Red. masses -- 1.7762 2.2020 2.7130 Frc consts -- 0.0374 0.1172 0.3682 IR Inten -- 0.5522 0.7586 5.0638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.05 0.00 0.00 0.18 0.09 0.05 -0.05 2 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 0.11 0.10 0.04 3 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 -0.11 0.10 0.04 4 6 -0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 5 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 6 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 7 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 8 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 9 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 10 1 0.29 0.29 0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 12 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 13 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 14 1 0.29 -0.29 -0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.5583 572.1517 674.4315 Red. masses -- 2.1479 5.4077 1.2854 Frc consts -- 0.3416 1.0430 0.3445 IR Inten -- 0.2303 0.1713 49.2756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.15 0.00 0.34 -0.01 0.04 0.01 -0.06 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 0.05 0.04 -0.02 3 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 -0.05 0.04 -0.02 4 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 0.01 -0.06 5 1 -0.01 0.01 -0.02 0.07 0.36 -0.19 -0.10 -0.05 0.45 6 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 0.03 -0.07 0.43 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 -0.03 -0.07 0.43 8 1 -0.01 -0.01 0.02 0.07 -0.36 0.19 0.10 -0.05 0.45 9 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 -0.02 -0.04 -0.01 10 1 0.31 0.07 0.04 0.18 -0.07 -0.03 0.19 -0.01 0.03 11 1 -0.13 0.05 0.23 0.03 0.20 -0.03 -0.13 -0.01 0.16 12 6 0.01 -0.02 0.01 0.19 0.06 0.03 0.02 -0.04 -0.01 13 1 -0.13 -0.05 -0.23 0.03 -0.20 0.03 0.13 -0.01 0.16 14 1 0.31 -0.07 -0.04 0.18 0.07 0.03 -0.19 -0.01 0.03 7 8 9 A A A Frequencies -- 761.6829 781.7482 856.7168 Red. masses -- 1.6513 1.4970 3.3201 Frc consts -- 0.5645 0.5390 1.4357 IR Inten -- 8.4138 0.7334 0.5888 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 2 6 0.09 0.06 0.02 -0.01 -0.04 0.12 -0.08 -0.02 -0.04 3 6 -0.09 0.06 0.02 -0.01 0.04 -0.12 -0.08 0.02 0.04 4 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 5 1 -0.06 -0.02 -0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 6 1 0.13 0.06 -0.24 0.02 0.03 -0.26 -0.14 0.05 0.05 7 1 -0.13 0.06 -0.24 0.02 -0.03 0.26 -0.14 -0.05 -0.05 8 1 0.06 -0.02 -0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 9 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 10 1 0.22 0.42 -0.04 0.11 0.00 -0.01 -0.05 0.04 -0.10 11 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 12 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 13 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 14 1 -0.22 0.42 -0.04 0.11 0.00 0.01 -0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 935.4883 969.2896 973.9663 Red. masses -- 2.2535 2.7473 1.3337 Frc consts -- 1.1619 1.5208 0.7454 IR Inten -- 5.5476 0.6721 2.2091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 -0.03 -0.05 0.09 0.00 0.01 -0.04 -0.07 2 6 -0.05 0.04 -0.01 0.12 0.20 0.06 0.03 0.01 0.08 3 6 0.05 0.04 -0.01 0.12 -0.20 -0.06 -0.03 0.01 0.08 4 6 0.08 -0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.04 -0.07 5 1 -0.23 -0.15 -0.04 -0.42 0.11 -0.11 -0.06 -0.09 0.43 6 1 -0.18 0.24 0.07 0.04 0.38 0.05 0.07 0.12 -0.50 7 1 0.18 0.24 0.07 0.04 -0.38 -0.05 -0.07 0.12 -0.50 8 1 0.23 -0.15 -0.04 -0.42 -0.11 0.11 0.06 -0.09 0.43 9 6 -0.15 0.05 0.03 -0.03 0.08 -0.04 0.03 0.02 0.00 10 1 -0.14 0.16 0.03 -0.05 0.12 -0.04 0.02 -0.09 -0.01 11 1 -0.33 0.34 0.04 -0.11 0.19 -0.02 0.02 0.08 -0.05 12 6 0.15 0.05 0.03 -0.03 -0.08 0.04 -0.03 0.02 0.00 13 1 0.33 0.34 0.04 -0.11 -0.19 0.02 -0.02 0.08 -0.05 14 1 0.14 0.16 0.03 -0.05 -0.12 0.04 -0.02 -0.09 -0.01 13 14 15 A A A Frequencies -- 990.5693 1010.0250 1045.8742 Red. masses -- 1.2497 3.1856 2.0082 Frc consts -- 0.7225 1.9147 1.2943 IR Inten -- 0.0311 2.5986 1.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.02 -0.11 2 6 0.01 0.02 -0.08 -0.16 -0.09 0.02 -0.01 -0.02 0.01 3 6 0.01 -0.02 0.08 0.16 -0.09 0.02 -0.01 0.02 -0.01 4 6 -0.02 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.02 0.11 5 1 0.04 0.04 -0.39 0.00 0.14 0.23 0.01 -0.05 0.16 6 1 -0.07 -0.05 0.57 -0.13 -0.03 -0.33 -0.04 0.00 0.12 7 1 -0.07 0.05 -0.57 0.13 -0.03 -0.33 -0.04 0.00 -0.12 8 1 0.04 -0.04 0.39 0.00 0.14 0.23 0.01 0.05 -0.16 9 6 0.00 -0.02 -0.01 -0.16 -0.09 -0.03 -0.02 0.00 -0.18 10 1 0.07 -0.04 0.00 0.09 0.20 0.02 0.48 0.11 -0.09 11 1 -0.01 -0.03 0.03 -0.25 -0.18 0.25 -0.27 0.01 0.29 12 6 0.00 0.02 0.01 0.16 -0.09 -0.03 -0.02 0.00 0.18 13 1 -0.01 0.03 -0.03 0.25 -0.18 0.25 -0.27 -0.01 -0.29 14 1 0.07 0.04 0.00 -0.09 0.20 0.02 0.48 -0.11 0.09 16 17 18 A A A Frequencies -- 1073.7504 1176.9080 1191.6985 Red. masses -- 1.6881 1.0336 1.1395 Frc consts -- 1.1467 0.8435 0.9534 IR Inten -- 2.0786 0.0234 4.2612 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 2 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 3 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 6 0.05 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 5 1 0.17 0.05 -0.04 0.42 -0.02 0.04 -0.11 -0.01 0.08 6 1 0.15 -0.34 0.05 -0.22 0.39 0.03 0.03 -0.06 0.05 7 1 0.15 0.34 -0.05 -0.22 -0.39 -0.03 -0.03 -0.06 0.05 8 1 0.17 -0.05 0.04 0.42 0.02 -0.04 0.11 -0.01 0.08 9 6 -0.06 0.13 -0.02 0.01 -0.02 0.02 0.01 -0.01 0.05 10 1 -0.19 0.26 -0.04 -0.05 0.01 0.01 -0.38 0.48 0.00 11 1 -0.19 0.38 -0.08 -0.16 0.30 -0.04 0.20 -0.23 -0.05 12 6 -0.06 -0.13 0.02 0.01 0.02 -0.02 -0.01 -0.01 0.05 13 1 -0.19 -0.38 0.08 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 14 1 -0.19 -0.26 0.04 -0.05 -0.01 -0.01 0.38 0.48 0.00 19 20 21 A A A Frequencies -- 1207.8608 1273.3110 1360.0316 Red. masses -- 1.0982 1.2085 1.2920 Frc consts -- 0.9440 1.1545 1.4080 IR Inten -- 0.7566 4.9961 0.5303 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.02 -0.05 0.01 0.00 2 6 -0.02 0.03 -0.01 0.03 -0.01 0.00 -0.02 0.04 0.01 3 6 0.02 0.03 -0.01 0.03 0.01 0.00 0.02 0.04 0.01 4 6 -0.04 -0.03 -0.01 -0.03 0.02 0.02 0.05 0.01 0.00 5 1 0.53 -0.04 0.07 -0.21 -0.02 0.00 0.33 0.01 0.04 6 1 -0.21 0.37 0.05 0.13 -0.19 0.00 0.15 -0.29 -0.03 7 1 0.21 0.37 0.05 0.13 0.19 0.00 -0.15 -0.29 -0.03 8 1 -0.53 -0.04 0.07 -0.21 0.02 0.00 -0.33 0.01 0.04 9 6 0.00 -0.02 0.00 0.01 -0.06 0.05 0.06 -0.07 0.00 10 1 -0.04 0.05 0.00 0.10 -0.37 0.06 -0.12 0.19 -0.02 11 1 0.05 -0.12 0.02 -0.27 0.41 0.00 -0.23 0.40 -0.03 12 6 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.06 -0.07 0.00 13 1 -0.05 -0.12 0.02 -0.27 -0.41 0.00 0.23 0.40 -0.03 14 1 0.04 0.05 0.00 0.10 0.37 -0.06 0.12 0.19 -0.02 22 23 24 A A A Frequencies -- 1369.4721 1409.6733 1448.0526 Red. masses -- 1.5834 1.5843 1.6796 Frc consts -- 1.7496 1.8549 2.0751 IR Inten -- 2.2973 1.4479 0.1127 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.09 0.04 0.02 -0.10 -0.04 -0.02 2 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 0.01 0.13 0.02 3 6 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 0.01 -0.13 -0.02 4 6 0.03 -0.03 0.01 -0.09 0.04 0.02 -0.10 0.04 0.02 5 1 0.14 0.02 0.02 -0.31 0.06 -0.04 0.48 -0.05 0.06 6 1 -0.06 0.08 0.02 -0.23 0.38 0.03 0.28 -0.35 -0.03 7 1 -0.06 -0.08 -0.02 0.23 0.38 0.03 0.28 0.35 0.03 8 1 0.14 -0.02 -0.02 0.31 0.06 -0.04 0.48 0.05 -0.06 9 6 -0.05 0.14 0.03 0.09 -0.06 -0.01 0.01 0.00 0.00 10 1 0.26 -0.59 0.05 -0.11 0.12 -0.03 0.11 0.02 0.01 11 1 0.12 -0.10 -0.01 -0.15 0.34 -0.02 0.08 -0.04 -0.08 12 6 -0.05 -0.14 -0.03 -0.09 -0.06 -0.01 0.01 0.00 0.00 13 1 0.12 0.10 0.01 0.15 0.34 -0.02 0.08 0.04 0.08 14 1 0.26 0.59 -0.05 0.11 0.12 -0.03 0.11 -0.02 -0.01 25 26 27 A A A Frequencies -- 1481.6068 1493.3895 1656.8731 Red. masses -- 1.0792 1.1104 7.1836 Frc consts -- 1.3958 1.4590 11.6191 IR Inten -- 1.7655 2.1673 1.6845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.33 -0.16 0.03 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 4 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.33 0.16 -0.03 5 1 0.00 0.00 0.00 0.07 -0.01 0.01 -0.24 -0.19 -0.07 6 1 -0.01 0.03 0.00 0.03 -0.03 -0.01 -0.04 -0.18 -0.04 7 1 0.01 0.03 0.00 0.03 0.03 0.01 -0.04 0.18 0.04 8 1 0.00 0.00 0.00 0.07 0.01 -0.01 -0.24 0.19 0.07 9 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 10 1 0.42 0.24 0.09 -0.43 -0.22 -0.09 -0.09 0.02 -0.01 11 1 0.16 0.11 -0.47 -0.15 -0.10 0.47 -0.20 0.19 0.07 12 6 0.04 -0.03 0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 13 1 -0.16 0.11 -0.47 -0.15 0.10 -0.47 -0.20 -0.19 -0.07 14 1 -0.42 0.24 0.09 -0.43 0.22 0.09 -0.09 -0.02 0.01 28 29 30 A A A Frequencies -- 1720.7660 2978.8179 2989.4536 Red. masses -- 5.4397 1.0744 1.0696 Frc consts -- 9.4901 5.6169 5.6319 IR Inten -- 0.4856 15.3117 60.3990 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.04 0.01 0.00 0.01 0.01 -0.05 0.02 0.01 -0.05 10 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.67 11 1 0.12 -0.03 -0.10 -0.05 -0.03 -0.04 -0.14 -0.09 -0.09 12 6 -0.04 0.01 0.00 0.01 -0.01 0.05 -0.02 0.01 -0.05 13 1 -0.12 -0.03 -0.10 -0.05 0.03 0.04 0.14 -0.09 -0.09 14 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.67 31 32 33 A A A Frequencies -- 3074.5901 3074.6922 3164.0526 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0529 6.0868 6.3919 IR Inten -- 39.2908 24.3306 0.1392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.43 -0.05 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.26 0.09 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.26 0.09 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 -0.05 9 6 0.04 0.03 0.03 0.04 0.03 0.04 0.00 0.00 0.00 10 1 0.02 0.01 -0.06 0.04 0.01 -0.17 0.00 0.00 -0.01 11 1 -0.54 -0.35 -0.29 -0.52 -0.33 -0.28 -0.02 -0.01 -0.01 12 6 0.04 -0.03 -0.03 -0.04 0.03 0.04 0.00 0.00 0.00 13 1 -0.53 0.34 0.29 0.52 -0.33 -0.28 0.02 -0.01 -0.01 14 1 0.02 -0.01 0.06 -0.04 0.01 -0.17 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 3170.9092 3185.6721 3194.8915 Red. masses -- 1.0860 1.0969 1.0991 Frc consts -- 6.4333 6.5585 6.6103 IR Inten -- 6.0791 53.1458 21.6528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 2 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 3 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 5 1 0.00 0.57 0.06 0.00 0.55 0.06 0.00 0.40 0.05 6 1 -0.35 -0.19 -0.06 0.38 0.20 0.07 0.50 0.27 0.09 7 1 -0.35 0.19 0.06 -0.38 0.20 0.07 0.50 -0.27 -0.09 8 1 0.00 -0.57 -0.06 0.00 0.55 0.06 0.00 -0.40 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.88449 357.71240 674.52998 X 1.00000 -0.00008 0.00000 Y 0.00008 1.00000 0.00108 Z 0.00000 -0.00108 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24269 0.24213 0.12841 Rotational constants (GHZ): 5.05693 5.04523 2.67555 Zero-point vibrational energy 321541.1 (Joules/Mol) 76.85017 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.96 432.38 690.56 747.53 823.20 (Kelvin) 970.36 1095.89 1124.76 1232.62 1345.96 1394.59 1401.32 1425.21 1453.20 1504.78 1544.89 1693.31 1714.59 1737.84 1832.01 1956.78 1970.36 2028.20 2083.42 2131.70 2148.65 2383.87 2475.80 4285.85 4301.15 4423.64 4423.79 4552.36 4562.23 4583.47 4596.73 Zero-point correction= 0.122469 (Hartree/Particle) Thermal correction to Energy= 0.127656 Thermal correction to Enthalpy= 0.128600 Thermal correction to Gibbs Free Energy= 0.094208 Sum of electronic and zero-point Energies= -233.308494 Sum of electronic and thermal Energies= -233.303306 Sum of electronic and thermal Enthalpies= -233.302362 Sum of electronic and thermal Free Energies= -233.336755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.106 20.036 72.385 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.328 14.075 7.373 Vibration 1 0.633 1.855 2.237 Vibration 2 0.693 1.673 1.414 Vibration 3 0.836 1.294 0.710 Vibration 4 0.875 1.207 0.611 Vibration 5 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.465025D-43 -43.332524 -99.776823 Total V=0 0.997644D+13 12.998976 29.931248 Vib (Bot) 0.157217D-55 -55.803501 -128.492311 Vib (Bot) 1 0.105921D+01 0.024983 0.057527 Vib (Bot) 2 0.632642D+00 -0.198842 -0.457851 Vib (Bot) 3 0.348468D+00 -0.457838 -1.054210 Vib (Bot) 4 0.310801D+00 -0.507518 -1.168602 Vib (Bot) 5 0.268422D+00 -0.571182 -1.315195 Vib (V=0) 0.337286D+01 0.527998 1.215760 Vib (V=0) 1 0.167130D+01 0.223053 0.513599 Vib (V=0) 2 0.130637D+01 0.116067 0.267254 Vib (V=0) 3 0.110945D+01 0.045108 0.103865 Vib (V=0) 4 0.108873D+01 0.036918 0.085007 Vib (V=0) 5 0.106749D+01 0.028366 0.065315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105046D+06 5.021378 11.562150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016624 -0.000000292 0.000001281 2 6 -0.000007460 -0.000016033 -0.000001870 3 6 -0.000007479 0.000016032 0.000001806 4 6 0.000016623 0.000000387 -0.000001386 5 1 0.000001398 0.000000673 0.000003357 6 1 0.000001292 0.000002224 0.000001849 7 1 0.000001308 -0.000002248 -0.000001831 8 1 0.000001389 -0.000000696 -0.000003266 9 6 -0.000018461 -0.000010836 -0.000006080 10 1 0.000001158 0.000001565 0.000004446 11 1 0.000005470 -0.000000703 -0.000001111 12 6 -0.000018448 0.000010881 0.000006147 13 1 0.000005488 0.000000731 0.000001077 14 1 0.000001098 -0.000001687 -0.000004420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018461 RMS 0.000007461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012641 RMS 0.000003229 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00256 0.00700 0.01188 0.01706 0.01815 Eigenvalues --- 0.02540 0.02637 0.03751 0.04042 0.04422 Eigenvalues --- 0.05128 0.07425 0.07897 0.09236 0.10022 Eigenvalues --- 0.10931 0.11351 0.12308 0.12338 0.17998 Eigenvalues --- 0.18245 0.20078 0.25828 0.27186 0.28314 Eigenvalues --- 0.31730 0.31886 0.32850 0.33582 0.33830 Eigenvalues --- 0.35673 0.35705 0.35795 0.35862 0.56389 Eigenvalues --- 0.57492 Angle between quadratic step and forces= 76.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019255 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53802 -0.00001 0.00000 -0.00003 -0.00003 2.53799 R2 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R3 2.85686 0.00001 0.00000 0.00005 0.00005 2.85691 R4 2.77218 0.00001 0.00000 0.00003 0.00003 2.77221 R5 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R6 2.53802 -0.00001 0.00000 -0.00003 -0.00003 2.53799 R7 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R8 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R9 2.85686 0.00001 0.00000 0.00005 0.00005 2.85691 R10 2.08403 -0.00001 0.00000 -0.00002 -0.00002 2.08401 R11 2.07014 0.00000 0.00000 -0.00001 -0.00001 2.07013 R12 2.90852 0.00000 0.00000 0.00000 0.00000 2.90852 R13 2.07014 0.00000 0.00000 -0.00001 -0.00001 2.07013 R14 2.08403 -0.00001 0.00000 -0.00002 -0.00002 2.08401 A1 2.10800 0.00000 0.00000 -0.00001 -0.00001 2.10798 A2 2.10131 0.00000 0.00000 0.00005 0.00005 2.10135 A3 2.07181 0.00000 0.00000 -0.00003 -0.00003 2.07177 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.10623 0.00000 0.00000 0.00002 0.00002 2.10625 A6 2.06990 0.00000 0.00000 -0.00004 -0.00003 2.06986 A7 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A8 2.06990 0.00000 0.00000 -0.00004 -0.00004 2.06986 A9 2.10623 0.00000 0.00000 0.00002 0.00002 2.10625 A10 2.10800 0.00000 0.00000 -0.00001 -0.00001 2.10798 A11 2.10131 0.00000 0.00000 0.00005 0.00005 2.10135 A12 2.07180 0.00000 0.00000 -0.00003 -0.00003 2.07177 A13 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A14 1.93500 0.00000 0.00000 -0.00006 -0.00006 1.93494 A15 1.95331 0.00000 0.00000 0.00006 0.00006 1.95338 A16 1.84916 0.00000 0.00000 -0.00001 -0.00001 1.84915 A17 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A18 1.91978 0.00000 0.00000 -0.00001 -0.00001 1.91977 A19 1.95332 0.00000 0.00000 0.00006 0.00006 1.95338 A20 1.93500 0.00000 0.00000 -0.00006 -0.00006 1.93494 A21 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A22 1.91978 0.00000 0.00000 -0.00001 -0.00001 1.91977 A23 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A24 1.84916 0.00000 0.00000 -0.00001 -0.00001 1.84915 D1 -3.10502 0.00000 0.00000 0.00001 0.00001 -3.10501 D2 0.01619 0.00000 0.00000 0.00000 0.00000 0.01620 D3 -0.03349 0.00000 0.00000 0.00001 0.00001 -0.03349 D4 3.08772 0.00000 0.00000 0.00000 0.00000 3.08772 D5 0.52485 0.00000 0.00000 -0.00024 -0.00024 0.52461 D6 2.67542 0.00000 0.00000 -0.00025 -0.00025 2.67516 D7 -1.58547 0.00000 0.00000 -0.00032 -0.00032 -1.58579 D8 -2.68537 0.00000 0.00000 -0.00024 -0.00024 -2.68561 D9 -0.53480 0.00000 0.00000 -0.00026 -0.00026 -0.53506 D10 1.48749 0.00000 0.00000 -0.00032 -0.00032 1.48717 D11 -0.24103 0.00000 0.00000 0.00013 0.00013 -0.24090 D12 2.92053 0.00000 0.00000 0.00013 0.00013 2.92066 D13 2.92052 0.00000 0.00000 0.00014 0.00014 2.92066 D14 -0.20110 0.00000 0.00000 0.00014 0.00014 -0.20097 D15 -3.10502 0.00000 0.00000 0.00000 0.00000 -3.10501 D16 -0.03349 0.00000 0.00000 0.00000 0.00000 -0.03349 D17 0.01620 0.00000 0.00000 0.00000 0.00000 0.01620 D18 3.08772 0.00000 0.00000 0.00000 0.00000 3.08772 D19 -1.58548 0.00000 0.00000 -0.00031 -0.00031 -1.58579 D20 2.67541 0.00000 0.00000 -0.00025 -0.00025 2.67516 D21 0.52485 0.00000 0.00000 -0.00024 -0.00024 0.52461 D22 1.48748 0.00000 0.00000 -0.00031 -0.00031 1.48717 D23 -0.53481 0.00000 0.00000 -0.00025 -0.00025 -0.53506 D24 -2.68537 0.00000 0.00000 -0.00024 -0.00024 -2.68561 D25 -0.73674 0.00000 0.00000 0.00036 0.00036 -0.73638 D26 -2.89588 0.00000 0.00000 0.00040 0.00040 -2.89548 D27 1.36134 0.00000 0.00000 0.00039 0.00039 1.36172 D28 1.36134 0.00000 0.00000 0.00038 0.00038 1.36172 D29 -0.79780 0.00000 0.00000 0.00043 0.00043 -0.79737 D30 -2.82377 0.00000 0.00000 0.00041 0.00041 -2.82336 D31 -2.89587 0.00000 0.00000 0.00040 0.00040 -2.89548 D32 1.22817 0.00000 0.00000 0.00044 0.00044 1.22861 D33 -0.79780 0.00000 0.00000 0.00043 0.00043 -0.79737 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-4.855961D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5118 -DE/DX = 0.0 ! ! R4 R(2,3) 1.467 -DE/DX = 0.0 ! ! R5 R(2,6) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3431 -DE/DX = 0.0 ! ! R7 R(3,7) 1.087 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5118 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1028 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5391 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.7794 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.396 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.7057 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7153 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.6782 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.5964 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7153 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.5964 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.6782 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.7794 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.3961 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.7057 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.3546 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8671 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9167 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9492 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5618 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9954 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9167 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.8672 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.3546 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9954 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5617 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9492 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.9045 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.9279 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -1.919 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) 176.9133 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 30.0719 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 153.2902 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -90.841 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) -153.8603 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -30.642 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 85.2268 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -13.8101 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 167.3338 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 167.3336 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -11.5225 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -177.9043 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) -1.9189 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) 0.928 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) 176.9133 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) -90.8414 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 153.2899 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) 30.0718 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) 85.2263 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) -30.6424 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -153.8606 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) -42.2118 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -165.9215 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 77.9989 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 77.999 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -45.7106 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -161.7903 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -165.9213 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 70.3691 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -45.7106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d,p)|C6H8|XY3513|23-J an-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,0.1051576976,-1.4232528666,-0. 0926702167|C,1.2514459396,-0.723850371,-0.1186230138|C,1.2514592714,0. 7237971113,0.1187231756|C,0.105195083,1.4232356651,0.0926796243|H,0.10 77281948,-2.5011126017,-0.2348427998|H,2.2010566509,-1.2218051651,-0.2 973137319|H,2.2010715981,1.2217228443,0.2974862053|H,0.1077890619,2.50 10959314,0.2348480758|C,-1.203240962,0.7358966296,-0.2252070469|H,-1.3 676400529,0.7887779194,-1.3144243334|H,-2.0446094568,1.2676621084,0.23 23790911|C,-1.2032808204,-0.7358723746,0.2251167058|H,-2.0446320992,-1 .267612343,-0.2325306556|H,-1.3677621059,-0.7887454877,1.3143219204||V 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:15:55 2018.