Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6692. 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 17-Jan-2016 ****************************************** %chk=H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_631d_op t.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) 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=1,11=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=1,11=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 -2.95646 -0.21902 0.14647 H -3.8733 0.27429 0.4078 H -2.97548 -1.29351 0.15378 C -1.87031 0.4542 -0.16904 H -1.89057 1.53093 -0.16522 C -0.54391 -0.16963 -0.52742 H -0.64923 -1.24664 -0.60269 H -0.21002 0.19777 -1.49281 C 0.54397 0.16983 0.52745 H 0.64951 1.24682 0.60271 H 0.21022 -0.19755 1.49287 C 1.87024 -0.45424 0.16902 H 1.89029 -1.53098 0.16563 C 2.95646 0.21886 -0.14658 H 3.87329 -0.27456 -0.40758 H 2.97534 1.29335 -0.15385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.509 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0855 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2772 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8784 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8442 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6696 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8085 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.514 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9743 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9778 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3512 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7093 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.402 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3392 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4098 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3463 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3442 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7119 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.973 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.969 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5072 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8054 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6798 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8776 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8296 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2925 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.1797 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.106 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9861 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -1.0875 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7644 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.2221 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6742 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.2693 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.8116 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.2921 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.2377 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.9354 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9918 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9909 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.836 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2204 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8292 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9977 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9413 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.3118 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6751 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.2452 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.7678 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.7905 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.2226 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.1299 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0887 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1822 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9637 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956464 -0.219018 0.146468 2 1 0 -3.873296 0.274288 0.407801 3 1 0 -2.975480 -1.293508 0.153776 4 6 0 -1.870308 0.454205 -0.169040 5 1 0 -1.890575 1.530935 -0.165218 6 6 0 -0.543906 -0.169632 -0.527425 7 1 0 -0.649231 -1.246637 -0.602690 8 1 0 -0.210016 0.197771 -1.492810 9 6 0 0.543971 0.169835 0.527452 10 1 0 0.649514 1.246818 0.602705 11 1 0 0.210218 -0.197552 1.492867 12 6 0 1.870237 -0.454236 0.169023 13 1 0 1.890294 -1.530975 0.165632 14 6 0 2.956461 0.218859 -0.146584 15 1 0 3.873288 -0.274556 -0.407579 16 1 0 2.975340 1.293347 -0.153845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073418 0.000000 3 H 1.074683 1.824441 0.000000 4 C 1.316248 2.092146 2.092872 0.000000 5 H 2.072584 2.416339 3.042409 1.076928 0.000000 6 C 2.505395 3.486624 2.763997 1.508958 2.199236 7 H 2.634494 3.705253 2.446604 2.138210 3.073633 8 H 3.225510 4.127686 3.547245 2.138853 2.522717 9 C 3.542513 4.420121 3.829822 2.528776 2.873917 10 H 3.919172 4.630293 4.449199 2.751969 2.668798 11 H 3.441094 4.251480 3.625321 2.741406 3.185944 12 C 4.832482 5.794474 4.917884 3.864095 4.265715 13 H 5.021221 6.044550 4.871579 4.265568 4.876446 14 C 5.936354 6.852444 6.129061 4.832555 5.021518 15 H 6.852413 7.808690 6.946870 5.794557 6.044887 16 H 6.128926 6.946779 6.496053 4.917794 4.871725 6 7 8 9 10 6 C 0.000000 7 H 1.084757 0.000000 8 H 1.085557 1.752579 0.000000 9 C 1.552894 2.169641 2.156556 0.000000 10 H 2.169742 3.058927 2.496092 1.084756 0.000000 11 H 2.156632 2.496115 3.040911 1.085536 1.752590 12 C 2.528661 2.751574 2.741214 1.508946 2.138184 13 H 2.873832 2.668399 3.185953 2.199149 3.073549 14 C 3.542391 3.918766 3.440835 2.505362 2.634414 15 H 4.420066 4.629924 4.251376 3.486563 3.705128 16 H 3.829486 4.448651 3.624860 2.763693 2.446221 11 12 13 14 15 11 H 0.000000 12 C 2.138718 0.000000 13 H 2.522345 1.076931 0.000000 14 C 3.225375 1.316262 2.072706 0.000000 15 H 4.127434 2.092121 2.416491 1.073382 0.000000 16 H 3.546877 2.092736 3.042399 1.074679 1.824559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.956464 0.219018 0.146468 2 1 0 3.873296 -0.274288 0.407801 3 1 0 2.975480 1.293508 0.153776 4 6 0 1.870308 -0.454205 -0.169040 5 1 0 1.890575 -1.530935 -0.165218 6 6 0 0.543906 0.169632 -0.527425 7 1 0 0.649231 1.246637 -0.602690 8 1 0 0.210016 -0.197771 -1.492810 9 6 0 -0.543971 -0.169835 0.527452 10 1 0 -0.649514 -1.246818 0.602705 11 1 0 -0.210218 0.197552 1.492867 12 6 0 -1.870237 0.454236 0.169023 13 1 0 -1.890294 1.530975 0.165632 14 6 0 -2.956461 -0.218859 -0.146584 15 1 0 -3.873288 0.274556 -0.407579 16 1 0 -2.975340 -1.293347 -0.153845 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9043997 1.3637224 1.3464946 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0852900965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19629291. 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) = -234.609565304 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18344 -10.18326 -10.18233 -10.18233 -10.17032 Alpha occ. eigenvalues -- -10.17032 -0.81014 -0.77122 -0.71177 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54969 -0.47881 -0.46000 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40157 -0.38036 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26173 -0.24777 Alpha virt. eigenvalues -- 0.02330 0.03334 0.11079 0.11819 0.13259 Alpha virt. eigenvalues -- 0.15106 0.15610 0.16312 0.19169 0.19230 Alpha virt. eigenvalues -- 0.19680 0.20896 0.24096 0.29671 0.31576 Alpha virt. eigenvalues -- 0.37757 0.38182 0.48662 0.50991 0.53037 Alpha virt. eigenvalues -- 0.53213 0.54909 0.58119 0.60408 0.60607 Alpha virt. eigenvalues -- 0.65288 0.67155 0.68466 0.69639 0.70102 Alpha virt. eigenvalues -- 0.75208 0.76895 0.79557 0.84318 0.85743 Alpha virt. eigenvalues -- 0.87447 0.88791 0.90952 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97901 1.00195 1.11365 Alpha virt. eigenvalues -- 1.18426 1.19729 1.31233 1.32480 1.34802 Alpha virt. eigenvalues -- 1.37440 1.47140 1.49149 1.60031 1.61911 Alpha virt. eigenvalues -- 1.68260 1.71869 1.75970 1.84554 1.91054 Alpha virt. eigenvalues -- 1.92665 1.95279 2.00598 2.00711 2.02940 Alpha virt. eigenvalues -- 2.10820 2.14539 2.21385 2.25202 2.26397 Alpha virt. eigenvalues -- 2.37021 2.38048 2.43393 2.47878 2.51593 Alpha virt. eigenvalues -- 2.61151 2.64059 2.79165 2.80625 2.87301 Alpha virt. eigenvalues -- 2.94865 4.11916 4.14375 4.19007 4.33364 Alpha virt. eigenvalues -- 4.40022 4.51776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993840 0.366691 0.370519 0.696040 -0.049088 -0.032579 2 H 0.366691 0.570574 -0.045780 -0.024927 -0.008982 0.005336 3 H 0.370519 -0.045780 0.575953 -0.035476 0.006648 -0.013597 4 C 0.696040 -0.024927 -0.035476 4.758371 0.368937 0.389185 5 H -0.049088 -0.008982 0.006648 0.368937 0.610554 -0.057370 6 C -0.032579 0.005336 -0.013597 0.389185 -0.057370 5.051648 7 H -0.007212 0.000047 0.007230 -0.037324 0.005546 0.369329 8 H 0.001487 -0.000224 0.000174 -0.031320 -0.002377 0.364677 9 C -0.002429 -0.000113 0.000233 -0.043158 -0.001887 0.355102 10 H 0.000078 0.000005 0.000025 -0.002158 0.003949 -0.038296 11 H 0.002028 -0.000066 0.000100 0.000364 -0.000183 -0.043123 12 C -0.000024 0.000002 -0.000013 0.004243 0.000007 -0.043175 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002429 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 16 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 7 8 9 10 11 12 1 C -0.007212 0.001487 -0.002429 0.000078 0.002028 -0.000024 2 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 3 H 0.007230 0.000174 0.000233 0.000025 0.000100 -0.000013 4 C -0.037324 -0.031320 -0.043158 -0.002158 0.000364 0.004243 5 H 0.005546 -0.002377 -0.001887 0.003949 -0.000183 0.000007 6 C 0.369329 0.364677 0.355102 -0.038296 -0.043123 -0.043175 7 H 0.594835 -0.035786 -0.038309 0.005536 -0.004713 -0.002159 8 H -0.035786 0.592116 -0.043130 -0.004713 0.006383 0.000365 9 C -0.038309 -0.043130 5.051636 0.369327 0.364682 0.389201 10 H 0.005536 -0.004713 0.369327 0.594831 -0.035785 -0.037326 11 H -0.004713 0.006383 0.364682 -0.035785 0.592114 -0.031327 12 C -0.002159 0.000365 0.389201 -0.037326 -0.031327 4.758413 13 H 0.003952 -0.000183 -0.057374 0.005547 -0.002380 0.368938 14 C 0.000078 0.002029 -0.032578 -0.007216 0.001487 0.696037 15 H 0.000005 -0.000066 0.005336 0.000047 -0.000224 -0.024936 16 H 0.000025 0.000100 -0.013603 0.007235 0.000174 -0.035481 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 0.000002 -0.000013 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002429 -0.000113 0.000233 7 H 0.003952 0.000078 0.000005 0.000025 8 H -0.000183 0.002029 -0.000066 0.000100 9 C -0.057374 -0.032578 0.005336 -0.013603 10 H 0.005547 -0.007216 0.000047 0.007235 11 H -0.002380 0.001487 -0.000224 0.000174 12 C 0.368938 0.696037 -0.024936 -0.035481 13 H 0.610551 -0.049087 -0.008978 0.006648 14 C -0.049087 4.993833 0.366700 0.370518 15 H -0.008978 0.366700 0.570544 -0.045763 16 H 0.006648 0.370518 -0.045763 0.575946 Mulliken charges: 1 1 C -0.339350 2 H 0.137436 3 H 0.133982 4 C -0.042751 5 H 0.124239 6 C -0.302941 7 H 0.138918 8 H 0.150469 9 C -0.302937 10 H 0.138914 11 H 0.150469 12 C -0.042765 13 H 0.124241 14 C -0.339347 15 H 0.137445 16 H 0.133980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067933 4 C 0.081487 6 C -0.013554 9 C -0.013555 12 C 0.081475 14 C -0.067922 Electronic spatial extent (au): = 908.2785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4314 YY= -35.6269 ZZ= -40.3336 XY= -0.1182 XZ= 1.2054 YZ= 0.2612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3008 YY= 2.5037 ZZ= -2.2030 XY= -0.1182 XZ= 1.2054 YZ= 0.2612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0001 ZZZ= 0.0012 XYY= 0.0000 XXY= 0.0021 XXZ= 0.0046 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0009 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9936 YYYY= -98.7787 ZZZZ= -86.3349 XXXY= -6.2599 XXXZ= 27.8079 YYYX= 0.9399 YYYZ= 0.2308 ZZZX= -0.1029 ZZZY= 1.1441 XXYY= -182.6543 XXZZ= -209.6916 YYZZ= -33.1652 XXYZ= -1.1605 YYXZ= 0.2567 ZZXY= -0.1609 N-N= 2.130852900965D+02 E-N=-9.683701708813D+02 KE= 2.325001007172D+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 -0.010312313 -0.004702100 0.002929261 2 1 -0.008618071 0.004446648 0.002528629 3 1 -0.000089783 -0.009991914 -0.000039246 4 6 0.018913223 -0.001685885 -0.007130301 5 1 -0.000404486 0.010237503 0.000313558 6 6 -0.003592226 0.008524078 0.012514710 7 1 -0.001003896 -0.008110542 -0.001385664 8 1 0.002811001 0.002114217 -0.007749606 9 6 0.003595915 -0.008522873 -0.012526385 10 1 0.000994692 0.008110969 0.001381924 11 1 -0.002828376 -0.002113171 0.007760232 12 6 -0.018893199 0.001692871 0.007146699 13 1 0.000415640 -0.010234560 -0.000326269 14 6 0.010258983 0.004687669 -0.002894766 15 1 0.008640972 -0.004444848 -0.002544375 16 1 0.000111923 0.009991938 0.000021599 ------------------------------------------------------------------- Cartesian Forces: Max 0.018913223 RMS 0.007178125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022235344 RMS 0.005309973 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00647 0.00648 0.01714 0.01715 Eigenvalues --- 0.03196 0.03196 0.03197 0.03197 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09091 0.09092 Eigenvalues --- 0.12675 0.12676 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27407 0.31455 0.31457 Eigenvalues --- 0.35331 0.35334 0.35426 0.35426 0.36368 Eigenvalues --- 0.36368 0.36644 0.36645 0.36801 0.36806 Eigenvalues --- 0.62872 0.62876 RFO step: Lambda=-4.24001480D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02356142 RMS(Int)= 0.00008832 Iteration 2 RMS(Cart)= 0.00009158 RMS(Int)= 0.00001727 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 0.01002 0.00000 0.02692 0.02692 2.05538 R2 2.03086 0.00999 0.00000 0.02695 0.02695 2.05781 R3 2.48735 0.02224 0.00000 0.03513 0.03513 2.52248 R4 2.03510 0.01024 0.00000 0.02784 0.02784 2.06294 R5 2.85152 -0.00058 0.00000 -0.00183 -0.00183 2.84969 R6 2.04989 0.00825 0.00000 0.02300 0.02300 2.07289 R7 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R8 2.93454 0.00008 0.00000 0.00029 0.00029 2.93483 R9 2.04989 0.00825 0.00000 0.02300 0.02300 2.07289 R10 2.05137 0.00849 0.00000 0.02373 0.02373 2.07510 R11 2.85149 -0.00056 0.00000 -0.00177 -0.00177 2.84973 R12 2.03511 0.01024 0.00000 0.02784 0.02784 2.06294 R13 2.48738 0.02222 0.00000 0.03511 0.03511 2.52248 R14 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R15 2.03085 0.00999 0.00000 0.02696 0.02696 2.05780 A1 2.02942 -0.00004 0.00000 -0.00027 -0.00027 2.02915 A2 2.12718 0.00032 0.00000 0.00194 0.00194 2.12912 A3 2.12658 -0.00027 0.00000 -0.00167 -0.00167 2.12491 A4 2.08863 -0.00108 0.00000 -0.00528 -0.00528 2.08335 A5 2.17832 0.00159 0.00000 0.00709 0.00709 2.18540 A6 2.01610 -0.00051 0.00000 -0.00185 -0.00185 2.01425 A7 1.91941 -0.00120 0.00000 -0.00437 -0.00444 1.91497 A8 1.91947 -0.00057 0.00000 -0.00078 -0.00078 1.91869 A9 1.94344 0.00303 0.00000 0.01624 0.01621 1.95965 A10 1.87988 -0.00007 0.00000 -0.00960 -0.00962 1.87027 A11 1.90942 -0.00023 0.00000 0.00246 0.00244 1.91187 A12 1.89088 -0.00105 0.00000 -0.00480 -0.00481 1.88606 A13 1.90956 -0.00024 0.00000 0.00235 0.00232 1.91189 A14 1.89100 -0.00106 0.00000 -0.00489 -0.00491 1.88609 A15 1.94332 0.00305 0.00000 0.01634 0.01630 1.95962 A16 1.87993 -0.00007 0.00000 -0.00963 -0.00965 1.87028 A17 1.91939 -0.00120 0.00000 -0.00434 -0.00441 1.91498 A18 1.91932 -0.00056 0.00000 -0.00066 -0.00067 1.91865 A19 2.01598 -0.00050 0.00000 -0.00177 -0.00177 2.01421 A20 2.17826 0.00160 0.00000 0.00714 0.00714 2.18540 A21 2.08881 -0.00110 0.00000 -0.00542 -0.00542 2.08339 A22 2.12717 0.00032 0.00000 0.00195 0.00195 2.12912 A23 2.12633 -0.00025 0.00000 -0.00151 -0.00151 2.12482 A24 2.02969 -0.00007 0.00000 -0.00044 -0.00044 2.02924 D1 0.00314 -0.00003 0.00000 -0.00017 -0.00017 0.00296 D2 3.12599 -0.00009 0.00000 -0.00310 -0.00310 3.12289 D3 3.14135 -0.00004 0.00000 -0.00043 -0.00043 3.14092 D4 -0.01898 -0.00010 0.00000 -0.00336 -0.00335 -0.02234 D5 0.11806 0.00060 0.00000 -0.00097 -0.00098 0.11708 D6 2.18554 -0.00057 0.00000 -0.01589 -0.01589 2.16964 D7 -2.00144 -0.00030 0.00000 -0.01191 -0.01190 -2.01334 D8 -3.04157 0.00054 0.00000 -0.00383 -0.00385 -3.04542 D9 -0.97410 -0.00063 0.00000 -0.01875 -0.01876 -0.99285 D10 1.12211 -0.00036 0.00000 -0.01477 -0.01476 1.10735 D11 -1.01644 0.00032 0.00000 0.00691 0.00695 -1.00949 D12 1.02862 -0.00050 0.00000 -0.00608 -0.00606 1.02256 D13 3.14145 0.00000 0.00000 0.00006 0.00006 3.14151 D14 3.14143 0.00001 0.00000 0.00008 0.00008 3.14152 D15 -1.09669 -0.00082 0.00000 -0.01291 -0.01293 -1.10962 D16 1.01614 -0.00031 0.00000 -0.00677 -0.00681 1.00933 D17 1.09658 0.00081 0.00000 0.01291 0.01293 1.10950 D18 -3.14155 -0.00001 0.00000 -0.00008 -0.00008 3.14155 D19 -1.02872 0.00049 0.00000 0.00606 0.00604 -1.02268 D20 -1.12245 0.00037 0.00000 0.01500 0.01499 -1.10746 D21 2.00146 0.00030 0.00000 0.01174 0.01172 2.01318 D22 3.04115 -0.00053 0.00000 0.00413 0.00414 3.04529 D23 -0.11812 -0.00060 0.00000 0.00087 0.00088 -0.11725 D24 0.97373 0.00063 0.00000 0.01900 0.01900 0.99273 D25 -2.18555 0.00056 0.00000 0.01573 0.01573 -2.16981 D26 -3.12641 0.00010 0.00000 0.00359 0.00359 -3.12282 D27 0.01900 0.00009 0.00000 0.00331 0.00330 0.02230 D28 -0.00318 0.00004 0.00000 0.00024 0.00024 -0.00294 D29 -3.14096 0.00003 0.00000 -0.00004 -0.00004 -3.14100 Item Value Threshold Converged? Maximum Force 0.022235 0.000450 NO RMS Force 0.005310 0.000300 NO Maximum Displacement 0.077856 0.001800 NO RMS Displacement 0.023526 0.001200 NO Predicted change in Energy=-2.146877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986816 -0.224107 0.145349 2 1 0 -3.914495 0.279205 0.408212 3 1 0 -3.011732 -1.312765 0.148209 4 6 0 -1.879421 0.452289 -0.167625 5 1 0 -1.898250 1.543752 -0.158670 6 6 0 -0.551323 -0.169047 -0.519943 7 1 0 -0.660978 -1.257717 -0.597565 8 1 0 -0.216830 0.193619 -1.500964 9 6 0 0.551364 0.169159 0.520084 10 1 0 0.661088 1.257824 0.597664 11 1 0 0.216876 -0.193462 1.501123 12 6 0 1.879433 -0.452302 0.167788 13 1 0 1.898167 -1.543768 0.159009 14 6 0 2.986832 0.224000 -0.145391 15 1 0 3.914452 -0.279392 -0.408287 16 1 0 3.011682 1.312656 -0.148461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087662 0.000000 3 H 1.088946 1.848499 0.000000 4 C 1.334836 2.122044 2.120682 0.000000 5 H 2.098269 2.446565 3.081186 1.091662 0.000000 6 C 2.525326 3.517575 2.794303 1.507990 2.208713 7 H 2.651376 3.736187 2.466831 2.143263 3.093817 8 H 3.249256 4.162332 3.577771 2.146838 2.540036 9 C 3.579637 4.468615 3.876860 2.542011 2.889778 10 H 3.963322 4.682900 4.505502 2.772858 2.684028 11 H 3.478895 4.299546 3.675204 2.756116 3.201028 12 C 4.871649 5.844871 4.966314 3.880692 4.285055 13 H 5.060114 6.096915 4.915342 4.284986 4.903721 14 C 5.997483 6.923716 6.199244 4.871656 5.060232 15 H 6.923660 7.891205 7.024925 5.844848 6.097021 16 H 6.199189 7.024944 6.577413 4.966235 4.915378 6 7 8 9 10 6 C 0.000000 7 H 1.096928 0.000000 8 H 1.098096 1.766288 0.000000 9 C 1.553048 2.180571 2.162257 0.000000 10 H 2.180584 3.082917 2.511476 1.096927 0.000000 11 H 2.162275 2.511525 3.057852 1.098095 1.766294 12 C 2.542003 2.772751 2.756133 1.508010 2.143289 13 H 2.889781 2.683925 3.201131 2.208705 3.093816 14 C 3.579569 3.963138 3.478786 2.525346 2.651416 15 H 4.468533 4.682681 4.299439 3.517589 3.736220 16 H 3.876654 4.505213 3.674888 2.794227 2.466779 11 12 13 14 15 11 H 0.000000 12 C 2.146829 0.000000 13 H 2.539948 1.091662 0.000000 14 C 3.249298 1.334841 2.098299 0.000000 15 H 4.162367 2.122042 2.446605 1.087656 0.000000 16 H 3.577773 2.120632 3.081171 1.088943 1.848545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.987288 0.217526 0.145791 2 1 0 3.914009 -0.288796 0.406240 3 1 0 3.014365 1.306108 0.153514 4 6 0 1.878501 -0.455265 -0.170012 5 1 0 1.895164 -1.546793 -0.165940 6 6 0 0.551580 0.170274 -0.519318 7 1 0 0.663383 1.259061 -0.592091 8 1 0 0.216207 -0.187338 -1.501893 9 6 0 -0.551604 -0.170391 0.519378 10 1 0 -0.663477 -1.259171 0.592109 11 1 0 -0.216236 0.187176 1.501970 12 6 0 -1.878495 0.455274 0.170095 13 1 0 -1.895064 1.546804 0.166200 14 6 0 -2.987286 -0.217423 -0.145913 15 1 0 -3.913948 0.288980 -0.406395 16 1 0 -3.014298 -1.306002 -0.153846 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8665800 1.3407403 1.3226260 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4170078665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_631d_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002163 0.000010 0.000664 Ang= -0.26 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=19629291. 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) = -234.611618718 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 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 0.000518449 0.000950367 -0.000241347 2 1 0.000534697 0.000042556 -0.000316226 3 1 0.000359806 0.000286598 -0.000042686 4 6 0.000940088 -0.001794717 -0.000341203 5 1 -0.000660528 0.000006767 0.000380335 6 6 -0.001018654 0.001732960 0.002976595 7 1 0.000189185 -0.000444414 -0.000373031 8 1 -0.000045606 -0.000276045 -0.000770067 9 6 0.001029600 -0.001740102 -0.002976008 10 1 -0.000189565 0.000444942 0.000372315 11 1 0.000043013 0.000277386 0.000769714 12 6 -0.000947479 0.001799583 0.000340368 13 1 0.000664373 -0.000006717 -0.000380119 14 6 -0.000537766 -0.000954378 0.000241254 15 1 -0.000529926 -0.000039393 0.000317268 16 1 -0.000349686 -0.000285394 0.000042838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976595 RMS 0.000927041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964993 RMS 0.000580170 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-03 DEPred=-2.15D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3698D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.00648 0.01712 0.01713 Eigenvalues --- 0.03196 0.03197 0.03197 0.03199 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21833 0.21956 Eigenvalues --- 0.22001 0.22004 0.27310 0.30849 0.31456 Eigenvalues --- 0.34859 0.35332 0.35393 0.35426 0.36368 Eigenvalues --- 0.36369 0.36645 0.36696 0.36804 0.37731 Eigenvalues --- 0.62874 0.67075 RFO step: Lambda=-9.95065526D-05 EMin= 2.29999999D-03 Quartic linear search produced a step of -0.01729. Iteration 1 RMS(Cart)= 0.00899816 RMS(Int)= 0.00003501 Iteration 2 RMS(Cart)= 0.00004815 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05538 -0.00051 -0.00047 -0.00035 -0.00082 2.05457 R2 2.05781 -0.00029 -0.00047 0.00023 -0.00024 2.05757 R3 2.52248 -0.00196 -0.00061 -0.00173 -0.00234 2.52014 R4 2.06294 0.00002 -0.00048 0.00111 0.00063 2.06357 R5 2.84969 -0.00183 0.00003 -0.00579 -0.00576 2.84393 R6 2.07289 0.00045 -0.00040 0.00211 0.00171 2.07461 R7 2.07510 0.00058 -0.00041 0.00252 0.00211 2.07721 R8 2.93483 -0.00154 -0.00001 -0.00552 -0.00552 2.92931 R9 2.07289 0.00045 -0.00040 0.00211 0.00172 2.07461 R10 2.07510 0.00058 -0.00041 0.00252 0.00211 2.07721 R11 2.84973 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R12 2.06294 0.00002 -0.00048 0.00111 0.00063 2.06357 R13 2.52248 -0.00196 -0.00061 -0.00174 -0.00234 2.52014 R14 2.05537 -0.00051 -0.00047 -0.00034 -0.00081 2.05456 R15 2.05780 -0.00029 -0.00047 0.00023 -0.00023 2.05757 A1 2.02915 0.00046 0.00000 0.00279 0.00280 2.03195 A2 2.12912 -0.00019 -0.00003 -0.00110 -0.00114 2.12798 A3 2.12491 -0.00027 0.00003 -0.00170 -0.00167 2.12324 A4 2.08335 -0.00076 0.00009 -0.00486 -0.00477 2.07858 A5 2.18540 0.00001 -0.00012 0.00032 0.00019 2.18560 A6 2.01425 0.00076 0.00003 0.00460 0.00463 2.01888 A7 1.91497 0.00003 0.00008 0.00122 0.00129 1.91626 A8 1.91869 -0.00021 0.00001 -0.00113 -0.00112 1.91757 A9 1.95965 0.00036 -0.00028 0.00339 0.00311 1.96276 A10 1.87027 -0.00024 0.00017 -0.00541 -0.00525 1.86502 A11 1.91187 -0.00009 -0.00004 0.00033 0.00028 1.91215 A12 1.88606 0.00012 0.00008 0.00118 0.00126 1.88733 A13 1.91189 -0.00009 -0.00004 0.00031 0.00026 1.91215 A14 1.88609 0.00012 0.00008 0.00117 0.00125 1.88734 A15 1.95962 0.00037 -0.00028 0.00341 0.00312 1.96274 A16 1.87028 -0.00024 0.00017 -0.00542 -0.00525 1.86502 A17 1.91498 0.00003 0.00008 0.00120 0.00128 1.91626 A18 1.91865 -0.00021 0.00001 -0.00109 -0.00108 1.91757 A19 2.01421 0.00076 0.00003 0.00462 0.00465 2.01886 A20 2.18540 0.00001 -0.00012 0.00032 0.00019 2.18559 A21 2.08339 -0.00077 0.00009 -0.00488 -0.00479 2.07860 A22 2.12912 -0.00019 -0.00003 -0.00110 -0.00114 2.12798 A23 2.12482 -0.00026 0.00003 -0.00163 -0.00160 2.12322 A24 2.02924 0.00045 0.00001 0.00273 0.00273 2.03198 D1 0.00296 0.00010 0.00000 0.00246 0.00247 0.00543 D2 3.12289 0.00017 0.00005 0.00594 0.00598 3.12888 D3 3.14092 0.00001 0.00001 -0.00032 -0.00031 3.14061 D4 -0.02234 0.00008 0.00006 0.00315 0.00321 -0.01913 D5 0.11708 0.00005 0.00002 -0.01430 -0.01428 0.10279 D6 2.16964 -0.00035 0.00027 -0.02084 -0.02057 2.14908 D7 -2.01334 -0.00010 0.00021 -0.01788 -0.01768 -2.03102 D8 -3.04542 0.00010 0.00007 -0.01105 -0.01098 -3.05640 D9 -0.99285 -0.00030 0.00032 -0.01759 -0.01726 -1.01011 D10 1.10735 -0.00005 0.00026 -0.01463 -0.01438 1.09298 D11 -1.00949 0.00022 -0.00012 0.00414 0.00402 -1.00547 D12 1.02256 -0.00005 0.00010 -0.00150 -0.00139 1.02117 D13 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D14 3.14152 0.00000 0.00000 0.00007 0.00007 3.14158 D15 -1.10962 -0.00027 0.00022 -0.00557 -0.00535 -1.11497 D16 1.00933 -0.00022 0.00012 -0.00399 -0.00387 1.00545 D17 1.10950 0.00027 -0.00022 0.00568 0.00546 1.11496 D18 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D19 -1.02268 0.00005 -0.00010 0.00162 0.00152 -1.02117 D20 -1.10746 0.00005 -0.00026 0.01463 0.01437 -1.09309 D21 2.01318 0.00010 -0.00020 0.01793 0.01773 2.03092 D22 3.04529 -0.00010 -0.00007 0.01108 0.01100 3.05629 D23 -0.11725 -0.00005 -0.00002 0.01437 0.01436 -0.10289 D24 0.99273 0.00030 -0.00033 0.01761 0.01728 1.01000 D25 -2.16981 0.00035 -0.00027 0.02090 0.02064 -2.14918 D26 -3.12282 -0.00018 -0.00006 -0.00601 -0.00607 -3.12888 D27 0.02230 -0.00008 -0.00006 -0.00311 -0.00316 0.01914 D28 -0.00294 -0.00010 0.00000 -0.00249 -0.00250 -0.00543 D29 -3.14100 -0.00001 0.00000 0.00041 0.00041 -3.14059 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.025980 0.001800 NO RMS Displacement 0.008999 0.001200 NO Predicted change in Energy=-5.124952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988068 -0.223979 0.142642 2 1 0 -3.915211 0.281517 0.401383 3 1 0 -3.014456 -1.312473 0.138771 4 6 0 -1.878291 0.450240 -0.161186 5 1 0 -1.899035 1.541918 -0.145051 6 6 0 -0.554024 -0.171566 -0.514073 7 1 0 -0.662808 -1.261553 -0.587136 8 1 0 -0.226132 0.182962 -1.501525 9 6 0 0.554046 0.171573 0.514191 10 1 0 0.662839 1.261558 0.587247 11 1 0 0.226164 -0.182953 1.501646 12 6 0 1.878309 -0.450248 0.161287 13 1 0 1.899053 -1.541928 0.145261 14 6 0 2.988059 0.223963 -0.142660 15 1 0 3.915196 -0.281543 -0.401397 16 1 0 3.014406 1.312457 -0.138868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087230 0.000000 3 H 1.088820 1.849630 0.000000 4 C 1.333600 2.119904 2.118490 0.000000 5 H 2.094554 2.439706 3.077705 1.091995 0.000000 6 C 2.521625 3.512965 2.789552 1.504944 2.209358 7 H 2.648767 3.733144 2.461663 2.142211 3.095666 8 H 3.239934 4.152117 3.563937 2.144196 2.546643 9 C 3.583445 4.472032 3.882980 2.539695 2.886182 10 H 3.966562 4.685463 4.511016 2.770511 2.679190 11 H 3.489966 4.310139 3.692542 2.755844 3.194254 12 C 4.871669 5.844484 4.968207 3.876456 4.281459 13 H 5.061714 6.098871 4.918868 4.281469 4.901006 14 C 5.999678 6.924913 6.202421 4.871643 5.061689 15 H 6.924907 7.891563 7.026711 5.844459 6.098852 16 H 6.202384 7.026685 6.581376 4.968138 4.918799 6 7 8 9 10 6 C 0.000000 7 H 1.097835 0.000000 8 H 1.099211 1.764487 0.000000 9 C 1.550125 2.178876 2.161461 0.000000 10 H 2.178877 3.082629 2.513286 1.097835 0.000000 11 H 2.161468 2.513297 3.059003 1.099211 1.764490 12 C 2.539688 2.770492 2.755824 1.504950 2.142216 13 H 2.886209 2.679207 3.194301 2.209353 3.095660 14 C 3.583397 3.966502 3.489873 2.521630 2.648776 15 H 4.471992 4.685406 4.310063 3.512968 3.733149 16 H 3.882885 4.510917 3.692381 2.789529 2.461646 11 12 13 14 15 11 H 0.000000 12 C 2.144200 0.000000 13 H 2.546596 1.091994 0.000000 14 C 3.239967 1.333600 2.094565 0.000000 15 H 4.152138 2.119902 2.439720 1.087228 0.000000 16 H 3.563963 2.118476 3.077703 1.088820 1.849644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.988620 0.213025 0.147803 2 1 0 3.914601 -0.301344 0.392860 3 1 0 3.017599 1.301174 0.172739 4 6 0 1.877191 -0.450278 -0.173511 5 1 0 1.895339 -1.542047 -0.186282 6 6 0 0.554349 0.183795 -0.509512 7 1 0 0.665716 1.275072 -0.553723 8 1 0 0.225451 -0.143691 -1.505927 9 6 0 -0.554363 -0.183809 0.509562 10 1 0 -0.665738 -1.275085 0.553766 11 1 0 -0.225474 0.143674 1.505981 12 6 0 -1.877200 0.450279 0.173545 13 1 0 -1.895349 1.542047 0.186426 14 6 0 -2.988603 -0.213013 -0.147887 15 1 0 -3.914577 0.301366 -0.392941 16 1 0 -3.017540 -1.301160 -0.172903 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0100222 1.3408930 1.3220111 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5662197274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_631d_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010812 0.000187 0.000118 Ang= -1.24 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=19629291. 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) = -234.611687097 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0103 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 -0.000283611 0.000055222 -0.000120549 2 1 0.000237265 -0.000048172 -0.000099128 3 1 0.000074847 0.000195125 0.000051653 4 6 0.000280046 -0.000292951 -0.000181363 5 1 -0.000111532 -0.000137583 0.000185765 6 6 -0.000111625 0.000551325 0.000957270 7 1 0.000019356 0.000017161 -0.000096882 8 1 -0.000050222 -0.000183232 -0.000192770 9 6 0.000114206 -0.000552788 -0.000958731 10 1 -0.000019627 -0.000016702 0.000096813 11 1 0.000050090 0.000183545 0.000192511 12 6 -0.000282929 0.000293843 0.000184053 13 1 0.000112942 0.000137546 -0.000187156 14 6 0.000279172 -0.000056745 0.000123070 15 1 -0.000236087 0.000049261 0.000098271 16 1 -0.000072290 -0.000194856 -0.000052828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958731 RMS 0.000273483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408438 RMS 0.000141876 Search for a local minimum. Step number 3 out of a maximum of 78 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= -6.84D-05 DEPred=-5.12D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-02 DXNew= 5.6672D-01 1.8142D-01 Trust test= 1.33D+00 RLast= 6.05D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01706 Eigenvalues --- 0.03144 0.03197 0.03197 0.03220 0.04058 Eigenvalues --- 0.04059 0.04991 0.05405 0.09173 0.09292 Eigenvalues --- 0.12813 0.12879 0.15568 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.21278 0.21947 Eigenvalues --- 0.22000 0.22031 0.27166 0.31456 0.31868 Eigenvalues --- 0.35061 0.35332 0.35426 0.35483 0.36368 Eigenvalues --- 0.36433 0.36645 0.36711 0.36804 0.37358 Eigenvalues --- 0.62874 0.68087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.74157150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51075 -0.51075 Iteration 1 RMS(Cart)= 0.01155894 RMS(Int)= 0.00004743 Iteration 2 RMS(Cart)= 0.00006695 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05457 -0.00025 -0.00042 -0.00042 -0.00083 2.05373 R2 2.05757 -0.00020 -0.00012 -0.00041 -0.00054 2.05704 R3 2.52014 -0.00016 -0.00119 0.00086 -0.00033 2.51980 R4 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R5 2.84393 -0.00031 -0.00294 0.00057 -0.00237 2.84156 R6 2.07461 -0.00001 0.00088 -0.00040 0.00047 2.07508 R7 2.07721 0.00010 0.00108 -0.00005 0.00102 2.07823 R8 2.92931 -0.00041 -0.00282 -0.00028 -0.00310 2.92621 R9 2.07461 -0.00001 0.00088 -0.00040 0.00048 2.07508 R10 2.07721 0.00010 0.00108 -0.00005 0.00102 2.07823 R11 2.84394 -0.00031 -0.00295 0.00057 -0.00239 2.84156 R12 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R13 2.52014 -0.00016 -0.00120 0.00086 -0.00034 2.51980 R14 2.05456 -0.00025 -0.00041 -0.00041 -0.00083 2.05374 R15 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 A1 2.03195 0.00009 0.00143 -0.00016 0.00127 2.03321 A2 2.12798 -0.00007 -0.00058 -0.00020 -0.00078 2.12720 A3 2.12324 -0.00002 -0.00085 0.00037 -0.00048 2.12276 A4 2.07858 -0.00024 -0.00243 -0.00042 -0.00286 2.07572 A5 2.18560 0.00015 0.00010 0.00108 0.00118 2.18677 A6 2.01888 0.00009 0.00236 -0.00065 0.00171 2.02059 A7 1.91626 -0.00012 0.00066 -0.00107 -0.00042 1.91584 A8 1.91757 -0.00010 -0.00057 -0.00012 -0.00070 1.91688 A9 1.96276 0.00033 0.00159 0.00212 0.00370 1.96646 A10 1.86502 -0.00007 -0.00268 -0.00135 -0.00403 1.86099 A11 1.91215 -0.00003 0.00014 0.00041 0.00055 1.91270 A12 1.88733 -0.00003 0.00065 -0.00015 0.00049 1.88782 A13 1.91215 -0.00003 0.00013 0.00041 0.00054 1.91269 A14 1.88734 -0.00004 0.00064 -0.00016 0.00048 1.88782 A15 1.96274 0.00033 0.00159 0.00213 0.00372 1.96646 A16 1.86502 -0.00007 -0.00268 -0.00135 -0.00404 1.86099 A17 1.91626 -0.00012 0.00065 -0.00107 -0.00042 1.91584 A18 1.91757 -0.00010 -0.00055 -0.00013 -0.00069 1.91688 A19 2.01886 0.00009 0.00238 -0.00064 0.00173 2.02059 A20 2.18559 0.00015 0.00010 0.00108 0.00118 2.18677 A21 2.07860 -0.00024 -0.00245 -0.00043 -0.00288 2.07572 A22 2.12798 -0.00007 -0.00058 -0.00020 -0.00078 2.12720 A23 2.12322 -0.00002 -0.00082 0.00038 -0.00044 2.12277 A24 2.03198 0.00009 0.00140 -0.00017 0.00123 2.03320 D1 0.00543 0.00002 0.00126 -0.00033 0.00093 0.00637 D2 3.12888 0.00004 0.00306 -0.00009 0.00296 3.13184 D3 3.14061 0.00005 -0.00016 0.00213 0.00198 -3.14059 D4 -0.01913 0.00007 0.00164 0.00237 0.00401 -0.01512 D5 0.10279 0.00002 -0.00730 -0.01148 -0.01878 0.08402 D6 2.14908 -0.00019 -0.01050 -0.01383 -0.02433 2.12475 D7 -2.03102 -0.00009 -0.00903 -0.01269 -0.02173 -2.05275 D8 -3.05640 0.00003 -0.00561 -0.01124 -0.01685 -3.07324 D9 -1.01011 -0.00017 -0.00882 -0.01359 -0.02240 -1.03252 D10 1.09298 -0.00007 -0.00734 -0.01246 -0.01980 1.07318 D11 -1.00547 0.00006 0.00205 0.00035 0.00240 -1.00306 D12 1.02117 -0.00006 -0.00071 -0.00113 -0.00184 1.01933 D13 3.14159 0.00000 0.00004 -0.00004 0.00000 3.14159 D14 3.14158 0.00000 0.00003 -0.00002 0.00001 3.14159 D15 -1.11497 -0.00011 -0.00273 -0.00150 -0.00423 -1.11920 D16 1.00545 -0.00006 -0.00198 -0.00041 -0.00239 1.00306 D17 1.11496 0.00011 0.00279 0.00145 0.00424 1.11920 D18 -3.14159 0.00000 0.00002 -0.00003 -0.00001 3.14159 D19 -1.02117 0.00006 0.00078 0.00106 0.00183 -1.01933 D20 -1.09309 0.00007 0.00734 0.01254 0.01988 -1.07321 D21 2.03092 0.00009 0.00906 0.01271 0.02177 2.05269 D22 3.05629 -0.00003 0.00562 0.01130 0.01692 3.07321 D23 -0.10289 -0.00002 0.00733 0.01148 0.01882 -0.08407 D24 1.01000 0.00018 0.00882 0.01366 0.02248 1.03248 D25 -2.14918 0.00019 0.01054 0.01383 0.02437 -2.12480 D26 -3.12888 -0.00004 -0.00310 0.00016 -0.00293 -3.13182 D27 0.01914 -0.00007 -0.00162 -0.00239 -0.00400 0.01514 D28 -0.00543 -0.00002 -0.00127 0.00034 -0.00093 -0.00637 D29 -3.14059 -0.00005 0.00021 -0.00221 -0.00201 3.14059 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031773 0.001800 NO RMS Displacement 0.011551 0.001200 NO Predicted change in Energy=-1.681609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993974 -0.224562 0.138209 2 1 0 -3.919737 0.283325 0.395354 3 1 0 -3.024001 -1.312624 0.126773 4 6 0 -1.879915 0.447267 -0.154256 5 1 0 -1.899083 1.538716 -0.128318 6 6 0 -0.557544 -0.175164 -0.507802 7 1 0 -0.666191 -1.265879 -0.573614 8 1 0 -0.236741 0.169651 -1.501605 9 6 0 0.557556 0.175155 0.507892 10 1 0 0.666201 1.265871 0.573699 11 1 0 0.236749 -0.169656 1.501694 12 6 0 1.879926 -0.447275 0.154351 13 1 0 1.899110 -1.538724 0.128448 14 6 0 2.993968 0.224555 -0.138173 15 1 0 3.919728 -0.283332 -0.395334 16 1 0 3.023996 1.312619 -0.126784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086789 0.000000 3 H 1.088537 1.849739 0.000000 4 C 1.333423 2.118920 2.117812 0.000000 5 H 2.092600 2.435833 3.075818 1.091925 0.000000 6 C 2.521103 3.511444 2.789249 1.503689 2.209325 7 H 2.647566 3.731554 2.460080 2.140994 3.095813 8 H 3.232140 4.144374 3.552123 2.142998 2.554141 9 C 3.593022 4.480013 3.896960 2.540424 2.880822 10 H 3.975917 4.693402 4.523933 2.771775 2.673565 11 H 3.507089 4.324992 3.718773 2.757360 3.183905 12 C 4.879013 5.850466 4.979769 3.877093 4.278431 13 H 5.066496 6.103284 4.928300 4.278447 4.895185 14 C 6.011118 6.934509 6.216838 4.878995 5.066464 15 H 6.934507 7.899588 7.038992 5.850449 6.103254 16 H 6.216840 7.038998 6.598065 4.979752 4.928268 6 7 8 9 10 6 C 0.000000 7 H 1.098087 0.000000 8 H 1.099753 1.762482 0.000000 9 C 1.548486 2.178025 2.160791 0.000000 10 H 2.178021 3.082426 2.514734 1.098087 0.000000 11 H 2.160789 2.514739 3.059270 1.099752 1.762482 12 C 2.540424 2.771779 2.757367 1.503686 2.140993 13 H 2.880843 2.673594 3.183941 2.209327 3.095815 14 C 3.592998 3.975898 3.507056 2.521099 2.647565 15 H 4.479990 4.693382 4.324958 3.511442 3.731554 16 H 3.896935 4.523913 3.718724 2.789258 2.460093 11 12 13 14 15 11 H 0.000000 12 C 2.142998 0.000000 13 H 2.554134 1.091925 0.000000 14 C 3.232155 1.333422 2.092596 0.000000 15 H 4.144390 2.118920 2.435827 1.086790 0.000000 16 H 3.552158 2.117819 3.075820 1.088537 1.849733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.994674 0.207409 0.149404 2 1 0 3.918786 -0.316206 0.379524 3 1 0 3.028197 1.294478 0.194907 4 6 0 1.878481 -0.444619 -0.177688 5 1 0 1.894142 -1.535985 -0.208891 6 6 0 0.558136 0.199699 -0.498039 7 1 0 0.670290 1.292009 -0.506708 8 1 0 0.236286 -0.091617 -1.508486 9 6 0 -0.558143 -0.199699 0.498058 10 1 0 -0.670293 -1.292009 0.506722 11 1 0 -0.236287 0.091614 1.508504 12 6 0 -1.878486 0.444618 0.177711 13 1 0 -1.894163 1.535983 0.208949 14 6 0 -2.994662 -0.207408 -0.149440 15 1 0 -3.918772 0.316207 -0.379574 16 1 0 -3.028185 -1.294475 -0.194989 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1767171 1.3373582 1.3176386 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5453625162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_631d_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.012767 0.000203 0.000243 Ang= -1.46 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=19629291. 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) = -234.611707209 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0103 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 -0.000026849 -0.000150019 -0.000067690 2 1 -0.000037954 -0.000000597 -0.000017030 3 1 -0.000050488 0.000003499 0.000032185 4 6 -0.000193835 0.000251253 0.000147210 5 1 0.000113378 -0.000031730 0.000018169 6 6 0.000323442 -0.000225567 -0.000255897 7 1 -0.000021337 0.000068377 0.000078878 8 1 -0.000066387 0.000000888 0.000048629 9 6 -0.000324712 0.000225928 0.000256524 10 1 0.000021588 -0.000068592 -0.000078828 11 1 0.000066521 -0.000000888 -0.000048259 12 6 0.000194009 -0.000251302 -0.000148693 13 1 -0.000113827 0.000031692 -0.000017848 14 6 0.000029749 0.000150382 0.000066835 15 1 0.000037487 0.000000298 0.000017629 16 1 0.000049215 -0.000003625 -0.000031812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324712 RMS 0.000130667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229901 RMS 0.000063682 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.01D-05 DEPred=-1.68D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.6672D-01 2.2115D-01 Trust test= 1.20D+00 RLast= 7.37D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01692 0.01703 Eigenvalues --- 0.03125 0.03197 0.03197 0.03223 0.04027 Eigenvalues --- 0.04030 0.05393 0.05419 0.09192 0.09334 Eigenvalues --- 0.12841 0.12907 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16877 0.21795 0.21943 Eigenvalues --- 0.22000 0.22035 0.27194 0.31456 0.33638 Eigenvalues --- 0.35279 0.35332 0.35426 0.35793 0.36368 Eigenvalues --- 0.36523 0.36645 0.36750 0.36804 0.37467 Eigenvalues --- 0.62874 0.69537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.88165901D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34958 -0.47000 0.12042 Iteration 1 RMS(Cart)= 0.00591667 RMS(Int)= 0.00001170 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R2 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R3 2.51980 0.00016 0.00016 -0.00004 0.00013 2.51993 R4 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R5 2.84156 0.00023 -0.00014 0.00037 0.00023 2.84179 R6 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R7 2.07823 -0.00006 0.00010 -0.00004 0.00007 2.07830 R8 2.92621 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R9 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R10 2.07823 -0.00006 0.00010 -0.00003 0.00007 2.07830 R11 2.84156 0.00023 -0.00014 0.00037 0.00023 2.84179 R12 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R13 2.51980 0.00016 0.00016 -0.00003 0.00013 2.51993 R14 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 R15 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 A1 2.03321 -0.00005 0.00011 -0.00016 -0.00005 2.03316 A2 2.12720 -0.00002 -0.00014 -0.00018 -0.00031 2.12689 A3 2.12276 0.00007 0.00003 0.00033 0.00036 2.12312 A4 2.07572 0.00011 -0.00043 0.00065 0.00022 2.07595 A5 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A6 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A7 1.91584 -0.00001 -0.00030 0.00010 -0.00020 1.91564 A8 1.91688 -0.00001 -0.00011 -0.00044 -0.00055 1.91633 A9 1.96646 -0.00005 0.00092 -0.00076 0.00016 1.96663 A10 1.86099 0.00002 -0.00078 0.00067 -0.00010 1.86088 A11 1.91270 0.00002 0.00016 0.00012 0.00028 1.91297 A12 1.88782 0.00003 0.00002 0.00039 0.00041 1.88822 A13 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A14 1.88782 0.00003 0.00002 0.00039 0.00041 1.88822 A15 1.96646 -0.00005 0.00092 -0.00076 0.00016 1.96663 A16 1.86099 0.00002 -0.00078 0.00067 -0.00010 1.86088 A17 1.91584 -0.00001 -0.00030 0.00010 -0.00020 1.91564 A18 1.91688 -0.00001 -0.00011 -0.00044 -0.00055 1.91633 A19 2.02059 -0.00011 0.00005 -0.00035 -0.00031 2.02029 A20 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18688 A21 2.07572 0.00011 -0.00043 0.00066 0.00022 2.07594 A22 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A23 2.12277 0.00007 0.00004 0.00032 0.00036 2.12313 A24 2.03320 -0.00005 0.00010 -0.00015 -0.00005 2.03315 D1 0.00637 0.00001 0.00003 0.00032 0.00035 0.00672 D2 3.13184 0.00003 0.00032 0.00231 0.00262 3.13446 D3 -3.14059 0.00000 0.00073 -0.00085 -0.00013 -3.14072 D4 -0.01512 0.00003 0.00101 0.00113 0.00215 -0.01297 D5 0.08402 -0.00005 -0.00484 -0.00647 -0.01131 0.07271 D6 2.12475 -0.00004 -0.00603 -0.00585 -0.01187 2.11287 D7 -2.05275 -0.00005 -0.00547 -0.00617 -0.01163 -2.06438 D8 -3.07324 -0.00003 -0.00457 -0.00453 -0.00910 -3.08234 D9 -1.03252 -0.00002 -0.00575 -0.00391 -0.00966 -1.04218 D10 1.07318 -0.00002 -0.00519 -0.00423 -0.00942 1.06376 D11 -1.00306 -0.00002 0.00036 -0.00029 0.00007 -1.00300 D12 1.01933 0.00003 -0.00048 0.00079 0.00032 1.01964 D13 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -1.11920 0.00005 -0.00084 0.00109 0.00026 -1.11895 D16 1.00306 0.00002 -0.00037 0.00033 -0.00005 1.00301 D17 1.11920 -0.00005 0.00082 -0.00107 -0.00024 1.11896 D18 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D19 -1.01933 -0.00003 0.00046 -0.00075 -0.00030 -1.01963 D20 -1.07321 0.00002 0.00522 0.00421 0.00943 -1.06379 D21 2.05269 0.00005 0.00548 0.00620 0.01167 2.06436 D22 3.07321 0.00003 0.00459 0.00451 0.00910 3.08231 D23 -0.08407 0.00005 0.00485 0.00650 0.01135 -0.07272 D24 1.03248 0.00002 0.00578 0.00389 0.00967 1.04215 D25 -2.12480 0.00004 0.00604 0.00588 0.01192 -2.11289 D26 -3.13182 -0.00003 -0.00029 -0.00237 -0.00266 -3.13448 D27 0.01514 -0.00003 -0.00102 -0.00114 -0.00216 0.01298 D28 -0.00637 -0.00001 -0.00003 -0.00033 -0.00035 -0.00672 D29 3.14059 0.00000 -0.00075 0.00090 0.00015 3.14074 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015655 0.001800 NO RMS Displacement 0.005915 0.001200 NO Predicted change in Energy=-2.360493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996864 -0.225014 0.136287 2 1 0 -3.922341 0.283897 0.392401 3 1 0 -3.029316 -1.312926 0.120411 4 6 0 -1.880634 0.445899 -0.150251 5 1 0 -1.897585 1.537252 -0.120076 6 6 0 -0.558940 -0.177496 -0.505156 7 1 0 -0.667558 -1.268467 -0.566213 8 1 0 -0.241928 0.163334 -1.501587 9 6 0 0.558946 0.177476 0.505229 10 1 0 0.667556 1.268448 0.566288 11 1 0 0.241933 -0.163357 1.501659 12 6 0 1.880642 -0.445905 0.150319 13 1 0 1.897614 -1.537258 0.120163 14 6 0 2.996862 0.225017 -0.136235 15 1 0 3.922347 -0.283885 -0.392341 16 1 0 3.029313 1.312930 -0.120367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086781 0.000000 3 H 1.088512 1.849681 0.000000 4 C 1.333491 2.118793 2.118064 0.000000 5 H 2.092778 2.435809 3.076063 1.091902 0.000000 6 C 2.521345 3.511546 2.789855 1.503812 2.209211 7 H 2.647257 3.731271 2.459945 2.140941 3.095814 8 H 3.228485 4.140914 3.546794 2.142734 2.556838 9 C 3.597486 4.483970 3.904485 2.540325 2.876550 10 H 3.980365 4.697524 4.530912 2.771874 2.668951 11 H 3.515373 4.332628 3.732348 2.757769 3.177992 12 C 4.882526 5.853702 4.986011 3.877222 4.275631 13 H 5.067362 6.104310 4.932034 4.275651 4.890180 14 C 6.016773 6.939618 6.224625 4.882515 5.067330 15 H 6.939625 7.904260 7.046095 5.853697 6.104283 16 H 6.224625 7.046087 6.607578 4.986002 4.932002 6 7 8 9 10 6 C 0.000000 7 H 1.098064 0.000000 8 H 1.099789 1.762425 0.000000 9 C 1.548080 2.177855 2.160767 0.000000 10 H 2.177852 3.082374 2.514866 1.098064 0.000000 11 H 2.160765 2.514863 3.059467 1.099789 1.762424 12 C 2.540325 2.771886 2.757766 1.503810 2.140938 13 H 2.876567 2.668983 3.178007 2.209213 3.095813 14 C 3.597479 3.980371 3.515360 2.521343 2.647254 15 H 4.483969 4.697538 4.332623 3.511546 3.731269 16 H 3.904484 4.530922 3.732340 2.789864 2.459953 11 12 13 14 15 11 H 0.000000 12 C 2.142737 0.000000 13 H 2.556837 1.091901 0.000000 14 C 3.228493 1.333491 2.092774 0.000000 15 H 4.140919 2.118794 2.435805 1.086782 0.000000 16 H 3.546813 2.118070 3.076064 1.088512 1.849675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.997671 0.204557 0.150089 2 1 0 3.921240 -0.323388 0.372320 3 1 0 3.034155 1.291063 0.205150 4 6 0 1.878980 -0.442117 -0.179368 5 1 0 1.891886 -1.533171 -0.220395 6 6 0 0.559627 0.207972 -0.492647 7 1 0 0.672290 1.300194 -0.482484 8 1 0 0.241415 -0.066009 -1.509117 9 6 0 -0.559628 -0.207961 0.492655 10 1 0 -0.672284 -1.300183 0.482495 11 1 0 -0.241415 0.066024 1.509124 12 6 0 -1.878984 0.442115 0.179371 13 1 0 -1.891910 1.533169 0.220416 14 6 0 -2.997665 -0.204567 -0.150102 15 1 0 -3.921242 0.323369 -0.372326 16 1 0 -3.034148 -1.291073 -0.205172 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2484567 1.3356764 1.3154855 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5129525086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_631d_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006348 0.000076 0.000148 Ang= -0.73 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611710843 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0103 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 0.000032941 -0.000043302 -0.000062993 2 1 -0.000041925 -0.000006657 0.000026559 3 1 -0.000025702 -0.000003784 0.000021503 4 6 -0.000221551 0.000126472 0.000048504 5 1 0.000079386 -0.000015170 0.000010072 6 6 0.000174592 -0.000180904 -0.000215638 7 1 -0.000015225 0.000051044 0.000054631 8 1 -0.000033199 0.000017608 0.000052401 9 6 -0.000175909 0.000181659 0.000215196 10 1 0.000015252 -0.000051027 -0.000054590 11 1 0.000033752 -0.000017750 -0.000052435 12 6 0.000222692 -0.000127014 -0.000047731 13 1 -0.000079975 0.000015086 -0.000010468 14 6 -0.000030831 0.000043748 0.000063530 15 1 0.000041195 0.000006287 -0.000026862 16 1 0.000024507 0.000003705 -0.000021679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222692 RMS 0.000092396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190558 RMS 0.000045102 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.63D-06 DEPred=-2.36D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 5.6672D-01 1.1095D-01 Trust test= 1.54D+00 RLast= 3.70D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01703 0.01753 Eigenvalues --- 0.03139 0.03197 0.03197 0.03304 0.04026 Eigenvalues --- 0.04028 0.05311 0.05391 0.09195 0.09337 Eigenvalues --- 0.12843 0.12902 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16022 0.16130 0.21753 0.21943 Eigenvalues --- 0.22000 0.22057 0.27538 0.31456 0.32365 Eigenvalues --- 0.35096 0.35332 0.35426 0.35445 0.36368 Eigenvalues --- 0.36414 0.36645 0.36702 0.36804 0.37793 Eigenvalues --- 0.62874 0.68513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.09465042D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47597 -0.41900 -0.16582 0.10885 Iteration 1 RMS(Cart)= 0.00288845 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 0.00004 0.00003 0.00008 0.00011 2.05383 R2 2.05699 0.00000 -0.00003 0.00002 -0.00001 2.05698 R3 2.51993 0.00005 0.00030 -0.00027 0.00002 2.51996 R4 2.06340 -0.00002 -0.00010 0.00003 -0.00006 2.06333 R5 2.84179 0.00019 0.00060 0.00012 0.00073 2.84252 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07487 R7 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07815 R8 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07487 R10 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07815 R11 2.84179 0.00019 0.00060 0.00012 0.00073 2.84252 R12 2.06339 -0.00002 -0.00010 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00027 0.00002 2.51996 R14 2.05372 0.00004 0.00003 0.00008 0.00011 2.05383 R15 2.05699 0.00000 -0.00003 0.00002 -0.00001 2.05698 A1 2.03316 -0.00004 -0.00026 -0.00002 -0.00028 2.03289 A2 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A3 2.12312 0.00002 0.00033 -0.00011 0.00022 2.12334 A4 2.07595 0.00008 0.00046 0.00013 0.00059 2.07654 A5 2.18688 0.00000 0.00010 -0.00010 0.00000 2.18688 A6 2.02028 -0.00008 -0.00055 -0.00004 -0.00059 2.01969 A7 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A8 1.91633 -0.00001 -0.00018 -0.00024 -0.00041 1.91591 A9 1.96663 -0.00001 -0.00005 -0.00011 -0.00015 1.96647 A10 1.86088 0.00002 0.00029 0.00025 0.00054 1.86142 A11 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A12 1.88822 0.00000 0.00008 0.00008 0.00016 1.88838 A13 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A14 1.88822 0.00000 0.00008 0.00008 0.00016 1.88838 A15 1.96663 -0.00001 -0.00005 -0.00011 -0.00015 1.96647 A16 1.86088 0.00002 0.00029 0.00025 0.00054 1.86142 A17 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A18 1.91633 -0.00001 -0.00018 -0.00024 -0.00042 1.91591 A19 2.02029 -0.00008 -0.00055 -0.00004 -0.00060 2.01969 A20 2.18688 0.00000 0.00010 -0.00010 0.00000 2.18688 A21 2.07594 0.00008 0.00046 0.00013 0.00060 2.07654 A22 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A23 2.12313 0.00002 0.00032 -0.00011 0.00021 2.12334 A24 2.03315 -0.00004 -0.00025 -0.00001 -0.00027 2.03288 D1 0.00672 -0.00001 -0.00005 -0.00006 -0.00011 0.00661 D2 3.13446 -0.00002 0.00077 -0.00096 -0.00019 3.13427 D3 -3.14072 0.00002 0.00009 0.00072 0.00081 -3.13991 D4 -0.01297 0.00001 0.00090 -0.00018 0.00073 -0.01225 D5 0.07271 -0.00002 -0.00490 -0.00056 -0.00546 0.06725 D6 2.11287 0.00000 -0.00480 -0.00036 -0.00516 2.10771 D7 -2.06438 -0.00001 -0.00485 -0.00050 -0.00535 -2.06973 D8 -3.08234 -0.00003 -0.00409 -0.00143 -0.00553 -3.08787 D9 -1.04218 -0.00001 -0.00400 -0.00123 -0.00523 -1.04740 D10 1.06376 -0.00002 -0.00405 -0.00137 -0.00542 1.05834 D11 -1.00300 -0.00002 -0.00027 -0.00001 -0.00028 -1.00328 D12 1.01964 0.00002 0.00020 0.00031 0.00051 1.02015 D13 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D15 -1.11895 0.00003 0.00046 0.00032 0.00078 -1.11817 D16 1.00301 0.00002 0.00026 0.00000 0.00026 1.00328 D17 1.11896 -0.00003 -0.00047 -0.00032 -0.00079 1.11816 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01963 -0.00002 -0.00020 -0.00032 -0.00052 -1.02015 D20 -1.06379 0.00002 0.00405 0.00139 0.00545 -1.05834 D21 2.06436 0.00001 0.00487 0.00050 0.00536 2.06972 D22 3.08231 0.00003 0.00410 0.00145 0.00555 3.08787 D23 -0.07272 0.00002 0.00491 0.00056 0.00547 -0.06726 D24 1.04215 0.00001 0.00400 0.00125 0.00525 1.04740 D25 -2.11289 0.00000 0.00481 0.00035 0.00517 -2.10772 D26 -3.13448 0.00002 -0.00077 0.00099 0.00021 -3.13427 D27 0.01298 -0.00001 -0.00091 0.00018 -0.00073 0.01225 D28 -0.00672 0.00001 0.00005 0.00006 0.00012 -0.00661 D29 3.14074 -0.00002 -0.00009 -0.00074 -0.00083 3.13991 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007636 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-7.048990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998417 -0.225217 0.135032 2 1 0 -3.923637 0.283991 0.391740 3 1 0 -3.032041 -1.313056 0.117146 4 6 0 -1.881213 0.445244 -0.148814 5 1 0 -1.896411 1.536515 -0.116051 6 6 0 -0.559503 -0.178809 -0.504129 7 1 0 -0.668123 -1.269836 -0.562453 8 1 0 -0.244160 0.160252 -1.501607 9 6 0 0.559510 0.178802 0.504197 10 1 0 0.668130 1.269830 0.562521 11 1 0 0.244166 -0.160258 1.501675 12 6 0 1.881219 -0.445251 0.148885 13 1 0 1.896418 -1.536522 0.116123 14 6 0 2.998423 0.225208 -0.134966 15 1 0 3.923641 -0.284000 -0.391678 16 1 0 3.032047 1.313048 -0.117088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086841 0.000000 3 H 1.088506 1.849569 0.000000 4 C 1.333504 2.118891 2.118197 0.000000 5 H 2.093121 2.436455 3.076376 1.091868 0.000000 6 C 2.521702 3.512002 2.790330 1.504196 2.209131 7 H 2.647261 3.731386 2.460048 2.141071 3.095735 8 H 3.226934 4.139882 3.544472 2.142711 2.558085 9 C 3.599772 4.485790 3.908285 2.540579 2.873958 10 H 3.982647 4.699507 4.534416 2.772199 2.666167 11 H 3.519415 4.335884 3.738903 2.758257 3.174609 12 C 4.884614 5.855521 4.989410 3.877821 4.274117 13 H 5.067474 6.104365 4.933523 4.274118 4.887025 14 C 6.019790 6.942318 6.228668 4.884613 5.067473 15 H 6.942317 7.906714 7.049778 5.855519 6.104363 16 H 6.228669 7.049780 6.612447 4.989410 4.933522 6 7 8 9 10 6 C 0.000000 7 H 1.097971 0.000000 8 H 1.099712 1.762642 0.000000 9 C 1.548159 2.177930 2.160898 0.000000 10 H 2.177930 3.082376 2.514768 1.097972 0.000000 11 H 2.160898 2.514769 3.059558 1.099712 1.762642 12 C 2.540580 2.772199 2.758260 1.504196 2.141071 13 H 2.873960 2.666169 3.174613 2.209132 3.095735 14 C 3.599771 3.982645 3.519414 2.521702 2.647261 15 H 4.485788 4.699503 4.335882 3.512002 3.731385 16 H 3.908282 4.534412 3.738899 2.790331 2.460049 11 12 13 14 15 11 H 0.000000 12 C 2.142710 0.000000 13 H 2.558085 1.091868 0.000000 14 C 3.226935 1.333504 2.093120 0.000000 15 H 4.139884 2.118891 2.436454 1.086841 0.000000 16 H 3.544475 2.118198 3.076376 1.088506 1.849568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.999267 0.203141 0.150331 2 1 0 3.922426 -0.326743 0.369928 3 1 0 3.037197 1.289342 0.210113 4 6 0 1.879462 -0.440930 -0.180488 5 1 0 1.890339 -1.531809 -0.225680 6 6 0 0.560286 0.212110 -0.490192 7 1 0 0.673229 1.304080 -0.470528 8 1 0 0.243755 -0.053658 -1.509281 9 6 0 -0.560286 -0.212111 0.490192 10 1 0 -0.673230 -1.304081 0.470528 11 1 0 -0.243755 0.053656 1.509281 12 6 0 -1.879462 0.440930 0.180491 13 1 0 -1.890340 1.531808 0.225685 14 6 0 -2.999267 -0.203140 -0.150333 15 1 0 -3.922425 0.326745 -0.369933 16 1 0 -3.037197 -1.289340 -0.210122 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778033 1.3346986 1.3142988 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4834448910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_631d_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003096 0.000032 0.000075 Ang= -0.35 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611711664 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0103 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 0.000014362 0.000015066 0.000008212 2 1 -0.000008740 -0.000006460 -0.000004255 3 1 -0.000003010 -0.000004512 -0.000005353 4 6 -0.000019185 -0.000006738 0.000029029 5 1 0.000008041 0.000003168 -0.000009659 6 6 0.000012184 -0.000012465 -0.000033336 7 1 -0.000001971 0.000005301 0.000005631 8 1 0.000006983 0.000000492 0.000002496 9 6 -0.000012209 0.000012422 0.000033686 10 1 0.000001974 -0.000005353 -0.000005652 11 1 -0.000007082 -0.000000440 -0.000002443 12 6 0.000019327 0.000006720 -0.000029621 13 1 -0.000008156 -0.000003159 0.000009858 14 6 -0.000014144 -0.000014859 -0.000008587 15 1 0.000008732 0.000006363 0.000004461 16 1 0.000002893 0.000004454 0.000005532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033686 RMS 0.000012393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014631 RMS 0.000006171 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.21D-07 DEPred=-7.05D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.88D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01704 0.01769 Eigenvalues --- 0.03139 0.03197 0.03197 0.03350 0.04028 Eigenvalues --- 0.04033 0.04845 0.05392 0.09220 0.09336 Eigenvalues --- 0.12841 0.12928 0.14600 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16096 0.21604 0.21944 Eigenvalues --- 0.22000 0.22046 0.27270 0.30146 0.31456 Eigenvalues --- 0.35056 0.35332 0.35415 0.35426 0.36368 Eigenvalues --- 0.36423 0.36645 0.36705 0.36804 0.37863 Eigenvalues --- 0.62874 0.68087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.96185129D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90283 0.19614 -0.12952 0.02658 0.00397 Iteration 1 RMS(Cart)= 0.00007602 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R2 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R3 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R6 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R8 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R9 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R11 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 2.03289 -0.00001 -0.00003 -0.00003 -0.00005 2.03283 A2 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A3 2.12334 0.00000 0.00004 -0.00006 -0.00002 2.12332 A4 2.07654 0.00001 0.00007 0.00001 0.00009 2.07662 A5 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A6 2.01969 -0.00001 -0.00004 -0.00003 -0.00008 2.01961 A7 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A8 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A9 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A10 1.86142 0.00000 0.00008 0.00000 0.00008 1.86150 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A12 1.88838 0.00000 0.00000 -0.00002 -0.00002 1.88837 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A14 1.88838 0.00000 0.00000 -0.00002 -0.00002 1.88837 A15 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A16 1.86142 0.00000 0.00008 0.00000 0.00008 1.86150 A17 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A18 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A19 2.01969 -0.00001 -0.00004 -0.00004 -0.00008 2.01961 A20 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A22 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A23 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A24 2.03288 -0.00001 -0.00003 -0.00003 -0.00005 2.03283 D1 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D2 3.13427 0.00001 0.00016 0.00004 0.00020 3.13447 D3 -3.13991 -0.00001 -0.00015 -0.00009 -0.00024 -3.14015 D4 -0.01225 0.00000 0.00001 -0.00005 -0.00005 -0.01229 D5 0.06725 -0.00001 0.00004 -0.00008 -0.00004 0.06721 D6 2.10771 0.00000 0.00015 -0.00006 0.00009 2.10780 D7 -2.06973 0.00000 0.00010 -0.00004 0.00006 -2.06967 D8 -3.08787 0.00000 0.00020 -0.00004 0.00015 -3.08771 D9 -1.04740 0.00001 0.00030 -0.00002 0.00028 -1.04712 D10 1.05834 0.00000 0.00026 0.00000 0.00026 1.05860 D11 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D12 1.02015 0.00000 0.00004 -0.00007 -0.00003 1.02012 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11817 0.00000 0.00010 -0.00002 0.00008 -1.11809 D16 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D17 1.11816 0.00000 -0.00010 0.00002 -0.00008 1.11809 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02015 0.00000 -0.00004 0.00007 0.00003 -1.02012 D20 -1.05834 0.00000 -0.00026 0.00000 -0.00026 -1.05860 D21 2.06972 0.00000 -0.00010 0.00004 -0.00006 2.06966 D22 3.08787 0.00000 -0.00020 0.00004 -0.00016 3.08771 D23 -0.06726 0.00001 -0.00004 0.00008 0.00004 -0.06721 D24 1.04740 -0.00001 -0.00031 0.00002 -0.00028 1.04712 D25 -2.10772 0.00000 -0.00015 0.00006 -0.00008 -2.10780 D26 -3.13427 -0.00001 -0.00017 -0.00004 -0.00021 -3.13447 D27 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D28 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D29 3.13991 0.00001 0.00015 0.00009 0.00025 3.14016 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.471537D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4757 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8652 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6585 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9769 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2992 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7195 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7473 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7737 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6706 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6517 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.611 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1964 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.611 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1964 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6706 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6517 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7473 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7736 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7196 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2992 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9768 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8652 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6586 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4756 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.3786 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.5806 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9036 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.7016 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.8531 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.7631 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.5867 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.9218 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.0117 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6384 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.4837 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.4502 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9999 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9999 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0662 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4835 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0661 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9999 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4504 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6384 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5864 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 176.9217 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -3.8535 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 60.0117 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -120.7635 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5802 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7016 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3785 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998417 -0.225217 0.135032 2 1 0 -3.923637 0.283991 0.391740 3 1 0 -3.032041 -1.313056 0.117146 4 6 0 -1.881213 0.445244 -0.148814 5 1 0 -1.896411 1.536515 -0.116051 6 6 0 -0.559503 -0.178809 -0.504129 7 1 0 -0.668123 -1.269836 -0.562453 8 1 0 -0.244160 0.160252 -1.501607 9 6 0 0.559510 0.178802 0.504197 10 1 0 0.668130 1.269830 0.562521 11 1 0 0.244166 -0.160258 1.501675 12 6 0 1.881219 -0.445251 0.148885 13 1 0 1.896418 -1.536522 0.116123 14 6 0 2.998423 0.225208 -0.134966 15 1 0 3.923641 -0.284000 -0.391678 16 1 0 3.032047 1.313048 -0.117088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086841 0.000000 3 H 1.088506 1.849569 0.000000 4 C 1.333504 2.118891 2.118197 0.000000 5 H 2.093121 2.436455 3.076376 1.091868 0.000000 6 C 2.521702 3.512002 2.790330 1.504196 2.209131 7 H 2.647261 3.731386 2.460048 2.141071 3.095735 8 H 3.226934 4.139882 3.544472 2.142711 2.558085 9 C 3.599772 4.485790 3.908285 2.540579 2.873958 10 H 3.982647 4.699507 4.534416 2.772199 2.666167 11 H 3.519415 4.335884 3.738903 2.758257 3.174609 12 C 4.884614 5.855521 4.989410 3.877821 4.274117 13 H 5.067474 6.104365 4.933523 4.274118 4.887025 14 C 6.019790 6.942318 6.228668 4.884613 5.067473 15 H 6.942317 7.906714 7.049778 5.855519 6.104363 16 H 6.228669 7.049780 6.612447 4.989410 4.933522 6 7 8 9 10 6 C 0.000000 7 H 1.097971 0.000000 8 H 1.099712 1.762642 0.000000 9 C 1.548159 2.177930 2.160898 0.000000 10 H 2.177930 3.082376 2.514768 1.097972 0.000000 11 H 2.160898 2.514769 3.059558 1.099712 1.762642 12 C 2.540580 2.772199 2.758260 1.504196 2.141071 13 H 2.873960 2.666169 3.174613 2.209132 3.095735 14 C 3.599771 3.982645 3.519414 2.521702 2.647261 15 H 4.485788 4.699503 4.335882 3.512002 3.731385 16 H 3.908282 4.534412 3.738899 2.790331 2.460049 11 12 13 14 15 11 H 0.000000 12 C 2.142710 0.000000 13 H 2.558085 1.091868 0.000000 14 C 3.226935 1.333504 2.093120 0.000000 15 H 4.139884 2.118891 2.436454 1.086841 0.000000 16 H 3.544475 2.118198 3.076376 1.088506 1.849568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.999267 0.203141 0.150331 2 1 0 3.922426 -0.326743 0.369928 3 1 0 3.037197 1.289342 0.210113 4 6 0 1.879462 -0.440930 -0.180488 5 1 0 1.890339 -1.531809 -0.225680 6 6 0 0.560286 0.212110 -0.490192 7 1 0 0.673229 1.304080 -0.470528 8 1 0 0.243755 -0.053658 -1.509281 9 6 0 -0.560286 -0.212111 0.490192 10 1 0 -0.673230 -1.304081 0.470528 11 1 0 -0.243755 0.053656 1.509281 12 6 0 -1.879462 0.440930 0.180491 13 1 0 -1.890340 1.531808 0.225685 14 6 0 -2.999267 -0.203140 -0.150333 15 1 0 -3.922425 0.326745 -0.369933 16 1 0 -3.037197 -1.289340 -0.210122 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778033 1.3346986 1.3142988 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24362 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76286 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30463 1.30963 1.33676 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60923 1.62169 Alpha virt. eigenvalues -- 1.67720 1.71129 1.75442 1.85541 1.90203 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23354 2.25379 Alpha virt. eigenvalues -- 2.34891 2.35734 2.41828 2.46362 2.51936 Alpha virt. eigenvalues -- 2.59873 2.61719 2.78460 2.78808 2.85135 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007048 0.365375 0.368720 0.685003 -0.047491 -0.032352 2 H 0.365375 0.568447 -0.043778 -0.024693 -0.008205 0.004904 3 H 0.368720 -0.043778 0.574892 -0.035268 0.006120 -0.012404 4 C 0.685003 -0.024693 -0.035268 4.770345 0.367102 0.388350 5 H -0.047491 -0.008205 0.006120 0.367102 0.610168 -0.056902 6 C -0.032352 0.004904 -0.012404 0.388350 -0.056902 5.054555 7 H -0.006769 0.000054 0.007085 -0.037931 0.005400 0.367800 8 H 0.000818 -0.000207 0.000154 -0.032398 -0.001956 0.363114 9 C -0.001593 -0.000103 0.000191 -0.041027 -0.002107 0.351914 10 H 0.000082 0.000005 0.000020 -0.002063 0.004042 -0.038444 11 H 0.001650 -0.000051 0.000066 0.000499 -0.000168 -0.043985 12 C -0.000045 0.000002 -0.000008 0.003959 0.000030 -0.041027 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001593 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006769 0.000818 -0.001593 0.000082 0.001650 -0.000045 2 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 3 H 0.007085 0.000154 0.000191 0.000020 0.000066 -0.000008 4 C -0.037931 -0.032398 -0.041027 -0.002063 0.000499 0.003959 5 H 0.005400 -0.001956 -0.002107 0.004042 -0.000168 0.000030 6 C 0.367800 0.363114 0.351914 -0.038444 -0.043985 -0.041027 7 H 0.597681 -0.035502 -0.038444 0.005349 -0.004589 -0.002063 8 H -0.035502 0.596248 -0.043985 -0.004589 0.006297 0.000499 9 C -0.038444 -0.043985 5.054555 0.367800 0.363114 0.388350 10 H 0.005349 -0.004589 0.367800 0.597681 -0.035502 -0.037931 11 H -0.004589 0.006297 0.363114 -0.035502 0.596248 -0.032398 12 C -0.002063 0.000499 0.388350 -0.037931 -0.032398 4.770345 13 H 0.004042 -0.000168 -0.056902 0.005400 -0.001956 0.367102 14 C 0.000082 0.001650 -0.032352 -0.006769 0.000818 0.685003 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024693 16 H 0.000020 0.000066 -0.012404 0.007085 0.000154 -0.035268 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 -0.000103 0.000191 7 H 0.004042 0.000082 0.000005 0.000020 8 H -0.000168 0.001650 -0.000051 0.000066 9 C -0.056902 -0.032352 0.004904 -0.012404 10 H 0.005400 -0.006769 0.000054 0.007085 11 H -0.001956 0.000818 -0.000207 0.000154 12 C 0.367102 0.685003 -0.024693 -0.035268 13 H 0.610168 -0.047491 -0.008205 0.006120 14 C -0.047491 5.007048 0.365375 0.368720 15 H -0.008205 0.365375 0.568447 -0.043779 16 H 0.006120 0.368720 -0.043779 0.574892 Mulliken charges: 1 1 C -0.340444 2 H 0.138251 3 H 0.134211 4 C -0.041857 5 H 0.123963 6 C -0.301911 7 H 0.137778 8 H 0.150011 9 C -0.301911 10 H 0.137778 11 H 0.150010 12 C -0.041857 13 H 0.123963 14 C -0.340444 15 H 0.138251 16 H 0.134211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067983 4 C 0.082106 6 C -0.014122 9 C -0.014123 12 C 0.082106 14 C -0.067983 Electronic spatial extent (au): = 926.3089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3825 YY= -35.8018 ZZ= -40.5338 XY= -0.1568 XZ= 1.1416 YZ= 0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4376 ZZ= -2.2944 XY= -0.1568 XZ= 1.1416 YZ= 0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5839 YYYY= -100.4454 ZZZZ= -83.7551 XXXY= -8.2902 XXXZ= 27.2983 YYYX= 1.2009 YYYZ= 0.9522 ZZZX= -0.3432 ZZZY= 0.9018 XXYY= -187.1112 XXZZ= -215.9196 YYZZ= -33.4063 XXYZ= 0.2068 YYXZ= 0.4440 ZZXY= -0.0971 N-N= 2.114834448910D+02 E-N=-9.649334470332D+02 KE= 2.322230624213D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d)|C6H10|JP1713|17-Ja n-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-2.9984174295,-0.2252165076,0.135031572 8|H,-3.923636923,0.2839911778,0.3917399887|H,-3.0320412087,-1.31305596 33,0.1171460117|C,-1.881212758,0.4452437828,-0.1488143676|H,-1.8964110 383,1.5365145487,-0.1160505856|C,-0.5595034264,-0.1788085733,-0.504128 9644|H,-0.6681226571,-1.2698363089,-0.5624533205|H,-0.2441603231,0.160 2524754,-1.5016073443|C,0.5595097347,0.1788024837,0.5041970142|H,0.668 1296749,1.2698302512,0.5625207284|H,0.2441658192,-0.1602576635,1.50167 53832|C,1.8812188475,-0.4452511682,0.1488854547|H,1.8964179513,-1.5365 219791,0.1161228347|C,2.9984226332,0.2252081511,-0.1349659413|H,3.9236 409258,-0.2839998883,-0.3916781907|H,3.0320469975,1.3130478214,-0.1170 875539||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117117|RMSD=7.506e -009|RMSF=1.239e-005|Dipole=-0.000001,0.0000002,-0.0000025|Quadrupole= -0.1056816,1.8403003,-1.7346187,-0.0634395,-0.8543641,-0.0757835|PG=C0 1 [X(C6H10)]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 17 15:11:08 2016.