Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9592. 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_321g_op t.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18682 0.80234 0.2466 H 0.54347 -0.20647 0.2466 H 0.54349 1.30674 1.12025 C -1.35318 0.80236 0.2466 H -1.70986 0.29813 -0.62715 C -1.8665 2.25429 0.24688 H -1.50975 2.75866 1.12052 H -1.51003 2.75881 -0.62678 C -3.4065 2.25412 0.24714 H -3.76325 1.75147 -0.62749 H -3.76296 1.74788 1.11981 C -3.91999 3.70599 0.25021 H -3.56365 4.20848 1.12509 C -3.40636 4.4348 -1.00542 H -4.0594 5.25024 -1.23669 H -3.3824 3.75235 -1.82919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4773 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4723 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.464 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9889 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 59.9889 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -59.9907 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 60.0137 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -179.99 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -179.9907 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -59.9863 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 60.01 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.11 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 59.89 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.89 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.887 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.113 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 59.887 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 59.887 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.887 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.113 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -60.0287 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 59.9713 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 179.9713 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -60.0287 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 59.9713 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 179.9713 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 155.7483 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 35.7483 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -84.2517 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 155.7483 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.186817 0.802343 0.246603 2 1 0 0.543471 -0.206467 0.246603 3 1 0 0.543489 1.306741 1.120254 4 6 0 -1.353183 0.802362 0.246603 5 1 0 -1.709856 0.298132 -0.627146 6 6 0 -1.866498 2.254294 0.246884 7 1 0 -1.509745 2.758665 1.120519 8 1 0 -1.510033 2.758810 -0.626784 9 6 0 -3.406498 2.254120 0.247137 10 1 0 -3.763252 1.751473 -0.627490 11 1 0 -3.762964 1.747882 1.119809 12 6 0 -3.919995 3.705985 0.250206 13 1 0 -3.563654 4.208485 1.125086 14 6 0 -3.406355 4.434798 -1.005423 15 1 0 -4.059400 5.250240 -1.236694 16 1 0 -3.382398 3.752346 -1.829186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468915 3.024610 1.070000 0.000000 6 C 2.514809 3.444314 2.732887 1.540000 2.148263 7 H 2.732992 3.710988 2.514728 2.148339 3.024665 8 H 2.733105 3.711138 3.062286 2.148277 2.468777 9 C 3.875509 4.653681 4.154788 2.514698 2.732921 10 H 4.155470 4.810970 4.669092 2.733730 2.515678 11 H 4.154191 4.809091 4.328990 2.731949 3.060863 12 C 5.029617 5.935472 5.141600 3.875508 4.155469 13 H 5.141942 6.093604 5.028794 4.154466 4.668805 14 C 5.260531 6.221739 5.468503 4.356338 4.487004 15 H 6.325687 7.291245 6.503306 5.413631 5.515005 16 H 5.074516 5.949248 5.485688 4.138722 4.021677 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024609 2.468142 1.070000 0.000000 11 H 2.148263 2.469550 3.024610 1.070000 1.747303 12 C 2.514809 2.732062 2.733893 1.540000 2.148263 13 H 2.733210 2.514069 3.063980 2.148263 3.024611 14 C 2.948564 3.305478 2.558974 2.514809 2.733210 15 H 3.998189 4.273774 3.616420 3.406578 3.563735 16 H 2.975261 3.632491 2.436932 2.560543 2.364871 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.468667 1.070000 0.000000 14 C 3.444314 1.540000 2.148263 0.000000 15 H 4.231725 2.148263 2.628503 1.070000 0.000000 16 H 3.585984 2.148263 2.994770 1.070000 1.747303 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 -2.868875 -0.589584 0.102156 2 1 0 -3.811461 -0.245318 -0.269210 3 1 0 -2.912499 -0.667351 1.168434 4 6 0 -1.765205 0.408288 -0.295038 5 1 0 -1.721451 0.485909 -1.361322 6 6 0 -0.408628 -0.087057 0.239691 7 1 0 -0.452326 -0.164868 1.305963 8 1 0 -0.189025 -1.046823 -0.179263 9 6 0 0.694873 0.911053 -0.157376 10 1 0 0.739894 0.987381 -1.223700 11 1 0 0.474246 1.871299 0.259939 12 6 0 2.051114 0.417272 0.379644 13 1 0 2.006250 0.341424 1.446009 14 6 0 2.368312 -0.965084 -0.220419 15 1 0 3.426439 -1.123759 -0.210896 16 1 0 2.010391 -1.007220 -1.227899 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5249443 1.5612912 1.4555758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3736170731 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722557. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.477208620 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0030 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20759 -11.20684 -11.18816 -11.18569 -11.17186 Alpha occ. eigenvalues -- -11.16637 -1.09840 -1.02357 -0.94553 -0.86963 Alpha occ. eigenvalues -- -0.77937 -0.77286 -0.65553 -0.60359 -0.58793 Alpha occ. eigenvalues -- -0.54832 -0.53852 -0.50578 -0.48546 -0.48162 Alpha occ. eigenvalues -- -0.46413 -0.34164 -0.32847 Alpha virt. eigenvalues -- 0.07456 0.08459 0.27161 0.29288 0.30016 Alpha virt. eigenvalues -- 0.32828 0.34291 0.34442 0.35329 0.37316 Alpha virt. eigenvalues -- 0.38046 0.40666 0.42190 0.43989 0.44679 Alpha virt. eigenvalues -- 0.47923 0.50871 0.89594 0.91625 0.92896 Alpha virt. eigenvalues -- 0.95359 0.98342 0.99923 1.01252 1.02634 Alpha virt. eigenvalues -- 1.03908 1.05181 1.06332 1.08475 1.11476 Alpha virt. eigenvalues -- 1.14989 1.20473 1.22574 1.29271 1.33457 Alpha virt. eigenvalues -- 1.36735 1.37131 1.38027 1.40378 1.41652 Alpha virt. eigenvalues -- 1.44144 1.45123 1.45630 1.49249 1.58173 Alpha virt. eigenvalues -- 1.80103 1.91935 2.03827 2.18754 2.29650 Alpha virt. eigenvalues -- 2.57062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367478 0.369310 0.368298 0.465040 -0.047650 -0.092850 2 H 0.369310 0.504580 -0.038061 -0.047620 -0.002520 0.003840 3 H 0.368298 -0.038061 0.512359 -0.053718 0.003260 -0.003381 4 C 0.465040 -0.047620 -0.053718 5.433231 0.371545 0.229122 5 H -0.047650 -0.002520 0.003260 0.371545 0.504395 -0.062156 6 C -0.092850 0.003840 -0.003381 0.229122 -0.062156 5.552183 7 H -0.001656 -0.000020 0.002509 -0.044561 0.003211 0.379858 8 H -0.008098 0.000029 0.000303 -0.037955 0.001153 0.387840 9 C 0.004798 -0.000091 -0.000043 -0.081030 -0.000684 0.213304 10 H -0.000006 0.000001 0.000001 -0.001862 0.002508 -0.044314 11 H 0.000021 0.000000 0.000005 -0.000057 0.000222 -0.041390 12 C -0.000100 0.000001 -0.000001 0.005349 -0.000065 -0.085126 13 H 0.000004 0.000000 0.000000 -0.000204 0.000002 0.003615 14 C -0.000017 0.000000 0.000000 0.000275 -0.000006 -0.009754 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000178 16 H 0.000003 0.000000 0.000000 -0.000100 0.000004 0.000061 7 8 9 10 11 12 1 C -0.001656 -0.008098 0.004798 -0.000006 0.000021 -0.000100 2 H -0.000020 0.000029 -0.000091 0.000001 0.000000 0.000001 3 H 0.002509 0.000303 -0.000043 0.000001 0.000005 -0.000001 4 C -0.044561 -0.037955 -0.081030 -0.001862 -0.000057 0.005349 5 H 0.003211 0.001153 -0.000684 0.002508 0.000222 -0.000065 6 C 0.379858 0.387840 0.213304 -0.044314 -0.041390 -0.085126 7 H 0.498405 -0.020443 -0.043421 0.003160 -0.001399 -0.001042 8 H -0.020443 0.452688 -0.047872 -0.001414 0.002809 -0.000960 9 C -0.043421 -0.047872 5.572252 0.383324 0.381097 0.263060 10 H 0.003160 -0.001414 0.383324 0.500357 -0.023638 -0.040484 11 H -0.001399 0.002809 0.381097 -0.023638 0.493845 -0.039898 12 C -0.001042 -0.000960 0.263060 -0.040484 -0.039898 5.406893 13 H 0.002626 0.000032 -0.060110 0.003168 -0.001991 0.368764 14 C 0.000327 0.006119 -0.101972 -0.003918 0.003778 0.450714 15 H -0.000018 0.000065 0.003713 -0.000040 -0.000072 -0.047102 16 H 0.000078 -0.000263 -0.004641 0.003255 0.000043 -0.057114 13 14 15 16 1 C 0.000004 -0.000017 0.000000 0.000003 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000204 0.000275 0.000000 -0.000100 5 H 0.000002 -0.000006 0.000000 0.000004 6 C 0.003615 -0.009754 0.000178 0.000061 7 H 0.002626 0.000327 -0.000018 0.000078 8 H 0.000032 0.006119 0.000065 -0.000263 9 C -0.060110 -0.101972 0.003713 -0.004641 10 H 0.003168 -0.003918 -0.000040 0.003255 11 H -0.001991 0.003778 -0.000072 0.000043 12 C 0.368764 0.450714 -0.047102 -0.057114 13 H 0.495561 -0.051287 -0.001024 0.003522 14 C -0.051287 5.404567 0.369632 0.368505 15 H -0.001024 0.369632 0.489788 -0.038453 16 H 0.003522 0.368505 -0.038453 0.531844 Mulliken charges: 1 1 C -0.424577 2 H 0.210553 3 H 0.208471 4 C -0.237455 5 H 0.226782 6 C -0.431030 7 H 0.222386 8 H 0.265969 9 C -0.481685 10 H 0.219904 11 H 0.226625 12 C -0.222889 13 H 0.237322 14 C -0.436963 15 H 0.223333 16 H 0.193254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005553 4 C -0.010673 6 C 0.057325 9 C -0.035156 12 C 0.014433 14 C -0.020376 Electronic spatial extent (au): = 852.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1610 Y= 0.3906 Z= -0.0808 Tot= 0.4302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1296 YY= -42.3577 ZZ= -37.7327 XY= -0.5241 XZ= -0.8502 YZ= 0.3629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7230 YY= -1.9510 ZZ= 2.6740 XY= -0.5241 XZ= -0.8502 YZ= 0.3629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8995 YYY= 3.3162 ZZZ= 0.6880 XYY= 1.9133 XXY= -3.4484 XXZ= 0.1789 XZZ= -0.4828 YZZ= 0.4987 YYZ= -0.5042 XYZ= 4.1880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -926.1716 YYYY= -164.7425 ZZZZ= -86.9345 XXXY= -17.8807 XXXZ= -8.8657 YYYX= 1.3700 YYYZ= 2.7259 ZZZX= -0.8909 ZZZY= -0.9135 XXYY= -204.1116 XXZZ= -172.9019 YYZZ= -43.6807 XXYZ= -0.8878 YYXZ= -3.4903 ZZXY= 0.0450 N-N= 2.113736170731D+02 E-N=-9.601809815697D+02 KE= 2.307929973104D+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 -0.144427100 -0.049831789 0.067364957 2 1 0.019231768 -0.004788277 -0.022464617 3 1 0.018027144 0.022107328 -0.007177679 4 6 0.154130029 0.060758305 -0.066815955 5 1 -0.018001942 -0.025368782 0.008292565 6 6 -0.024878307 -0.025237448 0.024251875 7 1 0.004577738 0.007722754 0.006190339 8 1 0.001356564 0.001566679 -0.005071651 9 6 -0.013329240 0.019812126 0.006287145 10 1 -0.004383447 -0.006183518 -0.006361154 11 1 -0.003333453 -0.008912649 0.007305663 12 6 0.126298478 0.032645770 -0.099959976 13 1 -0.035346318 0.012558859 0.021007108 14 6 -0.115943834 -0.068311139 0.080248628 15 1 0.023729250 0.033436616 -0.000506230 16 1 0.012292671 -0.001974835 -0.012591017 ------------------------------------------------------------------- Cartesian Forces: Max 0.154130029 RMS 0.050174191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107167787 RMS 0.024405999 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 --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04356 0.04357 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08668 0.08669 Eigenvalues --- 0.11123 0.11123 0.12375 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21982 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.34685503D-01 EMin= 2.36824083D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.08593710 RMS(Int)= 0.00484178 Iteration 2 RMS(Cart)= 0.00629772 RMS(Int)= 0.00227022 Iteration 3 RMS(Cart)= 0.00003363 RMS(Int)= 0.00227008 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00227008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01092 0.00000 0.01260 0.01260 2.03460 R2 2.02201 0.01057 0.00000 0.01219 0.01219 2.03419 R3 2.91018 -0.10717 0.00000 -0.14920 -0.14920 2.76098 R4 2.02201 0.01118 0.00000 0.01290 0.01290 2.03490 R5 2.91018 0.00694 0.00000 0.00967 0.00967 2.91985 R6 2.02201 0.01022 0.00000 0.01178 0.01178 2.03379 R7 2.02201 0.00533 0.00000 0.00615 0.00615 2.02815 R8 2.91018 0.01001 0.00000 0.01394 0.01394 2.92412 R9 2.02201 0.00957 0.00000 0.01103 0.01103 2.03304 R10 2.02201 0.01129 0.00000 0.01301 0.01301 2.03502 R11 2.91018 0.00418 0.00000 0.00581 0.00581 2.91599 R12 2.02201 0.01130 0.00000 0.01303 0.01303 2.03504 R13 2.91018 -0.09885 0.00000 -0.13762 -0.13762 2.77256 R14 2.02201 0.01111 0.00000 0.01281 0.01281 2.03482 R15 2.02201 0.01123 0.00000 0.01295 0.01295 2.03495 A1 1.91063 0.00134 0.00000 0.02933 0.02151 1.93214 A2 1.91063 0.03411 0.00000 0.08099 0.07603 1.98667 A3 1.91063 0.03178 0.00000 0.07637 0.07140 1.98203 A4 1.91063 -0.00398 0.00000 0.01862 0.01428 1.92492 A5 1.91063 0.05223 0.00000 0.09265 0.08974 2.00038 A6 1.91063 0.00072 0.00000 0.02694 0.02325 1.93388 A7 1.91074 -0.00239 0.00000 -0.00182 -0.00185 1.90889 A8 1.91065 -0.00486 0.00000 -0.00874 -0.00873 1.90192 A9 1.91051 0.01314 0.00000 0.02261 0.02261 1.93312 A10 1.91063 0.00101 0.00000 -0.00146 -0.00150 1.90913 A11 1.91063 -0.00353 0.00000 -0.00491 -0.00496 1.90567 A12 1.91063 -0.00336 0.00000 -0.00569 -0.00566 1.90497 A13 1.91063 -0.00049 0.00000 0.00167 0.00161 1.91224 A14 1.91063 -0.00610 0.00000 -0.01253 -0.01253 1.89810 A15 1.91063 0.01155 0.00000 0.02031 0.02029 1.93093 A16 1.91063 -0.00012 0.00000 -0.00435 -0.00438 1.90625 A17 1.91063 -0.00334 0.00000 -0.00376 -0.00384 1.90679 A18 1.91063 -0.00150 0.00000 -0.00135 -0.00129 1.90935 A19 1.91063 -0.00197 0.00000 0.01946 0.01546 1.92609 A20 1.91063 0.04572 0.00000 0.08265 0.07986 1.99049 A21 1.91063 0.00306 0.00000 0.03426 0.03059 1.94122 A22 1.91063 0.04394 0.00000 0.09985 0.09536 2.00599 A23 1.91063 0.02087 0.00000 0.05407 0.04944 1.96008 A24 1.91063 0.00018 0.00000 0.02570 0.01848 1.92911 D1 -1.04739 0.03608 0.00000 0.11616 0.11953 -0.92787 D2 3.14140 0.00565 0.00000 0.01502 0.01718 -3.12461 D3 3.14140 -0.00591 0.00000 -0.01612 -0.01828 3.12312 D4 1.04700 -0.03634 0.00000 -0.11725 -0.12062 0.92638 D5 -1.04704 0.01669 0.00000 0.05767 0.05850 -0.98854 D6 1.04744 0.01348 0.00000 0.04942 0.05026 1.09770 D7 -3.14142 0.01444 0.00000 0.05095 0.05174 -3.08968 D8 -3.14143 -0.01086 0.00000 -0.03837 -0.03918 3.10258 D9 -1.04696 -0.01407 0.00000 -0.04662 -0.04742 -1.09437 D10 1.04737 -0.01312 0.00000 -0.04509 -0.04594 1.00143 D11 -1.04912 0.00300 0.00000 0.00883 0.00885 -1.04027 D12 1.04528 -0.00118 0.00000 -0.00315 -0.00312 1.04216 D13 3.13967 0.00032 0.00000 -0.00003 -0.00008 3.13960 D14 3.13962 0.00005 0.00000 0.00021 0.00023 3.13986 D15 -1.04917 -0.00413 0.00000 -0.01176 -0.01173 -1.06090 D16 1.04523 -0.00263 0.00000 -0.00865 -0.00869 1.03654 D17 1.04522 0.00304 0.00000 0.00848 0.00849 1.05371 D18 3.13962 -0.00114 0.00000 -0.00349 -0.00347 3.13615 D19 -1.04917 0.00035 0.00000 -0.00038 -0.00043 -1.04961 D20 -1.04770 -0.01157 0.00000 -0.03931 -0.03981 -1.08751 D21 1.04670 0.01897 0.00000 0.06518 0.06565 1.11235 D22 3.14109 -0.01599 0.00000 -0.05150 -0.05198 3.08911 D23 -1.04770 0.01455 0.00000 0.05299 0.05348 -0.99422 D24 1.04670 -0.01289 0.00000 -0.04304 -0.04351 1.00318 D25 3.14109 0.01765 0.00000 0.06145 0.06195 -3.08015 D26 2.71832 0.01763 0.00000 0.06380 0.06533 2.78365 D27 0.62393 -0.02228 0.00000 -0.06194 -0.06554 0.55838 D28 -1.47047 0.04509 0.00000 0.15922 0.16283 -1.30764 D29 2.71832 0.00518 0.00000 0.03349 0.03196 2.75028 Item Value Threshold Converged? Maximum Force 0.107168 0.000450 NO RMS Force 0.024406 0.000300 NO Maximum Displacement 0.273191 0.001800 NO RMS Displacement 0.082345 0.001200 NO Predicted change in Energy=-6.821269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170062 0.702717 0.319739 2 1 0 0.532692 -0.311011 0.311636 3 1 0 0.598921 1.253771 1.138984 4 6 0 -1.284987 0.809728 0.242050 5 1 0 -1.655504 0.255843 -0.603809 6 6 0 -1.823948 2.257734 0.228556 7 1 0 -1.471959 2.777806 1.102577 8 1 0 -1.464083 2.755801 -0.651387 9 6 0 -3.371275 2.266969 0.219996 10 1 0 -3.729790 1.749847 -0.652629 11 1 0 -3.725395 1.761167 1.102292 12 6 0 -3.906371 3.714258 0.209412 13 1 0 -3.601144 4.233051 1.102383 14 6 0 -3.550922 4.474288 -0.994172 15 1 0 -4.173962 5.330146 -1.191095 16 1 0 -3.482391 3.848094 -1.867552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076666 0.000000 3 H 1.076449 1.771280 0.000000 4 C 1.461045 2.136552 2.133254 0.000000 5 H 2.094117 2.438763 3.019208 1.076824 0.000000 6 C 2.530310 3.486991 2.776170 1.545116 2.174574 7 H 2.759541 3.766299 2.571489 2.156107 3.050531 8 H 2.797976 3.784159 3.117292 2.148839 2.507728 9 C 3.872712 4.679245 4.199234 2.544924 2.768963 10 H 4.153412 4.831739 4.711020 2.767913 2.556775 11 H 4.111848 4.801080 4.354137 2.756963 3.075912 12 C 5.069404 5.993206 5.216872 3.912674 4.205754 13 H 5.224728 6.193737 5.149563 4.221836 4.744975 14 C 5.458647 6.424960 5.669504 4.482377 4.641150 15 H 6.524283 7.498896 6.695261 5.552861 5.695269 16 H 5.293209 6.178018 5.694461 4.302404 4.223605 6 7 8 9 10 6 C 0.000000 7 H 1.076236 0.000000 8 H 1.073253 1.754119 0.000000 9 C 1.547377 2.155760 2.153055 0.000000 10 H 2.160248 3.038956 2.478987 1.075837 0.000000 11 H 2.150696 2.472151 3.029558 1.076886 1.754963 12 C 2.541321 2.756999 2.761228 1.543076 2.152489 13 H 2.797119 2.578985 3.134486 2.167238 3.043505 14 C 3.064410 3.405362 2.724994 2.525615 2.751586 15 H 4.120399 4.367629 3.776503 3.466776 3.647708 16 H 3.110200 3.742863 2.597254 2.621099 2.437188 11 12 13 14 15 11 H 0.000000 12 C 2.155122 0.000000 13 H 2.475004 1.076897 0.000000 14 C 3.433166 1.467175 2.110986 0.000000 15 H 4.265964 2.155022 2.606105 1.076778 0.000000 16 H 3.637896 2.124018 2.997133 1.076851 1.769842 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 -2.929119 -0.520238 0.086173 2 1 0 -3.879276 -0.183134 -0.291679 3 1 0 -2.989393 -0.722433 1.141742 4 6 0 -1.808467 0.342669 -0.280138 5 1 0 -1.787329 0.495022 -1.345920 6 6 0 -0.432294 -0.137128 0.233017 7 1 0 -0.467934 -0.244216 1.303319 8 1 0 -0.205439 -1.086755 -0.212648 9 6 0 0.675937 0.876291 -0.140055 10 1 0 0.718011 0.986679 -1.209386 11 1 0 0.439323 1.827693 0.305516 12 6 0 2.048399 0.395760 0.376203 13 1 0 2.042084 0.329501 1.451040 14 6 0 2.509865 -0.857852 -0.230516 15 1 0 3.570330 -1.031724 -0.162438 16 1 0 2.173705 -0.967643 -1.247645 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5633847 1.4839004 1.4061795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8902432111 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.010600 0.001705 -0.005361 Ang= -1.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722516. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.548171633 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0033 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 -0.118246442 -0.031846710 0.066097951 2 1 0.011774966 0.001143617 -0.020937664 3 1 0.013038054 0.015438665 -0.012100298 4 6 0.127213721 0.042676152 -0.065199668 5 1 -0.017537549 -0.018762660 0.013384808 6 6 -0.018319709 -0.021005389 0.022516521 7 1 0.003244780 0.005452290 0.002565819 8 1 0.001697058 0.001729386 -0.004109244 9 6 -0.010285265 0.014469859 0.003790726 10 1 -0.002322367 -0.004394456 -0.003243782 11 1 -0.002900478 -0.005137339 0.002725361 12 6 0.110550955 0.040095236 -0.079398031 13 1 -0.036206130 0.005979135 0.015032841 14 6 -0.096850420 -0.071343385 0.059692668 15 1 0.025683046 0.023472282 0.005809179 16 1 0.009465779 0.002033318 -0.006627188 ------------------------------------------------------------------- Cartesian Forces: Max 0.127213721 RMS 0.042444599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090174018 RMS 0.019541475 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.10D-02 DEPred=-6.82D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D-01 1.2779D+00 Trust test= 1.04D+00 RLast= 4.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.582 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14194658 RMS(Int)= 0.03022974 Iteration 2 RMS(Cart)= 0.03671925 RMS(Int)= 0.01239959 Iteration 3 RMS(Cart)= 0.00030127 RMS(Int)= 0.01239638 Iteration 4 RMS(Cart)= 0.00000627 RMS(Int)= 0.01239638 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.01239638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03460 0.00305 0.02519 0.00000 0.02519 2.05980 R2 2.03419 0.00389 0.02437 0.00000 0.02437 2.05857 R3 2.76098 -0.09017 -0.29841 0.00000 -0.29841 2.46257 R4 2.03490 0.00517 0.02579 0.00000 0.02579 2.06069 R5 2.91985 -0.00260 0.01934 0.00000 0.01934 2.93918 R6 2.03379 0.00578 0.02357 0.00000 0.02357 2.05736 R7 2.02815 0.00474 0.01230 0.00000 0.01230 2.04045 R8 2.92412 0.00291 0.02788 0.00000 0.02788 2.95200 R9 2.03304 0.00552 0.02206 0.00000 0.02206 2.05510 R10 2.03502 0.00560 0.02603 0.00000 0.02603 2.06104 R11 2.91599 -0.00412 0.01163 0.00000 0.01163 2.92762 R12 2.03504 0.00508 0.02607 0.00000 0.02607 2.06110 R13 2.77256 -0.08699 -0.27524 0.00000 -0.27524 2.49732 R14 2.03482 0.00273 0.02562 0.00000 0.02562 2.06043 R15 2.03495 0.00479 0.02589 0.00000 0.02589 2.06085 A1 1.93214 0.00048 0.04302 0.00000 0.00321 1.93536 A2 1.98667 0.02099 0.15207 0.00000 0.11846 2.10513 A3 1.98203 0.02174 0.14279 0.00000 0.10908 2.09111 A4 1.92492 0.00041 0.02857 0.00000 0.00560 1.93052 A5 2.00038 0.03048 0.17949 0.00000 0.16163 2.16201 A6 1.93388 0.00017 0.04649 0.00000 0.02601 1.95989 A7 1.90889 -0.00058 -0.00370 0.00000 -0.00391 1.90498 A8 1.90192 -0.00281 -0.01746 0.00000 -0.01738 1.88454 A9 1.93312 0.00634 0.04522 0.00000 0.04520 1.97832 A10 1.90913 -0.00016 -0.00301 0.00000 -0.00329 1.90584 A11 1.90567 -0.00156 -0.00992 0.00000 -0.01024 1.89543 A12 1.90497 -0.00128 -0.01133 0.00000 -0.01119 1.89378 A13 1.91224 0.00026 0.00322 0.00000 0.00286 1.91510 A14 1.89810 -0.00159 -0.02507 0.00000 -0.02509 1.87301 A15 1.93093 0.00297 0.04059 0.00000 0.04046 1.97139 A16 1.90625 -0.00119 -0.00876 0.00000 -0.00896 1.89730 A17 1.90679 -0.00038 -0.00768 0.00000 -0.00820 1.89859 A18 1.90935 -0.00012 -0.00257 0.00000 -0.00219 1.90716 A19 1.92609 -0.00005 0.03092 0.00000 0.00913 1.93522 A20 1.99049 0.02311 0.15971 0.00000 0.14241 2.13290 A21 1.94122 0.00574 0.06117 0.00000 0.04128 1.98250 A22 2.00599 0.02774 0.19072 0.00000 0.16006 2.16605 A23 1.96008 0.01508 0.09889 0.00000 0.06715 2.02723 A24 1.92911 -0.00037 0.03695 0.00000 -0.00036 1.92875 D1 -0.92787 0.03219 0.23905 0.00000 0.24991 -0.67795 D2 -3.12461 0.00763 0.03436 0.00000 0.04187 -3.08274 D3 3.12312 -0.00685 -0.03656 0.00000 -0.04406 3.07906 D4 0.92638 -0.03141 -0.24125 0.00000 -0.25211 0.67427 D5 -0.98854 0.01470 0.11700 0.00000 0.12043 -0.86811 D6 1.09770 0.01247 0.10052 0.00000 0.10404 1.20173 D7 -3.08968 0.01302 0.10347 0.00000 0.10669 -2.98299 D8 3.10258 -0.01023 -0.07835 0.00000 -0.08170 3.02088 D9 -1.09437 -0.01246 -0.09483 0.00000 -0.09809 -1.19247 D10 1.00143 -0.01191 -0.09188 0.00000 -0.09544 0.90599 D11 -1.04027 0.00201 0.01769 0.00000 0.01779 -1.02249 D12 1.04216 -0.00023 -0.00623 0.00000 -0.00603 1.03613 D13 3.13960 0.00044 -0.00015 0.00000 -0.00041 3.13918 D14 3.13986 -0.00023 0.00047 0.00000 0.00059 3.14045 D15 -1.06090 -0.00247 -0.02345 0.00000 -0.02323 -1.08412 D16 1.03654 -0.00181 -0.01738 0.00000 -0.01760 1.01893 D17 1.05371 0.00165 0.01698 0.00000 0.01701 1.07072 D18 3.13615 -0.00058 -0.00695 0.00000 -0.00682 3.12933 D19 -1.04961 0.00008 -0.00087 0.00000 -0.00119 -1.05080 D20 -1.08751 -0.01094 -0.07962 0.00000 -0.08108 -1.16859 D21 1.11235 0.01486 0.13130 0.00000 0.13258 1.24493 D22 3.08911 -0.01288 -0.10396 0.00000 -0.10532 2.98379 D23 -0.99422 0.01291 0.10696 0.00000 0.10834 -0.88588 D24 1.00318 -0.01113 -0.08703 0.00000 -0.08832 0.91486 D25 -3.08015 0.01466 0.12389 0.00000 0.12534 -2.95481 D26 2.78365 0.01845 0.13066 0.00000 0.13492 2.91857 D27 0.55838 -0.01885 -0.13108 0.00000 -0.14443 0.41395 D28 -1.30764 0.04154 0.32566 0.00000 0.33901 -0.96864 D29 2.75028 0.00424 0.06392 0.00000 0.05965 2.80993 Item Value Threshold Converged? Maximum Force 0.090174 0.000450 NO RMS Force 0.019541 0.000300 NO Maximum Displacement 0.442614 0.001800 NO RMS Displacement 0.135673 0.001200 NO Predicted change in Energy=-9.518784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105278 0.563871 0.442785 2 1 0 0.469289 -0.462994 0.409041 3 1 0 0.673616 1.154021 1.160694 4 6 0 -1.154416 0.828452 0.239490 5 1 0 -1.557739 0.192695 -0.549353 6 6 0 -1.741716 2.267976 0.195235 7 1 0 -1.402193 2.819228 1.070525 8 1 0 -1.370181 2.752224 -0.695465 9 6 0 -3.303184 2.298844 0.161737 10 1 0 -3.662554 1.753383 -0.707748 11 1 0 -3.657216 1.794781 1.061801 12 6 0 -3.878288 3.736802 0.121209 13 1 0 -3.672023 4.264386 1.053258 14 6 0 -3.785143 4.502642 -0.951751 15 1 0 -4.341674 5.429804 -1.091293 16 1 0 -3.661910 3.984092 -1.903184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089997 0.000000 3 H 1.089348 1.794845 0.000000 4 C 1.303135 2.081586 2.072755 0.000000 5 H 1.971734 2.336085 2.971086 1.090472 0.000000 6 C 2.525202 3.520292 2.829635 1.555349 2.212476 7 H 2.784450 3.835751 2.662711 2.171451 3.089801 8 H 2.874279 3.865386 3.190092 2.149789 2.570548 9 C 3.834936 4.681930 4.257168 2.604861 2.826321 10 H 4.115243 4.819925 4.759483 2.836109 2.625087 11 H 4.006829 4.748862 4.379093 2.806064 3.093590 12 C 5.102912 6.051658 5.335834 3.986474 4.288974 13 H 5.323015 6.317721 5.345137 4.336612 4.859755 14 C 5.709118 6.679034 5.962904 4.673270 4.868151 15 H 6.768019 7.753802 6.964690 5.753437 5.955779 16 H 5.602962 6.495365 6.016098 4.564717 4.542585 6 7 8 9 10 6 C 0.000000 7 H 1.088709 0.000000 8 H 1.079759 1.767551 0.000000 9 C 1.562132 2.170360 2.162603 0.000000 10 H 2.183988 3.067167 2.500562 1.087510 0.000000 11 H 2.154992 2.476831 3.038949 1.090658 1.770042 12 C 2.593814 2.806099 2.815485 1.549229 2.160478 13 H 2.906534 2.690894 3.262383 2.189567 3.066980 14 C 3.238040 3.549920 2.993608 2.515723 2.762787 15 H 4.290931 4.486548 4.019439 3.528662 3.758242 16 H 3.321981 3.912310 2.868467 2.689357 2.530835 11 12 13 14 15 11 H 0.000000 12 C 2.169109 0.000000 13 H 2.469664 1.090690 0.000000 14 C 3.376873 1.321526 2.022281 0.000000 15 H 4.279917 2.133341 2.530954 1.090334 0.000000 16 H 3.685680 2.050887 2.969716 1.090553 1.792019 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 -2.992249 -0.380889 0.043103 2 1 0 -3.947828 -0.016452 -0.333923 3 1 0 -3.114852 -0.859723 1.013859 4 6 0 -1.885785 0.249662 -0.233127 5 1 0 -1.898460 0.615170 -1.260440 6 6 0 -0.475722 -0.243135 0.200442 7 1 0 -0.491217 -0.479624 1.263043 8 1 0 -0.248886 -1.138234 -0.359222 9 6 0 0.653488 0.804271 -0.060485 10 1 0 0.685943 1.053157 -1.118634 11 1 0 0.399052 1.703003 0.502613 12 6 0 2.053212 0.305435 0.377744 13 1 0 2.105542 0.197316 1.461800 14 6 0 2.701847 -0.639663 -0.279897 15 1 0 3.755408 -0.876458 -0.129011 16 1 0 2.426558 -0.772237 -1.326771 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9930861 1.3862111 1.3441897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6491673277 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998462 -0.055072 0.002250 -0.005934 Ang= -6.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628255866 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024052253 -0.024281960 0.078853172 2 1 0.001045172 0.010938323 -0.017684425 3 1 0.003366715 0.004729278 -0.015351112 4 6 -0.012989119 0.030200017 -0.081282658 5 1 -0.019613195 -0.004954600 0.018945884 6 6 -0.007313477 -0.010682729 0.020170494 7 1 0.000946314 0.001043441 -0.004231757 8 1 0.001912485 0.001047032 -0.001044993 9 6 -0.008907629 0.001359120 0.000508697 10 1 0.001590545 -0.000998080 0.002613734 11 1 -0.002096633 0.001201173 -0.005766256 12 6 0.081191217 0.007962896 0.025444057 13 1 -0.033889995 -0.006446595 0.005948599 14 6 -0.059507592 -0.023082209 -0.043390791 15 1 0.026375016 0.005429751 0.013818466 16 1 0.003837921 0.006535140 0.002448889 ------------------------------------------------------------------- Cartesian Forces: Max 0.081282658 RMS 0.026116799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036412028 RMS 0.010253113 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.01202 0.01281 0.01541 0.01922 0.03953 Eigenvalues --- 0.03971 0.05344 0.05360 0.09192 0.09255 Eigenvalues --- 0.12777 0.12797 0.13673 0.13873 0.15698 Eigenvalues --- 0.16000 0.16000 0.16072 0.21920 0.22080 Eigenvalues --- 0.22143 0.22760 0.28260 0.28519 0.28519 Eigenvalues --- 0.28541 0.36796 0.36969 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.38898 RFO step: Lambda=-5.94154000D-02 EMin= 2.36397571D-03 Quartic linear search produced a step of 0.16557. Iteration 1 RMS(Cart)= 0.05418596 RMS(Int)= 0.02883562 Iteration 2 RMS(Cart)= 0.01997406 RMS(Int)= 0.00763073 Iteration 3 RMS(Cart)= 0.00123483 RMS(Int)= 0.00756226 Iteration 4 RMS(Cart)= 0.00000872 RMS(Int)= 0.00756225 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00756225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 -0.00941 0.00417 -0.02772 -0.02355 2.03625 R2 2.05857 -0.00580 0.00404 -0.01918 -0.01514 2.04343 R3 2.46257 0.03641 -0.04941 0.15379 0.10438 2.56695 R4 2.06069 -0.00356 0.00427 -0.01421 -0.00994 2.05075 R5 2.93918 -0.01743 0.00320 -0.05572 -0.05252 2.88667 R6 2.05736 -0.00258 0.00390 -0.01107 -0.00717 2.05019 R7 2.04045 0.00199 0.00204 0.00225 0.00428 2.04473 R8 2.95200 -0.00878 0.00462 -0.03198 -0.02736 2.92464 R9 2.05510 -0.00211 0.00365 -0.00967 -0.00601 2.04908 R10 2.06104 -0.00463 0.00431 -0.01647 -0.01216 2.04888 R11 2.92762 -0.01571 0.00193 -0.04920 -0.04727 2.88035 R12 2.06110 -0.00444 0.00432 -0.01627 -0.01196 2.04915 R13 2.49732 0.01351 -0.04557 0.08466 0.03909 2.53641 R14 2.06043 -0.01061 0.00424 -0.03064 -0.02639 2.03404 R15 2.06085 -0.00481 0.00429 -0.01714 -0.01285 2.04799 A1 1.93536 0.00247 0.00053 0.06385 0.04022 1.97557 A2 2.10513 0.00405 0.01961 0.03690 0.03295 2.13808 A3 2.09111 0.00869 0.01806 0.06090 0.05541 2.14651 A4 1.93052 0.01489 0.00093 0.11908 0.10972 2.04024 A5 2.16201 -0.00192 0.02676 -0.01503 0.00104 2.16305 A6 1.95989 -0.00191 0.00431 0.02898 0.02072 1.98061 A7 1.90498 0.00289 -0.00065 0.01404 0.01345 1.91843 A8 1.88454 0.00090 -0.00288 0.00311 0.00029 1.88483 A9 1.97832 -0.00660 0.00748 -0.03250 -0.02496 1.95337 A10 1.90584 -0.00229 -0.00054 -0.01076 -0.01140 1.89445 A11 1.89543 0.00213 -0.00170 0.01205 0.01036 1.90579 A12 1.89378 0.00299 -0.00185 0.01411 0.01221 1.90599 A13 1.91510 0.00160 0.00047 0.00244 0.00293 1.91804 A14 1.87301 0.00522 -0.00415 0.02917 0.02501 1.89802 A15 1.97139 -0.01006 0.00670 -0.04514 -0.03835 1.93303 A16 1.89730 -0.00281 -0.00148 -0.00972 -0.01134 1.88595 A17 1.89859 0.00469 -0.00136 0.02059 0.01911 1.91770 A18 1.90716 0.00145 -0.00036 0.00328 0.00319 1.91035 A19 1.93522 0.00274 0.00151 0.05462 0.04392 1.97915 A20 2.13290 -0.00419 0.02358 -0.02014 -0.00724 2.12566 A21 1.98250 0.01251 0.00683 0.09937 0.09575 2.07824 A22 2.16605 0.00112 0.02650 0.01277 0.01859 2.18464 A23 2.02723 0.01145 0.01112 0.08061 0.07096 2.09818 A24 1.92875 0.00215 -0.00006 0.06116 0.03963 1.96838 D1 -0.67795 0.02346 0.04138 0.28373 0.33077 -0.34718 D2 -3.08274 0.00828 0.00693 0.08359 0.08937 -2.99337 D3 3.07906 -0.00525 -0.00730 -0.03393 -0.04007 3.03899 D4 0.67427 -0.02043 -0.04174 -0.23407 -0.28147 0.39280 D5 -0.86811 0.01185 0.01994 0.13089 0.15005 -0.71806 D6 1.20173 0.01123 0.01723 0.12764 0.14409 1.34582 D7 -2.98299 0.01146 0.01766 0.12714 0.14408 -2.83891 D8 3.02088 -0.00957 -0.01353 -0.10405 -0.11683 2.90405 D9 -1.19247 -0.01019 -0.01624 -0.10729 -0.12279 -1.31526 D10 0.90599 -0.00995 -0.01580 -0.10779 -0.12280 0.78319 D11 -1.02249 0.00052 0.00294 0.00119 0.00418 -1.01831 D12 1.03613 0.00103 -0.00100 0.00760 0.00673 1.04286 D13 3.13918 0.00021 -0.00007 0.00379 0.00358 -3.14042 D14 3.14045 -0.00032 0.00010 -0.00385 -0.00369 3.13676 D15 -1.08412 0.00018 -0.00385 0.00255 -0.00113 -1.08526 D16 1.01893 -0.00063 -0.00291 -0.00125 -0.00428 1.01465 D17 1.07072 -0.00047 0.00282 -0.00576 -0.00297 1.06775 D18 3.12933 0.00003 -0.00113 0.00064 -0.00041 3.12892 D19 -1.05080 -0.00078 -0.00020 -0.00317 -0.00356 -1.05436 D20 -1.16859 -0.01009 -0.01342 -0.10881 -0.12201 -1.29060 D21 1.24493 0.01011 0.02195 0.11358 0.13507 1.38000 D22 2.98379 -0.00877 -0.01744 -0.09650 -0.11351 2.87028 D23 -0.88588 0.01143 0.01794 0.12589 0.14357 -0.74231 D24 0.91486 -0.00895 -0.01462 -0.09868 -0.11292 0.80195 D25 -2.95481 0.01125 0.02075 0.12372 0.14416 -2.81064 D26 2.91857 0.01525 0.02234 0.19003 0.21192 3.13049 D27 0.41395 -0.01189 -0.02391 -0.10706 -0.13611 0.27784 D28 -0.96864 0.03209 0.05613 0.39958 0.46085 -0.50779 D29 2.80993 0.00495 0.00988 0.10248 0.11282 2.92275 Item Value Threshold Converged? Maximum Force 0.036412 0.000450 NO RMS Force 0.010253 0.000300 NO Maximum Displacement 0.243963 0.001800 NO RMS Displacement 0.064033 0.001200 NO Predicted change in Energy=-5.652286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095132 0.546162 0.537606 2 1 0 0.506729 -0.441449 0.409954 3 1 0 0.705431 1.184476 1.161605 4 6 0 -1.178956 0.857256 0.183918 5 1 0 -1.667328 0.195667 -0.524231 6 6 0 -1.738434 2.278639 0.174543 7 1 0 -1.389528 2.818945 1.048254 8 1 0 -1.366652 2.778349 -0.710245 9 6 0 -3.285901 2.290297 0.153484 10 1 0 -3.647096 1.756914 -0.718760 11 1 0 -3.650312 1.776842 1.036156 12 6 0 -3.815185 3.719623 0.142834 13 1 0 -3.719640 4.221313 1.099400 14 6 0 -3.842638 4.455145 -0.979566 15 1 0 -4.212575 5.463400 -1.051218 16 1 0 -3.733105 3.978631 -1.946755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077535 0.000000 3 H 1.081335 1.802248 0.000000 4 C 1.358372 2.139921 2.147989 0.000000 5 H 2.087249 2.450539 3.074048 1.085211 0.000000 6 C 2.548580 3.534835 2.853762 1.527558 2.198207 7 H 2.762340 3.825361 2.659547 2.153982 3.071069 8 H 2.945608 3.889924 3.215242 2.127289 2.606771 9 C 3.823734 4.681053 4.262614 2.548284 2.732499 10 H 4.129001 4.833328 4.775767 2.777756 2.528798 11 H 3.973849 4.753308 4.397628 2.771200 2.977776 12 C 5.051464 6.005399 5.282124 3.891598 4.180494 13 H 5.326804 6.330789 5.367262 4.313938 4.801457 14 C 5.752216 6.695102 5.997234 4.625333 4.804420 15 H 6.727550 7.698967 6.884225 5.651988 5.874096 16 H 5.710454 6.562574 6.096704 4.561406 4.538923 6 7 8 9 10 6 C 0.000000 7 H 1.084913 0.000000 8 H 1.082027 1.759116 0.000000 9 C 1.547654 2.162479 2.160496 0.000000 10 H 2.170985 3.057264 2.498765 1.084328 0.000000 11 H 2.156259 2.489431 3.044345 1.084223 1.755032 12 C 2.527911 2.741317 2.758452 1.524214 2.150075 13 H 2.924811 2.720051 3.300532 2.193561 3.063369 14 C 3.239879 3.578680 3.002446 2.506057 2.717849 15 H 4.215040 4.401195 3.927472 3.518325 3.764084 16 H 3.371733 3.975840 2.927410 2.731568 2.539959 11 12 13 14 15 11 H 0.000000 12 C 2.144668 0.000000 13 H 2.446272 1.084361 0.000000 14 C 3.357592 1.342210 2.095687 0.000000 15 H 4.273637 2.150451 2.531979 1.076367 0.000000 16 H 3.708434 2.107179 3.055836 1.083752 1.799004 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 -3.011461 -0.339117 0.068665 2 1 0 -3.952980 -0.037198 -0.359668 3 1 0 -3.122657 -0.975821 0.935572 4 6 0 -1.833028 0.242127 -0.275756 5 1 0 -1.808298 0.781511 -1.217104 6 6 0 -0.465442 -0.276887 0.164432 7 1 0 -0.505093 -0.588419 1.202899 8 1 0 -0.223040 -1.138067 -0.444166 9 6 0 0.640118 0.792977 -0.003977 10 1 0 0.692909 1.109162 -1.039838 11 1 0 0.383515 1.657099 0.598507 12 6 0 1.992023 0.247333 0.440829 13 1 0 2.089718 0.164312 1.517585 14 6 0 2.721629 -0.560420 -0.344499 15 1 0 3.684739 -0.968128 -0.090024 16 1 0 2.498149 -0.640521 -1.401929 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0803059 1.3952201 1.3617229 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9363488613 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999307 -0.037130 0.002511 -0.000428 Ang= -4.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722495. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668836028 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0028 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 -0.043337888 0.001156938 0.017410431 2 1 -0.003447722 0.002248380 -0.006825080 3 1 -0.004189852 0.003461092 -0.006644045 4 6 0.057798641 0.002502949 -0.028305179 5 1 -0.004449862 -0.003504540 0.013615562 6 6 -0.002635806 -0.010551825 0.013997319 7 1 0.001224597 0.001487928 -0.001599020 8 1 -0.000894034 0.001780767 -0.000884283 9 6 -0.008689279 0.003695467 0.000488044 10 1 0.000794017 -0.000571559 -0.000097030 11 1 -0.000475287 -0.001612062 -0.000829961 12 6 0.044803167 0.023458394 -0.018687253 13 1 -0.019275569 -0.002254693 -0.002257290 14 6 -0.029116346 -0.023796681 0.006717729 15 1 0.010833759 0.002317883 0.009002649 16 1 0.001057462 0.000181563 0.004897406 ------------------------------------------------------------------- Cartesian Forces: Max 0.057798641 RMS 0.015864797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048358860 RMS 0.008037330 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.06D-02 DEPred=-5.65D-02 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 8.69D-01 DXNew= 8.4853D-01 2.6073D+00 Trust test= 7.18D-01 RLast= 8.69D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00253 Eigenvalues --- 0.00450 0.00540 0.00651 0.02990 0.04063 Eigenvalues --- 0.04163 0.05335 0.05366 0.08894 0.09077 Eigenvalues --- 0.12542 0.12669 0.14380 0.14829 0.15863 Eigenvalues --- 0.15964 0.16001 0.16062 0.21153 0.21747 Eigenvalues --- 0.21999 0.22328 0.26408 0.28416 0.28519 Eigenvalues --- 0.28546 0.36047 0.37087 0.37202 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.52775 RFO step: Lambda=-3.40739773D-02 EMin= 2.36551623D-03 Quartic linear search produced a step of 0.50653. Iteration 1 RMS(Cart)= 0.09177901 RMS(Int)= 0.02988376 Iteration 2 RMS(Cart)= 0.02453138 RMS(Int)= 0.00778850 Iteration 3 RMS(Cart)= 0.00155152 RMS(Int)= 0.00766973 Iteration 4 RMS(Cart)= 0.00000453 RMS(Int)= 0.00766973 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00766973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03625 -0.00257 -0.01193 -0.00038 -0.01230 2.02394 R2 2.04343 -0.00416 -0.00767 -0.00762 -0.01529 2.02814 R3 2.56695 -0.04836 0.05287 -0.18087 -0.12799 2.43896 R4 2.05075 -0.00475 -0.00504 -0.01105 -0.01609 2.03467 R5 2.88667 -0.00465 -0.02660 -0.00296 -0.02957 2.85710 R6 2.05019 -0.00015 -0.00363 0.00173 -0.00190 2.04829 R7 2.04473 0.00124 0.00217 0.00222 0.00439 2.04912 R8 2.92464 0.00009 -0.01386 0.00822 -0.00564 2.91900 R9 2.04908 0.00009 -0.00305 0.00216 -0.00089 2.04820 R10 2.04888 0.00025 -0.00616 0.00458 -0.00158 2.04731 R11 2.88035 -0.00297 -0.02394 0.00275 -0.02120 2.85915 R12 2.04915 -0.00473 -0.00606 -0.01055 -0.01661 2.03254 R13 2.53641 -0.02856 0.01980 -0.09044 -0.07064 2.46577 R14 2.03404 -0.00215 -0.01337 0.00177 -0.01160 2.02244 R15 2.04799 -0.00434 -0.00651 -0.00897 -0.01548 2.03251 A1 1.97557 0.00733 0.02037 0.05329 0.05944 2.03501 A2 2.13808 -0.00286 0.01669 -0.02320 -0.02072 2.11736 A3 2.14651 -0.00306 0.02807 -0.03065 -0.01679 2.12972 A4 2.04024 0.00073 0.05558 0.01571 0.05130 2.09153 A5 2.16305 0.00099 0.00053 0.02145 0.00172 2.16476 A6 1.98061 0.00298 0.01049 0.04633 0.03608 2.01669 A7 1.91843 -0.00011 0.00681 -0.00146 0.00537 1.92380 A8 1.88483 0.00070 0.00015 0.00842 0.00859 1.89343 A9 1.95337 0.00115 -0.01264 0.01238 -0.00023 1.95313 A10 1.89445 -0.00062 -0.00577 -0.00595 -0.01177 1.88267 A11 1.90579 0.00013 0.00525 -0.00091 0.00435 1.91014 A12 1.90599 -0.00130 0.00619 -0.01305 -0.00689 1.89910 A13 1.91804 -0.00023 0.00149 -0.00614 -0.00461 1.91343 A14 1.89802 -0.00041 0.01267 -0.00823 0.00446 1.90248 A15 1.93303 -0.00002 -0.01943 0.01031 -0.00906 1.92398 A16 1.88595 -0.00046 -0.00574 0.00021 -0.00561 1.88034 A17 1.91770 0.00039 0.00968 -0.00259 0.00701 1.92471 A18 1.91035 0.00072 0.00161 0.00619 0.00791 1.91826 A19 1.97915 0.00222 0.02225 0.03932 0.04043 2.01958 A20 2.12566 0.00434 -0.00367 0.04423 0.01962 2.14527 A21 2.07824 -0.00151 0.04850 0.00255 0.03005 2.10829 A22 2.18464 -0.00665 0.00942 -0.04597 -0.05269 2.13195 A23 2.09818 0.00207 0.03594 0.00718 0.02699 2.12517 A24 1.96838 0.00663 0.02008 0.05311 0.05704 2.02542 D1 -0.34718 0.01013 0.16755 0.11073 0.28144 -0.06574 D2 -2.99337 -0.00166 0.04527 -0.09668 -0.05398 -3.04735 D3 3.03899 0.00177 -0.02029 0.10658 0.08885 3.12784 D4 0.39280 -0.01002 -0.14257 -0.10083 -0.24657 0.14623 D5 -0.71806 0.00668 0.07600 0.12288 0.19779 -0.52027 D6 1.34582 0.00629 0.07298 0.11982 0.19171 1.53753 D7 -2.83891 0.00583 0.07298 0.11673 0.18865 -2.65026 D8 2.90405 -0.00420 -0.05918 -0.07086 -0.12896 2.77509 D9 -1.31526 -0.00460 -0.06220 -0.07392 -0.13504 -1.45030 D10 0.78319 -0.00506 -0.06220 -0.07701 -0.13810 0.64510 D11 -1.01831 0.00035 0.00212 0.00018 0.00233 -1.01598 D12 1.04286 -0.00059 0.00341 -0.00797 -0.00450 1.03836 D13 -3.14042 0.00003 0.00181 0.00075 0.00250 -3.13792 D14 3.13676 -0.00036 -0.00187 -0.00552 -0.00736 3.12940 D15 -1.08526 -0.00129 -0.00057 -0.01368 -0.01419 -1.09944 D16 1.01465 -0.00068 -0.00217 -0.00496 -0.00718 1.00747 D17 1.06775 0.00108 -0.00150 0.00986 0.00835 1.07610 D18 3.12892 0.00014 -0.00021 0.00170 0.00152 3.13044 D19 -1.05436 0.00075 -0.00180 0.01042 0.00852 -1.04583 D20 -1.29060 -0.00446 -0.06180 -0.07555 -0.13761 -1.42821 D21 1.38000 0.00614 0.06842 0.11388 0.18242 1.56242 D22 2.87028 -0.00442 -0.05750 -0.07289 -0.13052 2.73976 D23 -0.74231 0.00618 0.07272 0.11653 0.18951 -0.55280 D24 0.80195 -0.00452 -0.05719 -0.07534 -0.13273 0.66922 D25 -2.81064 0.00608 0.07302 0.11409 0.18730 -2.62334 D26 3.13049 0.00360 0.10734 0.02476 0.13130 -3.02140 D27 0.27784 -0.00659 -0.06895 -0.04741 -0.11768 0.16016 D28 -0.50779 0.01586 0.23343 0.23482 0.46958 -0.03821 D29 2.92275 0.00568 0.05714 0.16266 0.22060 -3.13983 Item Value Threshold Converged? Maximum Force 0.048359 0.000450 NO RMS Force 0.008037 0.000300 NO Maximum Displacement 0.335308 0.001800 NO RMS Displacement 0.094871 0.001200 NO Predicted change in Energy=-2.525306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015408 0.535292 0.611393 2 1 0 0.400034 -0.457845 0.498100 3 1 0 0.599715 1.212064 1.205042 4 6 0 -1.121159 0.876436 0.103862 5 1 0 -1.672241 0.173169 -0.496974 6 6 0 -1.668166 2.285776 0.124407 7 1 0 -1.307424 2.815043 0.998819 8 1 0 -1.305480 2.808179 -0.753866 9 6 0 -3.212676 2.304719 0.112778 10 1 0 -3.576581 1.786788 -0.767036 11 1 0 -3.578570 1.773660 0.983310 12 6 0 -3.718684 3.730502 0.128708 13 1 0 -3.752361 4.202961 1.094373 14 6 0 -3.938739 4.416968 -0.958915 15 1 0 -4.192591 5.456374 -0.934800 16 1 0 -3.910542 3.960125 -1.932220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071024 0.000000 3 H 1.073245 1.824345 0.000000 4 C 1.290640 2.061494 2.070423 0.000000 5 H 2.051285 2.383836 3.022904 1.076699 0.000000 6 C 2.477049 3.456090 2.732017 1.511913 2.202099 7 H 2.664067 3.725309 2.499850 2.143325 3.057776 8 H 2.962211 3.891415 3.164597 2.121628 2.672786 9 C 3.714837 4.564198 4.113546 2.532689 2.699674 10 H 4.045825 4.738398 4.654122 2.759765 2.510620 11 H 3.819497 4.587410 4.221685 2.759947 2.896015 12 C 4.938198 5.885791 5.113668 3.859203 4.151389 13 H 5.280260 6.270649 5.281882 4.355468 4.806091 14 C 5.759214 6.686676 5.962523 4.647969 4.833242 15 H 6.656952 7.623870 6.749762 5.611448 5.869933 16 H 5.797632 6.633700 6.143018 4.629841 4.627198 6 7 8 9 10 6 C 0.000000 7 H 1.083907 0.000000 8 H 1.084348 1.752700 0.000000 9 C 1.544669 2.162287 2.154516 0.000000 10 H 2.164649 3.053625 2.490244 1.083859 0.000000 11 H 2.156298 2.498565 3.042195 1.083388 1.750396 12 C 2.508361 2.722009 2.730050 1.512996 2.144895 13 H 2.993376 2.813034 3.368773 2.204113 3.055099 14 C 3.297129 3.650027 3.092620 2.477355 2.661921 15 H 4.188953 4.363450 3.921872 3.462742 3.724711 16 H 3.472954 4.083923 3.082506 2.722022 2.488489 11 12 13 14 15 11 H 0.000000 12 C 2.139908 0.000000 13 H 2.438041 1.075574 0.000000 14 C 3.299854 1.304831 2.072806 0.000000 15 H 4.197446 2.081892 2.425364 1.070228 0.000000 16 H 3.659392 2.082538 3.040437 1.075558 1.820208 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 -2.968336 -0.280261 0.006228 2 1 0 -3.896846 0.189844 -0.246683 3 1 0 -3.030074 -1.224332 0.512955 4 6 0 -1.837916 0.292340 -0.238788 5 1 0 -1.816325 1.233699 -0.760954 6 6 0 -0.492712 -0.361097 -0.016698 7 1 0 -0.551443 -1.071526 0.799816 8 1 0 -0.223345 -0.907042 -0.914025 9 6 0 0.610041 0.677884 0.284063 10 1 0 0.679784 1.382726 -0.536355 11 1 0 0.338489 1.233014 1.173905 12 6 0 1.938502 -0.014993 0.494462 13 1 0 2.101251 -0.423954 1.475850 14 6 0 2.770339 -0.264140 -0.479477 15 1 0 3.655412 -0.848727 -0.337032 16 1 0 2.623586 0.137906 -1.466213 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3447641 1.4043171 1.3869096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5196617553 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977566 -0.210606 0.002309 -0.002264 Ang= -24.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722634. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687313326 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0010 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 0.026011320 -0.014044480 0.020325145 2 1 0.002592875 -0.001572529 0.000805244 3 1 0.002421259 0.000742800 -0.000840047 4 6 -0.022816359 0.014335468 -0.023713973 5 1 -0.001845639 -0.000773103 0.001803795 6 6 -0.003427101 -0.004248565 0.002831752 7 1 0.001272005 0.000668551 -0.000233155 8 1 -0.001436781 0.001642054 -0.000566888 9 6 -0.005786711 0.002055884 0.003244930 10 1 0.000346146 0.000082085 -0.001042801 11 1 -0.000065355 -0.001849924 0.000463364 12 6 0.013468843 -0.008269026 0.008982540 13 1 -0.001778720 0.000763223 -0.000074970 14 6 -0.009505924 0.007487932 -0.011984550 15 1 -0.001677927 0.002373896 -0.000060253 16 1 0.002228068 0.000605735 0.000059866 ------------------------------------------------------------------- Cartesian Forces: Max 0.026011320 RMS 0.008336418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039232265 RMS 0.005513379 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.85D-02 DEPred=-2.53D-02 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-01 DXNew= 1.4270D+00 2.7121D+00 Trust test= 7.32D-01 RLast= 9.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.00244 0.00278 0.00291 0.02999 0.04040 Eigenvalues --- 0.04205 0.05334 0.05376 0.08810 0.09083 Eigenvalues --- 0.12506 0.12698 0.15108 0.15823 0.15965 Eigenvalues --- 0.15983 0.16011 0.16074 0.21211 0.21677 Eigenvalues --- 0.21983 0.22067 0.26233 0.28508 0.28519 Eigenvalues --- 0.28617 0.35976 0.37109 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37243 0.67663 RFO step: Lambda=-9.42229102D-03 EMin= 2.33449969D-03 Quartic linear search produced a step of -0.03283. Iteration 1 RMS(Cart)= 0.12685456 RMS(Int)= 0.01457890 Iteration 2 RMS(Cart)= 0.02162400 RMS(Int)= 0.00228623 Iteration 3 RMS(Cart)= 0.00051934 RMS(Int)= 0.00224018 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00224018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02394 0.00230 0.00040 0.00401 0.00442 2.02836 R2 2.02814 0.00132 0.00050 -0.00006 0.00045 2.02858 R3 2.43896 0.03923 0.00420 0.06792 0.07212 2.51107 R4 2.03467 0.00044 0.00053 -0.00295 -0.00242 2.03225 R5 2.85710 0.00355 0.00097 0.00921 0.01018 2.86728 R6 2.04829 0.00056 0.00006 0.00088 0.00094 2.04923 R7 2.04912 0.00077 -0.00014 0.00218 0.00203 2.05115 R8 2.91900 0.00281 0.00019 0.00965 0.00983 2.92884 R9 2.04820 0.00069 0.00003 0.00135 0.00138 2.04957 R10 2.04731 0.00130 0.00005 0.00314 0.00319 2.05050 R11 2.85915 0.00184 0.00070 0.00544 0.00614 2.86529 R12 2.03254 0.00032 0.00055 -0.00308 -0.00253 2.03001 R13 2.46577 0.01701 0.00232 0.02429 0.02661 2.49238 R14 2.02244 0.00270 0.00038 0.00544 0.00582 2.02825 R15 2.03251 -0.00025 0.00051 -0.00411 -0.00360 2.02891 A1 2.03501 -0.00213 -0.00195 0.00242 -0.00013 2.03488 A2 2.11736 0.00218 0.00068 0.00408 0.00416 2.12152 A3 2.12972 0.00004 0.00055 -0.00938 -0.00943 2.12029 A4 2.09153 -0.00152 -0.00168 0.00327 -0.00689 2.08465 A5 2.16476 0.00424 -0.00006 0.02077 0.01222 2.17699 A6 2.01669 -0.00222 -0.00118 0.01068 0.00095 2.01764 A7 1.92380 -0.00145 -0.00018 -0.00700 -0.00714 1.91666 A8 1.89343 0.00071 -0.00028 0.01492 0.01468 1.90811 A9 1.95313 0.00290 0.00001 0.01639 0.01637 1.96951 A10 1.88267 0.00006 0.00039 -0.00915 -0.00882 1.87386 A11 1.91014 -0.00038 -0.00014 -0.00279 -0.00296 1.90718 A12 1.89910 -0.00194 0.00023 -0.01327 -0.01321 1.88588 A13 1.91343 -0.00054 0.00015 -0.00434 -0.00421 1.90922 A14 1.90248 -0.00157 -0.00015 -0.01093 -0.01116 1.89133 A15 1.92398 0.00236 0.00030 0.01233 0.01263 1.93661 A16 1.88034 0.00033 0.00018 -0.00292 -0.00279 1.87755 A17 1.92471 -0.00100 -0.00023 -0.00448 -0.00468 1.92003 A18 1.91826 0.00035 -0.00026 0.00985 0.00963 1.92789 A19 2.01958 -0.00136 -0.00133 0.01228 0.00469 2.02427 A20 2.14527 0.00577 -0.00064 0.03047 0.02363 2.16890 A21 2.10829 -0.00395 -0.00099 -0.01279 -0.01992 2.08837 A22 2.13195 0.00022 0.00173 -0.01239 -0.01113 2.12082 A23 2.12517 -0.00006 -0.00089 -0.00169 -0.00304 2.12213 A24 2.02542 -0.00012 -0.00187 0.01199 0.00964 2.03507 D1 -0.06574 0.00198 -0.00924 0.01345 0.00372 -0.06202 D2 -3.04735 -0.00175 0.00177 -0.25786 -0.25554 2.98029 D3 3.12784 0.00005 -0.00292 0.08162 0.07815 -3.07719 D4 0.14623 -0.00368 0.00810 -0.18969 -0.18111 -0.03488 D5 -0.52027 0.00290 -0.00649 0.20359 0.19723 -0.32303 D6 1.53753 0.00256 -0.00629 0.19737 0.19111 1.72864 D7 -2.65026 0.00241 -0.00619 0.20084 0.19485 -2.45541 D8 2.77509 -0.00072 0.00423 -0.05651 -0.05239 2.72270 D9 -1.45030 -0.00105 0.00443 -0.06273 -0.05852 -1.50882 D10 0.64510 -0.00121 0.00453 -0.05927 -0.05478 0.59032 D11 -1.01598 -0.00034 -0.00008 -0.00987 -0.00993 -1.02591 D12 1.03836 -0.00117 0.00015 -0.02228 -0.02206 1.01630 D13 -3.13792 -0.00027 -0.00008 -0.00941 -0.00948 3.13579 D14 3.12940 -0.00020 0.00024 -0.01007 -0.00983 3.11958 D15 -1.09944 -0.00103 0.00047 -0.02249 -0.02195 -1.12139 D16 1.00747 -0.00012 0.00024 -0.00962 -0.00937 0.99810 D17 1.07610 0.00106 -0.00027 0.01018 0.00982 1.08592 D18 3.13044 0.00023 -0.00005 -0.00223 -0.00230 3.12814 D19 -1.04583 0.00114 -0.00028 0.01063 0.01028 -1.03556 D20 -1.42821 -0.00069 0.00452 -0.05280 -0.04889 -1.47709 D21 1.56242 0.00231 -0.00599 0.16962 0.16417 1.72659 D22 2.73976 -0.00091 0.00429 -0.05251 -0.04880 2.69096 D23 -0.55280 0.00209 -0.00622 0.16991 0.16425 -0.38855 D24 0.66922 -0.00092 0.00436 -0.05226 -0.04843 0.62079 D25 -2.62334 0.00209 -0.00615 0.17016 0.16463 -2.45871 D26 -3.02140 -0.00262 -0.00431 -0.29764 -0.30094 2.96085 D27 0.16016 -0.00370 0.00386 -0.23292 -0.22808 -0.06792 D28 -0.03821 0.00081 -0.01542 -0.06192 -0.07831 -0.11652 D29 -3.13983 -0.00027 -0.00724 0.00280 -0.00545 3.13790 Item Value Threshold Converged? Maximum Force 0.039232 0.000450 NO RMS Force 0.005513 0.000300 NO Maximum Displacement 0.660393 0.001800 NO RMS Displacement 0.139686 0.001200 NO Predicted change in Energy=-7.091911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016633 0.457598 0.684288 2 1 0 0.272146 -0.583540 0.737682 3 1 0 0.596173 1.126353 1.291956 4 6 0 -1.049820 0.878302 0.012422 5 1 0 -1.641293 0.168889 -0.538411 6 6 0 -1.592401 2.294753 0.050873 7 1 0 -1.208107 2.812083 0.923008 8 1 0 -1.247332 2.835504 -0.824719 9 6 0 -3.141357 2.345522 0.067191 10 1 0 -3.527261 1.847941 -0.815885 11 1 0 -3.492368 1.794465 0.933514 12 6 0 -3.636610 3.777846 0.113771 13 1 0 -3.695730 4.223863 1.089246 14 6 0 -4.049323 4.455562 -0.939745 15 1 0 -4.542056 5.403758 -0.839111 16 1 0 -4.001353 4.041310 -1.929101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073362 0.000000 3 H 1.073481 1.826458 0.000000 4 C 1.328803 2.100138 2.099531 0.000000 5 H 2.080160 2.419879 3.045199 1.075419 0.000000 6 C 2.522963 3.497543 2.774040 1.517302 2.206568 7 H 2.664691 3.708875 2.496644 2.143299 3.051208 8 H 3.086932 4.054599 3.286338 2.137862 2.710723 9 C 3.730680 4.547633 4.117712 2.555438 2.711951 10 H 4.091792 4.770866 4.686832 2.786397 2.540292 11 H 3.763299 4.456998 4.158248 2.766552 2.869763 12 C 4.969479 5.889765 5.131762 3.887044 4.175069 13 H 5.303809 6.243297 5.296800 4.399224 4.828333 14 C 5.929014 6.847000 6.135533 4.764498 4.933077 15 H 6.896875 7.842866 7.017053 5.779323 5.992387 16 H 5.984731 6.838404 6.325300 4.741907 4.743369 6 7 8 9 10 6 C 0.000000 7 H 1.084403 0.000000 8 H 1.085424 1.748323 0.000000 9 C 1.549874 2.165076 2.150097 0.000000 10 H 2.166701 3.054798 2.484640 1.084588 0.000000 11 H 2.153884 2.500701 3.035677 1.085075 1.750564 12 C 2.526324 2.735907 2.734487 1.516245 2.144936 13 H 3.037051 2.865140 3.403741 2.209093 3.050068 14 C 3.418610 3.774041 3.238669 2.508105 2.662251 15 H 4.377036 4.575702 4.177480 3.483697 3.697861 16 H 3.574047 4.177049 3.202852 2.756895 2.504971 11 12 13 14 15 11 H 0.000000 12 C 2.150950 0.000000 13 H 2.442864 1.074234 0.000000 14 C 3.301626 1.318911 2.072563 0.000000 15 H 4.155843 2.090790 2.413914 1.073306 0.000000 16 H 3.674499 2.091836 3.039268 1.073653 1.826664 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 -3.028300 -0.234475 -0.044975 2 1 0 -3.932451 0.297502 0.182216 3 1 0 -3.093198 -1.305810 -0.064755 4 6 0 -1.861818 0.392275 -0.155531 5 1 0 -1.827491 1.463879 -0.071790 6 6 0 -0.516655 -0.299497 -0.274659 7 1 0 -0.599972 -1.326203 0.064256 8 1 0 -0.217431 -0.325942 -1.317690 9 6 0 0.600529 0.414979 0.527545 10 1 0 0.700655 1.435673 0.174714 11 1 0 0.300193 0.456417 1.569404 12 6 0 1.921846 -0.315047 0.385483 13 1 0 2.080270 -1.136809 1.058972 14 6 0 2.880651 0.040024 -0.447670 15 1 0 3.857366 -0.402441 -0.400347 16 1 0 2.754539 0.854181 -1.136130 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3928474 1.3474169 1.3400987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4255309042 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965363 -0.260889 0.003337 0.000375 Ang= -30.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722325. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687454582 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019205817 0.003818102 -0.001687712 2 1 0.004229390 0.000878813 -0.005448077 3 1 0.001505582 0.000394737 -0.000501715 4 6 0.006442294 -0.004503913 0.015964031 5 1 0.001244690 -0.000494641 -0.002894946 6 6 0.006524830 -0.000389837 -0.005075969 7 1 0.000842218 -0.000041790 -0.000424027 8 1 -0.000842933 0.001322695 -0.000584447 9 6 0.007614931 0.001808693 -0.000891751 10 1 0.000385145 0.000750347 -0.000396101 11 1 -0.001839534 0.001749246 0.000122535 12 6 -0.007456306 -0.004074145 -0.001966713 13 1 -0.000077172 0.000403202 0.001324266 14 6 -0.005364612 -0.005268315 0.004837357 15 1 0.007446786 0.004092361 -0.001510409 16 1 -0.001449491 -0.000445554 -0.000866323 ------------------------------------------------------------------- Cartesian Forces: Max 0.019205817 RMS 0.004875825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016284940 RMS 0.002935952 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.41D-04 DEPred=-7.09D-03 R= 1.99D-02 Trust test= 1.99D-02 RLast= 6.89D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00237 0.00237 0.00237 0.00248 Eigenvalues --- 0.00278 0.00302 0.01683 0.02545 0.03938 Eigenvalues --- 0.04136 0.05334 0.05382 0.08953 0.09189 Eigenvalues --- 0.12623 0.12674 0.14875 0.15892 0.15935 Eigenvalues --- 0.15992 0.16003 0.16136 0.19743 0.21681 Eigenvalues --- 0.21993 0.22304 0.26266 0.28308 0.28522 Eigenvalues --- 0.28932 0.35998 0.37005 0.37124 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37261 0.51382 RFO step: Lambda=-5.42230245D-03 EMin= 2.18079896D-03 Quartic linear search produced a step of -0.49909. Iteration 1 RMS(Cart)= 0.08515320 RMS(Int)= 0.02192443 Iteration 2 RMS(Cart)= 0.03090996 RMS(Int)= 0.00338671 Iteration 3 RMS(Cart)= 0.00122400 RMS(Int)= 0.00314678 Iteration 4 RMS(Cart)= 0.00000451 RMS(Int)= 0.00314678 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00314678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 -0.00012 -0.00220 0.01212 0.00992 2.03828 R2 2.02858 0.00077 -0.00022 0.00498 0.00476 2.03335 R3 2.51107 -0.01628 -0.03599 0.07553 0.03954 2.55061 R4 2.03225 0.00112 0.00121 -0.00038 0.00083 2.03308 R5 2.86728 -0.00229 -0.00508 0.02274 0.01766 2.88494 R6 2.04923 -0.00006 -0.00047 0.00335 0.00288 2.05210 R7 2.05115 0.00086 -0.00102 0.00428 0.00326 2.05442 R8 2.92884 0.00071 -0.00491 0.02354 0.01863 2.94747 R9 2.04957 -0.00016 -0.00069 0.00375 0.00307 2.05264 R10 2.05050 -0.00020 -0.00159 0.00800 0.00641 2.05691 R11 2.86529 -0.00269 -0.00306 0.01407 0.01101 2.87630 R12 2.03001 0.00137 0.00126 0.00009 0.00136 2.03136 R13 2.49238 -0.00300 -0.01328 0.03104 0.01776 2.51014 R14 2.02825 0.00006 -0.00290 0.01529 0.01238 2.04064 R15 2.02891 0.00091 0.00180 -0.00223 -0.00043 2.02848 A1 2.03488 -0.00043 0.00007 0.01055 -0.00199 2.03289 A2 2.12152 0.00058 -0.00208 0.02230 0.00780 2.12932 A3 2.12029 0.00059 0.00470 -0.00488 -0.01260 2.10769 A4 2.08465 -0.00069 0.00344 -0.02860 -0.02361 2.06103 A5 2.17699 0.00035 -0.00610 0.02847 0.02387 2.20086 A6 2.01764 0.00059 -0.00048 0.00173 0.00272 2.02036 A7 1.91666 0.00063 0.00356 -0.01720 -0.01355 1.90311 A8 1.90811 0.00237 -0.00733 0.03386 0.02656 1.93467 A9 1.96951 -0.00414 -0.00817 0.02289 0.01468 1.98419 A10 1.87386 -0.00072 0.00440 -0.01219 -0.00781 1.86605 A11 1.90718 0.00134 0.00148 -0.00660 -0.00513 1.90206 A12 1.88588 0.00066 0.00660 -0.02241 -0.01604 1.86984 A13 1.90922 -0.00076 0.00210 -0.00664 -0.00453 1.90469 A14 1.89133 0.00058 0.00557 -0.01973 -0.01417 1.87716 A15 1.93661 0.00300 -0.00630 0.03548 0.02920 1.96580 A16 1.87755 0.00065 0.00139 -0.00046 0.00087 1.87842 A17 1.92003 -0.00079 0.00234 -0.01307 -0.01077 1.90926 A18 1.92789 -0.00272 -0.00481 0.00313 -0.00164 1.92626 A19 2.02427 -0.00014 -0.00234 0.00139 -0.00055 2.02372 A20 2.16890 0.00046 -0.01179 0.04878 0.03749 2.20639 A21 2.08837 -0.00018 0.00994 -0.04835 -0.03780 2.05057 A22 2.12082 0.00135 0.00556 -0.00237 -0.00449 2.11633 A23 2.12213 0.00014 0.00152 -0.00129 -0.00744 2.11469 A24 2.03507 -0.00091 -0.00481 0.02264 0.01009 2.04516 D1 -0.06202 0.00441 -0.00186 0.18964 0.18766 0.12564 D2 2.98029 0.00762 0.12754 0.20964 0.33546 -2.96743 D3 -3.07719 -0.00280 -0.03901 -0.08204 -0.11933 3.08667 D4 -0.03488 0.00041 0.09039 -0.06204 0.02847 -0.00641 D5 -0.32303 -0.00119 -0.09844 0.11637 0.01739 -0.30564 D6 1.72864 -0.00030 -0.09538 0.11151 0.01543 1.74407 D7 -2.45541 -0.00052 -0.09725 0.12150 0.02380 -2.43161 D8 2.72270 0.00184 0.02615 0.13405 0.16078 2.88348 D9 -1.50882 0.00274 0.02921 0.12918 0.15882 -1.35000 D10 0.59032 0.00252 0.02734 0.13918 0.16719 0.75750 D11 -1.02591 -0.00077 0.00496 -0.02343 -0.01844 -1.04436 D12 1.01630 -0.00009 0.01101 -0.03878 -0.02771 0.98859 D13 3.13579 -0.00121 0.00473 -0.02565 -0.02093 3.11486 D14 3.11958 0.00028 0.00490 -0.01225 -0.00731 3.11227 D15 -1.12139 0.00096 0.01096 -0.02760 -0.01658 -1.13797 D16 0.99810 -0.00016 0.00468 -0.01447 -0.00979 0.98831 D17 1.08592 0.00004 -0.00490 0.01820 0.01324 1.09916 D18 3.12814 0.00073 0.00115 0.00285 0.00397 3.13211 D19 -1.03556 -0.00040 -0.00513 0.01598 0.01075 -1.02480 D20 -1.47709 0.00184 0.02440 0.11557 0.14085 -1.33624 D21 1.72659 -0.00084 -0.08193 0.08329 0.00041 1.72700 D22 2.69096 0.00136 0.02436 0.10931 0.13461 2.82557 D23 -0.38855 -0.00132 -0.08198 0.07704 -0.00583 -0.39437 D24 0.62079 0.00273 0.02417 0.11610 0.14119 0.76198 D25 -2.45871 0.00005 -0.08216 0.08383 0.00075 -2.45796 D26 2.96085 0.00883 0.15020 0.19709 0.34554 -2.97680 D27 -0.06792 0.00255 0.11383 -0.01070 0.10221 0.03429 D28 -0.11652 0.00606 0.03908 0.16188 0.20189 0.08537 D29 3.13790 -0.00022 0.00272 -0.04591 -0.04144 3.09647 Item Value Threshold Converged? Maximum Force 0.016285 0.000450 NO RMS Force 0.002936 0.000300 NO Maximum Displacement 0.366072 0.001800 NO RMS Displacement 0.099408 0.001200 NO Predicted change in Energy=-5.744611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008730 0.418570 0.770654 2 1 0 0.441956 -0.556230 0.611036 3 1 0 0.562894 1.092550 1.400282 4 6 0 -1.056670 0.852149 0.064473 5 1 0 -1.547986 0.154507 -0.590794 6 6 0 -1.611671 2.274311 0.055757 7 1 0 -1.229245 2.809136 0.920020 8 1 0 -1.275611 2.815399 -0.825255 9 6 0 -3.170021 2.338840 0.067991 10 1 0 -3.554282 1.830109 -0.811435 11 1 0 -3.514428 1.790386 0.942830 12 6 0 -3.696912 3.766520 0.096542 13 1 0 -3.642299 4.269197 1.045149 14 6 0 -4.133418 4.466935 -0.944271 15 1 0 -4.348339 5.521779 -0.859367 16 1 0 -4.172755 4.036053 -1.926632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078609 0.000000 3 H 1.076000 1.831942 0.000000 4 C 1.349726 2.127943 2.113094 0.000000 5 H 2.084859 2.430928 3.049610 1.075858 0.000000 6 C 2.565259 3.540859 2.816565 1.526646 2.217127 7 H 2.696238 3.770156 2.527664 2.142789 3.071028 8 H 3.152975 4.047327 3.361745 2.166542 2.685052 9 C 3.779634 4.660763 4.154864 2.583896 2.799341 10 H 4.146143 4.867027 4.731472 2.821646 2.623271 11 H 3.784728 4.611905 4.161826 2.773513 2.982448 12 C 5.039344 6.006755 5.195749 3.932616 4.258751 13 H 5.313444 6.336745 5.282126 4.395841 4.898278 14 C 6.040499 6.970310 6.240093 4.852899 5.040480 15 H 6.905343 7.877259 6.988870 5.787401 6.059845 16 H 6.151939 6.987445 6.492992 4.879727 4.872399 6 7 8 9 10 6 C 0.000000 7 H 1.085927 0.000000 8 H 1.087150 1.745901 0.000000 9 C 1.559734 2.171116 2.147972 0.000000 10 H 2.173263 3.059775 2.482605 1.086211 0.000000 11 H 2.154429 2.502086 3.031349 1.088468 1.755167 12 C 2.564485 2.772017 2.759898 1.522071 2.143468 13 H 3.013622 2.823166 3.348604 2.214534 3.066562 14 C 3.488103 3.828590 3.302847 2.545898 2.702942 15 H 4.344290 4.500377 4.094791 3.518455 3.776407 16 H 3.686835 4.274693 3.331137 2.804376 2.548011 11 12 13 14 15 11 H 0.000000 12 C 2.157455 0.000000 13 H 2.484215 1.074952 0.000000 14 C 3.332899 1.328311 2.058663 0.000000 15 H 4.226892 2.102154 2.386344 1.079859 0.000000 16 H 3.702732 2.095783 3.027742 1.073424 1.837734 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 -3.074458 -0.241892 -0.011852 2 1 0 -4.012171 0.289227 -0.056624 3 1 0 -3.129992 -1.316185 -0.036089 4 6 0 -1.887835 0.390820 -0.127441 5 1 0 -1.887333 1.466453 -0.149430 6 6 0 -0.524762 -0.276756 -0.291827 7 1 0 -0.602645 -1.318737 0.003886 8 1 0 -0.211659 -0.265922 -1.332857 9 6 0 0.609356 0.402144 0.536209 10 1 0 0.709441 1.436873 0.221295 11 1 0 0.298322 0.403702 1.579290 12 6 0 1.948930 -0.304295 0.383947 13 1 0 2.061766 -1.221998 0.932227 14 6 0 2.944993 0.058031 -0.416672 15 1 0 3.799545 -0.583282 -0.573364 16 1 0 2.877379 0.941557 -1.022519 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5471080 1.3076857 1.2991082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.4747987361 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.014221 0.000725 0.000538 Ang= -1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722123. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686457175 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0028 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 -0.022541921 0.021250670 -0.027807474 2 1 -0.007200448 0.001179330 0.004888048 3 1 -0.001841779 -0.002081357 0.002435099 4 6 0.024551730 -0.010389487 0.014975994 5 1 -0.000705847 0.000442740 -0.001686171 6 6 0.000373469 0.002580942 0.006494469 7 1 0.000106475 0.000345346 -0.000629301 8 1 0.002269429 -0.004077620 -0.000485988 9 6 -0.004952564 -0.004442471 0.000154473 10 1 0.000909210 -0.000190522 0.000396186 11 1 -0.001743279 0.002299985 -0.002122782 12 6 0.002570362 0.008309430 -0.006929183 13 1 0.001436943 -0.001708158 0.002815395 14 6 0.014673915 -0.007519504 0.008809052 15 1 -0.005010516 -0.006488793 0.000090720 16 1 -0.002895179 0.000489469 -0.001398536 ------------------------------------------------------------------- Cartesian Forces: Max 0.027807474 RMS 0.008485054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042184967 RMS 0.006639942 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 9.97D-04 DEPred=-5.74D-03 R=-1.74D-01 Trust test=-1.74D-01 RLast= 6.97D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00237 0.00238 0.00244 Eigenvalues --- 0.00265 0.00326 0.02123 0.03828 0.03948 Eigenvalues --- 0.04451 0.05319 0.05365 0.09119 0.09373 Eigenvalues --- 0.12725 0.12966 0.15397 0.15857 0.15940 Eigenvalues --- 0.15997 0.16031 0.16056 0.21230 0.21765 Eigenvalues --- 0.21972 0.22609 0.26670 0.28425 0.28502 Eigenvalues --- 0.28611 0.35960 0.37111 0.37125 0.37223 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37283 0.50902 RFO step: Lambda=-4.54221447D-03 EMin= 2.25681495D-03 Quartic linear search produced a step of -0.55174. Iteration 1 RMS(Cart)= 0.07904054 RMS(Int)= 0.00402359 Iteration 2 RMS(Cart)= 0.00457226 RMS(Int)= 0.00053318 Iteration 3 RMS(Cart)= 0.00001896 RMS(Int)= 0.00053290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03828 -0.00468 -0.00547 -0.00745 -0.01292 2.02535 R2 2.03335 -0.00083 -0.00263 0.00053 -0.00209 2.03125 R3 2.55061 -0.04218 -0.02181 -0.06153 -0.08335 2.46726 R4 2.03308 0.00106 -0.00046 0.00453 0.00408 2.03715 R5 2.88494 -0.01254 -0.00974 -0.02855 -0.03829 2.84665 R6 2.05210 -0.00029 -0.00159 -0.00087 -0.00246 2.04965 R7 2.05442 -0.00093 -0.00180 0.00045 -0.00135 2.05307 R8 2.94747 -0.00535 -0.01028 -0.01077 -0.02105 2.92642 R9 2.05264 -0.00055 -0.00169 -0.00133 -0.00302 2.04962 R10 2.05691 -0.00231 -0.00354 -0.00437 -0.00791 2.04900 R11 2.87630 -0.01016 -0.00607 -0.02567 -0.03174 2.84455 R12 2.03136 0.00176 -0.00075 0.00538 0.00463 2.03600 R13 2.51014 -0.01523 -0.00980 -0.01157 -0.02137 2.48877 R14 2.04064 -0.00533 -0.00683 -0.00865 -0.01548 2.02516 R15 2.02848 0.00119 0.00024 0.00389 0.00413 2.03261 A1 2.03289 0.00056 0.00110 -0.00914 -0.00723 2.02566 A2 2.12932 -0.00191 -0.00430 -0.00051 -0.00399 2.12533 A3 2.10769 0.00271 0.00695 0.01630 0.02407 2.13177 A4 2.06103 0.00485 0.01303 0.01541 0.03000 2.09103 A5 2.20086 -0.00717 -0.01317 -0.01399 -0.02559 2.17527 A6 2.02036 0.00237 -0.00150 -0.00422 -0.00414 2.01622 A7 1.90311 0.00335 0.00748 0.00749 0.01506 1.91816 A8 1.93467 -0.00179 -0.01465 -0.00595 -0.02040 1.91427 A9 1.98419 -0.00725 -0.00810 -0.03254 -0.04065 1.94354 A10 1.86605 -0.00070 0.00431 0.00627 0.01031 1.87636 A11 1.90206 0.00140 0.00283 0.00680 0.00953 1.91159 A12 1.86984 0.00536 0.00885 0.02034 0.02875 1.89859 A13 1.90469 0.00169 0.00250 0.00476 0.00717 1.91186 A14 1.87716 0.00462 0.00782 0.02108 0.02856 1.90572 A15 1.96580 -0.00875 -0.01611 -0.01618 -0.03227 1.93353 A16 1.87842 -0.00137 -0.00048 0.00348 0.00283 1.88125 A17 1.90926 0.00344 0.00594 0.00685 0.01289 1.92214 A18 1.92626 0.00065 0.00090 -0.01887 -0.01776 1.90850 A19 2.02372 0.00094 0.00030 -0.00683 -0.00516 2.01855 A20 2.20639 -0.00802 -0.02069 -0.02061 -0.03994 2.16645 A21 2.05057 0.00717 0.02085 0.02455 0.04675 2.09733 A22 2.11633 0.00041 0.00248 0.01262 0.01424 2.13058 A23 2.11469 0.00222 0.00410 0.01063 0.01388 2.12857 A24 2.04516 -0.00180 -0.00557 -0.01643 -0.02285 2.02231 D1 0.12564 -0.00563 -0.10354 -0.02972 -0.13359 -0.00794 D2 -2.96743 -0.00696 -0.18509 0.04349 -0.14129 -3.10873 D3 3.08667 0.00363 0.06584 0.01423 0.07977 -3.11675 D4 -0.00641 0.00230 -0.01571 0.08745 0.07206 0.06565 D5 -0.30564 0.00104 -0.00960 0.05048 0.04109 -0.26454 D6 1.74407 0.00117 -0.00852 0.05919 0.05064 1.79471 D7 -2.43161 0.00172 -0.01313 0.05833 0.04562 -2.38599 D8 2.88348 -0.00033 -0.08871 0.12170 0.03281 2.91629 D9 -1.35000 -0.00021 -0.08763 0.13042 0.04236 -1.30764 D10 0.75750 0.00034 -0.09224 0.12956 0.03734 0.79484 D11 -1.04436 0.00052 0.01018 -0.00625 0.00396 -1.04040 D12 0.98859 0.00231 0.01529 0.01186 0.02744 1.01603 D13 3.11486 0.00078 0.01155 -0.00754 0.00403 3.11889 D14 3.11227 0.00011 0.00403 0.00120 0.00525 3.11752 D15 -1.13797 0.00190 0.00915 0.01931 0.02873 -1.10924 D16 0.98831 0.00037 0.00540 -0.00009 0.00532 0.99363 D17 1.09916 -0.00259 -0.00730 -0.02028 -0.02788 1.07128 D18 3.13211 -0.00080 -0.00219 -0.00217 -0.00440 3.12771 D19 -1.02480 -0.00234 -0.00593 -0.02157 -0.02781 -1.05261 D20 -1.33624 -0.00102 -0.07771 0.08602 0.00800 -1.32824 D21 1.72700 0.00070 -0.00023 0.04208 0.04182 1.76882 D22 2.82557 0.00026 -0.07427 0.08596 0.01152 2.83710 D23 -0.39437 0.00198 0.00321 0.04202 0.04534 -0.34903 D24 0.76198 -0.00056 -0.07790 0.08882 0.01098 0.77297 D25 -2.45796 0.00116 -0.00041 0.04488 0.04480 -2.41316 D26 -2.97680 -0.00619 -0.19065 0.09202 -0.09839 -3.07519 D27 0.03429 0.00135 -0.05640 0.15413 0.09794 0.13223 D28 0.08537 -0.00470 -0.11139 0.04619 -0.06540 0.01998 D29 3.09647 0.00283 0.02286 0.10831 0.13093 -3.05579 Item Value Threshold Converged? Maximum Force 0.042185 0.000450 NO RMS Force 0.006640 0.000300 NO Maximum Displacement 0.274703 0.001800 NO RMS Displacement 0.081036 0.001200 NO Predicted change in Energy=-4.755173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055324 0.462274 0.739024 2 1 0 0.296589 -0.547419 0.665735 3 1 0 0.443736 1.085240 1.458917 4 6 0 -1.055190 0.895711 0.019967 5 1 0 -1.543226 0.231453 -0.674798 6 6 0 -1.575758 2.309128 0.041318 7 1 0 -1.191124 2.831174 0.910765 8 1 0 -1.227259 2.840722 -0.839760 9 6 0 -3.123911 2.339670 0.062179 10 1 0 -3.508569 1.838886 -0.819658 11 1 0 -3.479368 1.798530 0.931943 12 6 0 -3.629516 3.756493 0.115315 13 1 0 -3.554422 4.242923 1.073722 14 6 0 -4.093398 4.415060 -0.926603 15 1 0 -4.389697 5.443061 -0.864211 16 1 0 -4.253620 3.937302 -1.876874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071771 0.000000 3 H 1.074893 1.821089 0.000000 4 C 1.305620 2.080132 2.086451 0.000000 5 H 2.065436 2.405949 3.038044 1.078014 0.000000 6 C 2.491864 3.472095 2.754241 1.506385 2.197865 7 H 2.632722 3.699759 2.453879 2.134951 3.065377 8 H 3.085937 4.008507 3.340338 2.133497 2.633502 9 C 3.660460 4.516568 4.031449 2.523174 2.736106 10 H 4.031061 4.730758 4.623916 2.759278 2.543108 11 H 3.680609 4.453336 4.022093 2.742886 2.964118 12 C 4.900586 5.851575 5.052944 3.849717 4.171665 13 H 5.162269 6.159880 5.109266 4.308177 4.816027 14 C 5.891085 6.814230 6.112610 4.744736 4.906052 15 H 6.794512 7.758084 6.910108 5.707810 5.941307 16 H 6.045199 6.876190 6.428601 4.804085 4.746002 6 7 8 9 10 6 C 0.000000 7 H 1.084626 0.000000 8 H 1.086436 1.750924 0.000000 9 C 1.548595 2.167335 2.159129 0.000000 10 H 2.167524 3.057703 2.491677 1.084611 0.000000 11 H 2.162788 2.510551 3.049113 1.084284 1.752309 12 C 2.513616 2.726667 2.742562 1.505273 2.136825 13 H 2.953055 2.757674 3.323141 2.197938 3.060454 14 C 3.422037 3.782567 3.271213 2.494963 2.643887 15 H 4.308105 4.494815 4.095580 3.477276 3.710586 16 H 3.674419 4.286412 3.381856 2.754740 2.464986 11 12 13 14 15 11 H 0.000000 12 C 2.126745 0.000000 13 H 2.449651 1.077402 0.000000 14 C 3.267638 1.317001 2.078804 0.000000 15 H 4.163829 2.093288 2.427673 1.071667 0.000000 16 H 3.614314 2.095475 3.047670 1.075610 1.819701 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 -2.989084 -0.218638 -0.023374 2 1 0 -3.911967 0.307788 0.117533 3 1 0 -3.057291 -1.290858 -0.056322 4 6 0 -1.847099 0.407810 -0.113252 5 1 0 -1.819925 1.483781 -0.052737 6 6 0 -0.519285 -0.262585 -0.351317 7 1 0 -0.606411 -1.328655 -0.171547 8 1 0 -0.222678 -0.129108 -1.387923 9 6 0 0.582576 0.328069 0.562562 10 1 0 0.686759 1.389556 0.365656 11 1 0 0.286589 0.210936 1.599068 12 6 0 1.895844 -0.372061 0.336746 13 1 0 1.983431 -1.352165 0.775519 14 6 0 2.881097 0.120280 -0.385313 15 1 0 3.779717 -0.432345 -0.573884 16 1 0 2.857477 1.123824 -0.771677 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5897663 1.3705992 1.3599094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6240566689 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997321 -0.073136 0.001383 0.000972 Ang= -8.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998271 -0.058777 0.000700 0.000370 Ang= -6.74 deg. Keep R1 ints in memory in canonical form, NReq=4722497. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690751714 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0015 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 0.008073420 -0.006557866 0.010942266 2 1 0.000715275 -0.001347830 0.000111006 3 1 0.000886829 0.000661176 -0.001320259 4 6 -0.006186886 0.004320786 -0.010218444 5 1 0.000810714 0.000515099 -0.000119895 6 6 -0.002022627 -0.000770304 0.001739759 7 1 0.000479108 0.000406057 -0.000265129 8 1 -0.001613850 -0.000132813 -0.000178982 9 6 -0.003436193 0.000567663 0.001585538 10 1 0.000575398 -0.000013551 -0.000450814 11 1 0.001178020 -0.002142380 0.000277662 12 6 0.000557484 0.003040606 -0.002773093 13 1 0.002234236 0.001219249 -0.001616703 14 6 -0.005618271 -0.001580073 0.001916404 15 1 -0.000976947 0.001186260 0.000805357 16 1 0.004344290 0.000627922 -0.000434674 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942266 RMS 0.003272767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015175063 RMS 0.002269342 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -3.30D-03 DEPred=-4.76D-03 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 6.0000D-01 1.8755D+00 Trust test= 6.93D-01 RLast= 6.25D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00237 0.00237 0.00238 0.00240 Eigenvalues --- 0.00248 0.00383 0.02422 0.04035 0.04133 Eigenvalues --- 0.04588 0.05347 0.05375 0.09018 0.09065 Eigenvalues --- 0.12618 0.12770 0.15428 0.15875 0.15950 Eigenvalues --- 0.16001 0.16046 0.16057 0.21461 0.21965 Eigenvalues --- 0.22050 0.22750 0.26460 0.28415 0.28523 Eigenvalues --- 0.31639 0.35944 0.37102 0.37219 0.37227 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37243 Eigenvalues --- 0.37722 0.52651 RFO step: Lambda=-2.54890893D-03 EMin= 2.01876219D-03 Quartic linear search produced a step of -0.19374. Iteration 1 RMS(Cart)= 0.06807439 RMS(Int)= 0.02085101 Iteration 2 RMS(Cart)= 0.02260467 RMS(Int)= 0.00270654 Iteration 3 RMS(Cart)= 0.00105157 RMS(Int)= 0.00245151 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00245151 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00245151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02535 0.00150 0.00058 -0.00323 -0.00265 2.02270 R2 2.03125 -0.00009 -0.00052 -0.00187 -0.00238 2.02887 R3 2.46726 0.01518 0.00849 -0.02760 -0.01911 2.44815 R4 2.03715 -0.00061 -0.00095 -0.00081 -0.00176 2.03539 R5 2.84665 0.00375 0.00400 -0.01194 -0.00794 2.83871 R6 2.04965 0.00015 -0.00008 -0.00062 -0.00070 2.04894 R7 2.05307 -0.00044 -0.00037 -0.00024 -0.00061 2.05245 R8 2.92642 0.00119 0.00047 -0.00366 -0.00320 2.92322 R9 2.04962 0.00017 -0.00001 -0.00075 -0.00076 2.04886 R10 2.04900 0.00091 0.00029 -0.00125 -0.00096 2.04804 R11 2.84455 0.00397 0.00402 -0.00862 -0.00460 2.83996 R12 2.03600 -0.00073 -0.00116 -0.00037 -0.00153 2.03446 R13 2.48877 -0.00090 0.00070 -0.01750 -0.01680 2.47197 R14 2.02516 0.00145 0.00060 -0.00369 -0.00309 2.02207 R15 2.03261 -0.00054 -0.00072 -0.00089 -0.00161 2.03100 A1 2.02566 -0.00002 0.00179 0.00432 0.00521 2.03087 A2 2.12533 0.00061 -0.00074 -0.00329 -0.00492 2.12040 A3 2.13177 -0.00055 -0.00222 0.00186 -0.00126 2.13050 A4 2.09103 -0.00100 -0.00124 0.00716 0.00642 2.09745 A5 2.17527 0.00186 0.00033 -0.00770 -0.00687 2.16840 A6 2.01622 -0.00084 0.00027 -0.00007 0.00069 2.01692 A7 1.91816 -0.00091 -0.00029 0.00436 0.00409 1.92225 A8 1.91427 -0.00042 -0.00119 -0.00176 -0.00297 1.91130 A9 1.94354 0.00325 0.00503 -0.00986 -0.00483 1.93871 A10 1.87636 0.00058 -0.00048 0.00169 0.00122 1.87758 A11 1.91159 -0.00082 -0.00085 0.00300 0.00217 1.91376 A12 1.89859 -0.00177 -0.00246 0.00296 0.00048 1.89907 A13 1.91186 -0.00028 -0.00051 -0.00152 -0.00202 1.90984 A14 1.90572 -0.00199 -0.00279 0.00320 0.00043 1.90615 A15 1.93353 0.00095 0.00060 -0.00720 -0.00661 1.92692 A16 1.88125 0.00022 -0.00072 0.00126 0.00055 1.88180 A17 1.92214 -0.00048 -0.00041 0.00331 0.00288 1.92503 A18 1.90850 0.00155 0.00376 0.00120 0.00495 1.91344 A19 2.01855 -0.00020 0.00111 -0.00080 0.00038 2.01893 A20 2.16645 0.00210 0.00047 -0.00684 -0.00630 2.16015 A21 2.09733 -0.00189 -0.00173 0.00527 0.00361 2.10093 A22 2.13058 -0.00023 -0.00189 -0.00027 -0.01363 2.11694 A23 2.12857 -0.00051 -0.00125 0.00940 -0.00331 2.12526 A24 2.02231 0.00090 0.00247 0.00693 -0.00234 2.01997 D1 -0.00794 0.00043 -0.01048 0.00612 -0.00434 -0.01228 D2 -3.10873 -0.00042 -0.03762 0.02511 -0.01257 -3.12130 D3 -3.11675 -0.00103 0.00766 -0.10397 -0.09625 3.07019 D4 0.06565 -0.00189 -0.01948 -0.08499 -0.10448 -0.03883 D5 -0.26454 0.00126 -0.01133 0.14828 0.13691 -0.12764 D6 1.79471 0.00116 -0.01280 0.15189 0.13905 1.93377 D7 -2.38599 0.00076 -0.01345 0.14807 0.13460 -2.25139 D8 2.91629 0.00044 -0.03751 0.16637 0.12889 3.04518 D9 -1.30764 0.00034 -0.03898 0.16999 0.13103 -1.17661 D10 0.79484 -0.00006 -0.03962 0.16616 0.12658 0.92142 D11 -1.04040 0.00032 0.00281 -0.00170 0.00111 -1.03929 D12 1.01603 -0.00075 0.00005 0.00081 0.00085 1.01688 D13 3.11889 0.00049 0.00327 -0.00015 0.00312 3.12201 D14 3.11752 -0.00011 0.00040 -0.00274 -0.00233 3.11519 D15 -1.10924 -0.00118 -0.00235 -0.00022 -0.00259 -1.11183 D16 0.99363 0.00006 0.00087 -0.00119 -0.00032 0.99330 D17 1.07128 0.00068 0.00284 -0.00816 -0.00531 1.06597 D18 3.12771 -0.00039 0.00008 -0.00565 -0.00557 3.12214 D19 -1.05261 0.00085 0.00330 -0.00661 -0.00330 -1.05591 D20 -1.32824 0.00055 -0.02884 0.13109 0.10227 -1.22597 D21 1.76882 0.00076 -0.00818 0.06958 0.06138 1.83020 D22 2.83710 0.00060 -0.02831 0.13554 0.10725 2.94435 D23 -0.34903 0.00080 -0.00766 0.07403 0.06636 -0.28267 D24 0.77297 -0.00032 -0.02948 0.13130 0.10183 0.87479 D25 -2.41316 -0.00011 -0.00883 0.06979 0.06093 -2.35222 D26 -3.07519 -0.00081 -0.04788 0.04629 -0.00269 -3.07788 D27 0.13223 -0.00383 -0.03878 -0.25897 -0.29670 -0.16447 D28 0.01998 -0.00055 -0.02644 -0.01801 -0.04551 -0.02553 D29 -3.05579 -0.00357 -0.01734 -0.32327 -0.33952 2.88787 Item Value Threshold Converged? Maximum Force 0.015175 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.229094 0.001800 NO RMS Displacement 0.071677 0.001200 NO Predicted change in Energy=-1.991134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125955 0.459493 0.779637 2 1 0 0.228211 -0.548137 0.709373 3 1 0 0.357697 1.085245 1.505723 4 6 0 -1.044027 0.911067 -0.015073 5 1 0 -1.462529 0.274060 -0.776116 6 6 0 -1.568057 2.318617 0.012251 7 1 0 -1.163556 2.851012 0.865797 8 1 0 -1.247100 2.842595 -0.883334 9 6 0 -3.113663 2.335778 0.073220 10 1 0 -3.514487 1.825768 -0.795536 11 1 0 -3.441848 1.797312 0.954651 12 6 0 -3.620222 3.749631 0.127492 13 1 0 -3.433190 4.277169 1.047150 14 6 0 -4.168811 4.364913 -0.888203 15 1 0 -4.463666 5.391445 -0.822884 16 1 0 -4.158853 3.944242 -1.877165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070369 0.000000 3 H 1.073632 1.821779 0.000000 4 C 1.295507 2.067048 2.075569 0.000000 5 H 2.059413 2.396098 3.029527 1.077083 0.000000 6 C 2.474849 3.454104 2.731335 1.502181 2.193825 7 H 2.608332 3.676370 2.416950 2.133917 3.070170 8 H 3.114740 4.026204 3.372127 2.127420 2.579782 9 C 3.598036 4.459795 3.958059 2.514158 2.774581 10 H 3.978696 4.680594 4.564863 2.747539 2.572685 11 H 3.579879 4.362410 3.904774 2.734107 3.038677 12 C 4.843573 5.798261 4.982199 3.835955 4.189480 13 H 5.058064 6.066592 4.976896 4.262284 4.820030 14 C 5.863333 6.784108 6.080821 4.738743 4.906283 15 H 6.760765 7.722703 6.871048 5.693880 5.932675 16 H 5.955361 6.791021 6.325900 4.729659 4.685372 6 7 8 9 10 6 C 0.000000 7 H 1.084254 0.000000 8 H 1.086111 1.751145 0.000000 9 C 1.546903 2.167154 2.157757 0.000000 10 H 2.164257 3.055818 2.486501 1.084208 0.000000 11 H 2.161243 2.511731 3.047577 1.083777 1.751925 12 C 2.504489 2.718054 2.734263 1.502840 2.136448 13 H 2.895802 2.686644 3.250194 2.195367 3.067812 14 C 3.429588 3.794729 3.294522 2.480940 2.623736 15 H 4.303984 4.494014 4.104459 3.458700 3.689951 16 H 3.595104 4.206042 3.267970 2.735613 2.464358 11 12 13 14 15 11 H 0.000000 12 C 2.127806 0.000000 13 H 2.481597 1.076591 0.000000 14 C 3.243018 1.308113 2.072300 0.000000 15 H 4.137817 2.076093 2.408426 1.070034 0.000000 16 H 3.625270 2.084861 3.031343 1.074760 1.816264 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 -2.954083 -0.223452 0.016825 2 1 0 -3.877272 0.278105 0.221405 3 1 0 -3.011154 -1.285215 -0.131793 4 6 0 -1.842123 0.429644 -0.107066 5 1 0 -1.831531 1.502811 -0.015918 6 6 0 -0.517818 -0.207513 -0.418188 7 1 0 -0.608504 -1.287703 -0.394304 8 1 0 -0.206596 0.073437 -1.420109 9 6 0 0.567424 0.245745 0.586659 10 1 0 0.673855 1.323732 0.540569 11 1 0 0.254205 -0.013948 1.591161 12 6 0 1.878387 -0.421174 0.278242 13 1 0 1.923950 -1.477225 0.482516 14 6 0 2.886749 0.186318 -0.292125 15 1 0 3.782176 -0.341618 -0.546029 16 1 0 2.789655 1.170217 -0.713579 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6881588 1.3886606 1.3761701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5310927963 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998121 -0.061259 0.000796 -0.000432 Ang= -7.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688331833 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0010 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 0.021858386 -0.010813279 0.013530349 2 1 0.001430616 -0.002557685 0.001381245 3 1 -0.001618329 -0.000681654 0.002842743 4 6 -0.014780954 0.009649288 -0.016840258 5 1 -0.001412394 -0.000594126 0.001202492 6 6 -0.000823957 -0.000618310 -0.001065532 7 1 0.000436266 0.000070414 0.000150306 8 1 -0.001697526 0.000794754 -0.000231502 9 6 0.001919000 0.001730232 0.000492170 10 1 -0.000269143 0.000293856 -0.000169438 11 1 0.000755986 -0.001649407 0.000612968 12 6 0.003478849 -0.004510663 0.005022454 13 1 -0.006510277 -0.001571603 0.002206794 14 6 0.011412032 0.013174616 -0.010888010 15 1 -0.003278998 0.002404013 -0.000006600 16 1 -0.010899558 -0.005120448 0.001759817 ------------------------------------------------------------------- Cartesian Forces: Max 0.021858386 RMS 0.006629439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031146548 RMS 0.004906630 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 2.42D-03 DEPred=-1.99D-03 R=-1.22D+00 Trust test=-1.22D+00 RLast= 6.14D-01 DXMaxT set to 3.00D-01 ITU= -1 1 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00237 0.00237 0.00238 0.00244 Eigenvalues --- 0.00309 0.02129 0.03506 0.04134 0.04203 Eigenvalues --- 0.05212 0.05376 0.05410 0.08709 0.09001 Eigenvalues --- 0.12431 0.12691 0.15440 0.15775 0.15953 Eigenvalues --- 0.16001 0.16024 0.16046 0.20822 0.21590 Eigenvalues --- 0.21972 0.22875 0.26403 0.27537 0.28488 Eigenvalues --- 0.28529 0.35893 0.37017 0.37112 0.37223 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37292 0.51221 RFO step: Lambda=-3.21914814D-03 EMin= 1.66865368D-03 Quartic linear search produced a step of -0.72203. Iteration 1 RMS(Cart)= 0.09239272 RMS(Int)= 0.00800012 Iteration 2 RMS(Cart)= 0.00855533 RMS(Int)= 0.00029678 Iteration 3 RMS(Cart)= 0.00011534 RMS(Int)= 0.00027387 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02270 0.00279 0.00191 0.00657 0.00848 2.03118 R2 2.02887 0.00080 0.00172 -0.00064 0.00109 2.02996 R3 2.44815 0.03115 0.01380 0.06627 0.08006 2.52822 R4 2.03539 0.00005 0.00127 -0.00337 -0.00210 2.03329 R5 2.83871 0.00655 0.00573 0.01974 0.02547 2.86418 R6 2.04894 0.00032 0.00051 0.00110 0.00161 2.05055 R7 2.05245 0.00007 0.00044 -0.00081 -0.00036 2.05209 R8 2.92322 0.00340 0.00231 0.00952 0.01183 2.93505 R9 2.04886 0.00010 0.00055 0.00110 0.00165 2.05051 R10 2.04804 0.00109 0.00069 0.00438 0.00507 2.05311 R11 2.83996 0.00600 0.00332 0.02037 0.02369 2.86365 R12 2.03446 -0.00002 0.00111 -0.00360 -0.00249 2.03197 R13 2.47197 0.01317 0.01213 -0.00770 0.00442 2.47640 R14 2.02207 0.00321 0.00223 0.00709 0.00932 2.03139 R15 2.03100 0.00028 0.00116 -0.00306 -0.00190 2.02910 A1 2.03087 -0.00130 -0.00376 0.00287 -0.00024 2.03062 A2 2.12040 0.00177 0.00355 0.00455 0.00875 2.12915 A3 2.13050 -0.00031 0.00091 -0.00886 -0.00730 2.12320 A4 2.09745 -0.00205 -0.00463 -0.00988 -0.01516 2.08229 A5 2.16840 0.00420 0.00496 0.01404 0.01835 2.18675 A6 2.01692 -0.00212 -0.00050 -0.00218 -0.00334 2.01357 A7 1.92225 -0.00156 -0.00295 -0.00277 -0.00574 1.91651 A8 1.91130 0.00007 0.00215 0.00336 0.00567 1.91697 A9 1.93871 0.00396 0.00349 0.02586 0.02935 1.96806 A10 1.87758 0.00068 -0.00088 -0.00315 -0.00418 1.87340 A11 1.91376 -0.00096 -0.00157 -0.00415 -0.00584 1.90792 A12 1.89907 -0.00231 -0.00035 -0.02031 -0.02079 1.87828 A13 1.90984 -0.00047 0.00146 -0.00704 -0.00565 1.90419 A14 1.90615 -0.00272 -0.00031 -0.02389 -0.02442 1.88173 A15 1.92692 0.00444 0.00477 0.01193 0.01672 1.94364 A16 1.88180 0.00059 -0.00040 -0.00287 -0.00345 1.87835 A17 1.92503 -0.00195 -0.00208 -0.00408 -0.00609 1.91894 A18 1.91344 -0.00001 -0.00357 0.02530 0.02187 1.93532 A19 2.01893 -0.00151 -0.00027 0.00235 0.00140 2.02033 A20 2.16015 0.00398 0.00455 0.01975 0.02362 2.18377 A21 2.10093 -0.00231 -0.00260 -0.01860 -0.02188 2.07905 A22 2.11694 0.00160 0.00984 -0.00450 0.00531 2.12225 A23 2.12526 0.00115 0.00239 -0.00122 0.00114 2.12639 A24 2.01997 -0.00040 0.00169 0.01270 0.01435 2.03432 D1 -0.01228 -0.00001 0.00313 0.03265 0.03563 0.02335 D2 -3.12130 -0.00115 0.00908 -0.04424 -0.03501 3.12688 D3 3.07019 0.00336 0.06950 0.00263 0.07197 -3.14103 D4 -0.03883 0.00222 0.07544 -0.07425 0.00133 -0.03749 D5 -0.12764 0.00118 -0.09885 0.20365 0.10493 -0.02271 D6 1.93377 0.00112 -0.10040 0.20019 0.09980 2.03357 D7 -2.25139 0.00080 -0.09719 0.19349 0.09647 -2.15492 D8 3.04518 0.00010 -0.09306 0.13012 0.03698 3.08216 D9 -1.17661 0.00004 -0.09461 0.12665 0.03186 -1.14475 D10 0.92142 -0.00028 -0.09140 0.11996 0.02852 0.94995 D11 -1.03929 0.00007 -0.00080 0.00571 0.00490 -1.03439 D12 1.01688 -0.00108 -0.00061 -0.01576 -0.01617 1.00071 D13 3.12201 -0.00005 -0.00225 0.00772 0.00548 3.12749 D14 3.11519 0.00006 0.00168 -0.00509 -0.00343 3.11175 D15 -1.11183 -0.00108 0.00187 -0.02656 -0.02451 -1.13634 D16 0.99330 -0.00005 0.00023 -0.00308 -0.00286 0.99045 D17 1.06597 0.00113 0.00383 0.01282 0.01646 1.08244 D18 3.12214 -0.00002 0.00402 -0.00865 -0.00461 3.11753 D19 -1.05591 0.00101 0.00238 0.01483 0.01704 -1.03887 D20 -1.22597 -0.00010 -0.07384 0.08173 0.00758 -1.21839 D21 1.83020 0.00191 -0.04432 0.12787 0.08365 1.91385 D22 2.94435 -0.00114 -0.07744 0.08540 0.00774 2.95209 D23 -0.28267 0.00087 -0.04791 0.13153 0.08381 -0.19886 D24 0.87479 -0.00067 -0.07352 0.07583 0.00222 0.87701 D25 -2.35222 0.00133 -0.04400 0.12197 0.07829 -2.27393 D26 -3.07788 -0.00309 0.00194 -0.08239 -0.08015 3.12516 D27 -0.16447 0.00944 0.21423 -0.04345 0.17107 0.00660 D28 -0.02553 -0.00094 0.03286 -0.03310 -0.00054 -0.02607 D29 2.88787 0.01160 0.24514 0.00584 0.25068 3.13855 Item Value Threshold Converged? Maximum Force 0.031147 0.000450 NO RMS Force 0.004907 0.000300 NO Maximum Displacement 0.491782 0.001800 NO RMS Displacement 0.096360 0.001200 NO Predicted change in Energy=-2.455543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115077 0.393224 0.836151 2 1 0 0.225347 -0.624309 0.772486 3 1 0 0.296528 0.984666 1.632828 4 6 0 -0.984214 0.906123 -0.042170 5 1 0 -1.373358 0.279305 -0.825355 6 6 0 -1.526851 2.321012 -0.012792 7 1 0 -1.122421 2.852256 0.842584 8 1 0 -1.211522 2.855147 -0.904133 9 6 0 -3.078403 2.368587 0.039532 10 1 0 -3.478799 1.862706 -0.832919 11 1 0 -3.398561 1.813900 0.917150 12 6 0 -3.585592 3.795753 0.087737 13 1 0 -3.397175 4.327936 1.002880 14 6 0 -4.210791 4.407040 -0.888348 15 1 0 -4.560075 5.418638 -0.787235 16 1 0 -4.419092 3.918226 -1.821416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074856 0.000000 3 H 1.074206 1.825940 0.000000 4 C 1.337875 2.113983 2.109997 0.000000 5 H 2.087307 2.434229 3.054295 1.075971 0.000000 6 C 2.535779 3.515932 2.796175 1.515661 2.202813 7 H 2.657371 3.729330 2.475034 2.142271 3.076535 8 H 3.208090 4.120954 3.494150 2.143209 2.582122 9 C 3.649378 4.517678 3.980451 2.555603 2.832015 10 H 4.032343 4.741652 4.593904 2.786268 2.634406 11 H 3.578568 4.370183 3.854025 2.751986 3.081031 12 C 4.917499 5.876145 5.035908 3.890245 4.253601 13 H 5.126590 6.140072 5.021726 4.315474 4.881567 14 C 5.988279 6.910294 6.195555 4.835622 5.009310 15 H 6.902765 7.864490 7.007382 5.805574 6.047260 16 H 6.165456 6.995268 6.540234 4.902742 4.848750 6 7 8 9 10 6 C 0.000000 7 H 1.085105 0.000000 8 H 1.085920 1.748991 0.000000 9 C 1.553163 2.169031 2.147670 0.000000 10 H 2.166276 3.055984 2.475995 1.085082 0.000000 11 H 2.150640 2.502910 3.030579 1.086459 1.752587 12 C 2.534439 2.743573 2.739481 1.515376 2.143754 13 H 2.925311 2.716217 3.253135 2.206514 3.074765 14 C 3.510220 3.866719 3.377016 2.509692 2.648117 15 H 4.404032 4.589128 4.218763 3.490230 3.716974 16 H 3.766600 4.370496 3.501436 2.768024 2.467072 11 12 13 14 15 11 H 0.000000 12 C 2.156536 0.000000 13 H 2.515498 1.075271 0.000000 14 C 3.262502 1.310454 2.060333 0.000000 15 H 4.153093 2.085413 2.397182 1.074966 0.000000 16 H 3.601308 2.086765 3.031308 1.073753 1.827742 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 -3.013750 -0.228961 0.068009 2 1 0 -3.936163 0.272592 0.298042 3 1 0 -3.058654 -1.299748 -0.004915 4 6 0 -1.875418 0.441878 -0.141954 5 1 0 -1.873215 1.514605 -0.058504 6 6 0 -0.532304 -0.188072 -0.452497 7 1 0 -0.625442 -1.269163 -0.456952 8 1 0 -0.204558 0.112582 -1.443159 9 6 0 0.573977 0.228117 0.555096 10 1 0 0.685167 1.307293 0.534620 11 1 0 0.238320 -0.049111 1.550521 12 6 0 1.896888 -0.434210 0.227080 13 1 0 1.943159 -1.494971 0.396943 14 6 0 2.952141 0.182618 -0.245417 15 1 0 3.869030 -0.341986 -0.444559 16 1 0 2.953155 1.239691 -0.433937 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0472131 1.3405370 1.3243534 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1217454144 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997266 -0.073879 0.001559 0.000449 Ang= -8.48 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012840 0.000747 0.000926 Ang= -1.48 deg. Keep R1 ints in memory in canonical form, NReq=4722250. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691337251 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015932966 0.011668141 -0.018101118 2 1 -0.001135134 0.001240545 -0.000789672 3 1 -0.000853856 0.000139316 0.000503917 4 6 0.011470275 -0.009113590 0.018888596 5 1 0.000865176 -0.000374468 -0.001118039 6 6 0.004245918 0.001194001 -0.000089957 7 1 0.000194634 -0.000294474 -0.000079102 8 1 0.000889459 -0.000542778 -0.000357956 9 6 0.001811689 -0.001672903 -0.000397764 10 1 -0.000304487 0.000383112 -0.000000949 11 1 -0.001955619 0.002319761 -0.000302695 12 6 0.003888324 -0.006709516 0.007138735 13 1 0.000781906 -0.000516570 0.001621091 14 6 -0.004788280 0.002852437 -0.004857019 15 1 0.001566210 -0.000606281 -0.001324795 16 1 -0.000743250 0.000033266 -0.000733273 ------------------------------------------------------------------- Cartesian Forces: Max 0.018888596 RMS 0.005603495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028716051 RMS 0.003901691 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 DE= -5.86D-04 DEPred=-2.46D-03 R= 2.38D-01 Trust test= 2.38D-01 RLast= 6.35D-01 DXMaxT set to 3.00D-01 ITU= 0 -1 1 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00252 0.02248 0.03430 0.03989 0.04132 Eigenvalues --- 0.05045 0.05355 0.05406 0.09033 0.09239 Eigenvalues --- 0.12601 0.12880 0.15371 0.15891 0.15984 Eigenvalues --- 0.16008 0.16033 0.16080 0.21384 0.21850 Eigenvalues --- 0.22017 0.22593 0.26396 0.28406 0.28508 Eigenvalues --- 0.35071 0.36051 0.37109 0.37221 0.37226 Eigenvalues --- 0.37228 0.37230 0.37230 0.37231 0.37248 Eigenvalues --- 0.39084 0.65078 RFO step: Lambda=-9.37352559D-04 EMin= 1.89982069D-03 Quartic linear search produced a step of -0.41306. Iteration 1 RMS(Cart)= 0.05421800 RMS(Int)= 0.00153913 Iteration 2 RMS(Cart)= 0.00187659 RMS(Int)= 0.00009187 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00009185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03118 -0.00149 -0.00241 0.00001 -0.00240 2.02878 R2 2.02996 0.00012 0.00054 0.00014 0.00068 2.03063 R3 2.52822 -0.02872 -0.02518 -0.01369 -0.03887 2.48935 R4 2.03329 0.00072 0.00160 0.00030 0.00190 2.03519 R5 2.86418 -0.00531 -0.00724 -0.00295 -0.01019 2.85399 R6 2.05055 -0.00013 -0.00037 -0.00007 -0.00044 2.05011 R7 2.05209 0.00029 0.00040 -0.00008 0.00033 2.05242 R8 2.93505 -0.00034 -0.00357 0.00174 -0.00183 2.93323 R9 2.05051 -0.00007 -0.00037 -0.00006 -0.00043 2.05008 R10 2.05311 -0.00085 -0.00170 -0.00010 -0.00179 2.05132 R11 2.86365 -0.00484 -0.00789 -0.00183 -0.00972 2.85393 R12 2.03197 0.00126 0.00166 0.00089 0.00255 2.03452 R13 2.47640 0.00811 0.00511 0.01632 0.02143 2.49783 R14 2.03139 -0.00120 -0.00258 0.00036 -0.00221 2.02918 R15 2.02910 0.00077 0.00145 0.00040 0.00185 2.03095 A1 2.03062 0.00103 -0.00205 0.00177 -0.00052 2.03011 A2 2.12915 -0.00123 -0.00158 -0.00091 -0.00273 2.12642 A3 2.12320 0.00021 0.00354 -0.00027 0.00303 2.12624 A4 2.08229 0.00096 0.00361 0.00016 0.00401 2.08630 A5 2.18675 -0.00274 -0.00474 -0.00178 -0.00628 2.18047 A6 2.01357 0.00180 0.00109 0.00147 0.00280 2.01638 A7 1.91651 0.00143 0.00068 0.00029 0.00097 1.91748 A8 1.91697 0.00059 -0.00111 0.00089 -0.00024 1.91673 A9 1.96806 -0.00487 -0.01013 -0.00498 -0.01511 1.95295 A10 1.87340 -0.00063 0.00122 0.00180 0.00303 1.87643 A11 1.90792 0.00120 0.00152 0.00046 0.00198 1.90990 A12 1.87828 0.00248 0.00839 0.00190 0.01029 1.88858 A13 1.90419 0.00047 0.00317 0.00128 0.00446 1.90865 A14 1.88173 0.00226 0.00991 0.00108 0.01102 1.89276 A15 1.94364 -0.00099 -0.00418 0.00078 -0.00340 1.94024 A16 1.87835 -0.00011 0.00120 0.00062 0.00185 1.88020 A17 1.91894 0.00031 0.00132 -0.00120 0.00011 1.91905 A18 1.93532 -0.00185 -0.01108 -0.00246 -0.01356 1.92176 A19 2.02033 -0.00041 -0.00073 -0.00224 -0.00290 2.01743 A20 2.18377 -0.00201 -0.00715 0.00023 -0.00686 2.17691 A21 2.07905 0.00241 0.00755 0.00206 0.00967 2.08872 A22 2.12225 0.00053 0.00344 0.00138 0.00456 2.12681 A23 2.12639 0.00036 0.00090 0.00106 0.00170 2.12810 A24 2.03432 -0.00087 -0.00496 -0.00115 -0.00638 2.02795 D1 0.02335 -0.00042 -0.01292 -0.01169 -0.02458 -0.00123 D2 3.12688 0.00037 0.01965 -0.01642 0.00321 3.13009 D3 -3.14103 0.00038 0.01003 0.02052 0.03058 -3.11045 D4 -0.03749 0.00117 0.04261 0.01579 0.05837 0.02087 D5 -0.02271 -0.00045 -0.09989 0.15592 0.05600 0.03330 D6 2.03357 0.00000 -0.09866 0.15881 0.06014 2.09371 D7 -2.15492 0.00034 -0.09544 0.15855 0.06309 -2.09183 D8 3.08216 0.00030 -0.06851 0.15133 0.08283 -3.11819 D9 -1.14475 0.00075 -0.06728 0.15423 0.08697 -1.05778 D10 0.94995 0.00109 -0.06407 0.15397 0.08992 1.03986 D11 -1.03439 -0.00040 -0.00248 0.00198 -0.00050 -1.03489 D12 1.00071 0.00095 0.00633 0.00398 0.01028 1.01099 D13 3.12749 -0.00047 -0.00355 0.00213 -0.00142 3.12607 D14 3.11175 0.00022 0.00238 0.00468 0.00706 3.11882 D15 -1.13634 0.00158 0.01119 0.00668 0.01784 -1.11849 D16 0.99045 0.00016 0.00131 0.00483 0.00614 0.99659 D17 1.08244 -0.00102 -0.00461 0.00127 -0.00331 1.07912 D18 3.11753 0.00033 0.00420 0.00327 0.00747 3.12500 D19 -1.03887 -0.00109 -0.00568 0.00142 -0.00423 -1.04311 D20 -1.21839 0.00014 -0.04537 0.09152 0.04619 -1.17221 D21 1.91385 -0.00025 -0.05991 0.09841 0.03850 1.95235 D22 2.95209 -0.00001 -0.04750 0.09021 0.04274 2.99483 D23 -0.19886 -0.00041 -0.06203 0.09710 0.03505 -0.16380 D24 0.87701 0.00109 -0.04298 0.09175 0.04878 0.92579 D25 -2.27393 0.00069 -0.05751 0.09864 0.04109 -2.23284 D26 3.12516 0.00163 0.03422 0.01556 0.04974 -3.10829 D27 0.00660 0.00053 0.05189 -0.05376 -0.00189 0.00470 D28 -0.02607 0.00120 0.01902 0.02264 0.04169 0.01562 D29 3.13855 0.00010 0.03670 -0.04668 -0.00994 3.12861 Item Value Threshold Converged? Maximum Force 0.028716 0.000450 NO RMS Force 0.003902 0.000300 NO Maximum Displacement 0.232506 0.001800 NO RMS Displacement 0.054443 0.001200 NO Predicted change in Energy=-1.135234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160853 0.399471 0.839188 2 1 0 0.178390 -0.616984 0.773470 3 1 0 0.173492 0.958987 1.693497 4 6 0 -0.971150 0.921002 -0.058989 5 1 0 -1.306154 0.317630 -0.885784 6 6 0 -1.501973 2.334561 -0.027633 7 1 0 -1.089966 2.864202 0.824818 8 1 0 -1.191062 2.864636 -0.923151 9 6 0 -3.052175 2.369303 0.042930 10 1 0 -3.463022 1.859364 -0.821985 11 1 0 -3.367996 1.825847 0.927941 12 6 0 -3.564009 3.789192 0.095342 13 1 0 -3.327180 4.336076 0.991971 14 6 0 -4.244713 4.380405 -0.871225 15 1 0 -4.561106 5.403875 -0.797434 16 1 0 -4.490578 3.872645 -1.785978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073586 0.000000 3 H 1.074564 1.824872 0.000000 4 C 1.317307 2.092805 2.093527 0.000000 5 H 2.072182 2.414643 3.041936 1.076975 0.000000 6 C 2.508895 3.489557 2.767973 1.510267 2.200631 7 H 2.634076 3.705405 2.445562 2.138050 3.075374 8 H 3.200657 4.107992 3.512883 2.138422 2.549879 9 C 3.588037 4.459614 3.888225 2.537445 2.849642 10 H 3.974305 4.683766 4.512489 2.769857 2.651998 11 H 3.511153 4.309077 3.725541 2.745477 3.132971 12 C 4.860554 5.820636 4.953087 3.869528 4.255850 13 H 5.054288 6.072032 4.914425 4.279968 4.874261 14 C 5.954096 6.873337 6.148531 4.831502 5.014129 15 H 6.861838 7.821848 6.955442 5.790443 6.039239 16 H 6.140110 6.964683 6.507664 4.907246 4.856855 6 7 8 9 10 6 C 0.000000 7 H 1.084870 0.000000 8 H 1.086093 1.750889 0.000000 9 C 1.552196 2.169456 2.154625 0.000000 10 H 2.168529 3.058276 2.486485 1.084855 0.000000 11 H 2.157302 2.505641 3.040505 1.085510 1.752825 12 C 2.526473 2.740187 2.742811 1.510234 2.139141 13 H 2.894311 2.683184 3.224256 2.201023 3.072946 14 C 3.524166 3.889455 3.409551 2.510450 2.639909 15 H 4.401315 4.596787 4.221461 3.491663 3.710789 16 H 3.793315 4.404245 3.556313 2.770188 2.457327 11 12 13 14 15 11 H 0.000000 12 C 2.141580 0.000000 13 H 2.511378 1.076622 0.000000 14 C 3.245212 1.321795 2.077337 0.000000 15 H 4.147615 2.097249 2.421722 1.073797 0.000000 16 H 3.579795 2.098776 3.047173 1.074730 1.823968 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 -2.977561 -0.225179 0.093043 2 1 0 -3.897770 0.267736 0.343715 3 1 0 -3.001695 -1.299342 0.076371 4 6 0 -1.871071 0.448566 -0.145798 5 1 0 -1.882092 1.524096 -0.091138 6 6 0 -0.537854 -0.172067 -0.489679 7 1 0 -0.636426 -1.251120 -0.543264 8 1 0 -0.210769 0.175073 -1.465438 9 6 0 0.556586 0.195539 0.547808 10 1 0 0.670366 1.273814 0.583703 11 1 0 0.225903 -0.134728 1.527556 12 6 0 1.876575 -0.450694 0.200222 13 1 0 1.903454 -1.524190 0.277661 14 6 0 2.953961 0.203923 -0.197095 15 1 0 3.861343 -0.305675 -0.461683 16 1 0 2.963876 1.273813 -0.298492 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9623659 1.3568401 1.3396436 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8021737208 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.020606 0.000313 -0.000017 Ang= -2.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692346680 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003464792 -0.000208595 0.000753730 2 1 0.000333503 0.000321524 -0.000297399 3 1 0.001281188 0.000517988 -0.000792535 4 6 0.000559199 -0.000152073 0.000564823 5 1 0.000559646 0.000373525 -0.000585615 6 6 0.000885784 0.000113364 0.000242628 7 1 0.000042284 -0.000082570 0.000034104 8 1 -0.000112844 -0.000242248 0.000025151 9 6 -0.000105770 -0.000045807 -0.000232980 10 1 0.000010777 0.000035729 0.000043478 11 1 -0.000195319 0.000254994 0.000038552 12 6 -0.004560943 0.002152860 -0.005176140 13 1 0.000124382 0.000170657 -0.000079802 14 6 0.005823268 -0.002001769 0.004162801 15 1 -0.000573738 -0.000576771 0.000647117 16 1 -0.000606622 -0.000630808 0.000652085 ------------------------------------------------------------------- Cartesian Forces: Max 0.005823268 RMS 0.001631845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007820611 RMS 0.001058360 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.01D-03 DEPred=-1.14D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 5.0454D-01 7.1645D-01 Trust test= 8.89D-01 RLast= 2.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 -1 1 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00237 0.00237 0.00240 Eigenvalues --- 0.00395 0.02224 0.03272 0.04050 0.04110 Eigenvalues --- 0.05128 0.05348 0.05395 0.08920 0.09111 Eigenvalues --- 0.12572 0.12792 0.15459 0.15857 0.15973 Eigenvalues --- 0.16021 0.16031 0.16103 0.21404 0.21599 Eigenvalues --- 0.21953 0.23013 0.27498 0.28458 0.28511 Eigenvalues --- 0.35893 0.37011 0.37110 0.37222 0.37223 Eigenvalues --- 0.37228 0.37230 0.37230 0.37231 0.37312 Eigenvalues --- 0.48909 0.58652 RFO step: Lambda=-1.65617936D-03 EMin= 1.53816495D-03 Quartic linear search produced a step of -0.06832. Iteration 1 RMS(Cart)= 0.07154016 RMS(Int)= 0.01536533 Iteration 2 RMS(Cart)= 0.01573564 RMS(Int)= 0.00498024 Iteration 3 RMS(Cart)= 0.00046375 RMS(Int)= 0.00495403 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00495403 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00495403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02878 -0.00018 0.00016 -0.00371 -0.00354 2.02524 R2 2.03063 0.00004 -0.00005 -0.00019 -0.00023 2.03040 R3 2.48935 -0.00162 0.00266 -0.05077 -0.04812 2.44123 R4 2.03519 0.00007 -0.00013 0.00117 0.00104 2.03623 R5 2.85399 -0.00105 0.00070 -0.01588 -0.01519 2.83880 R6 2.05011 0.00000 0.00003 -0.00064 -0.00061 2.04949 R7 2.05242 -0.00017 -0.00002 0.00018 0.00016 2.05258 R8 2.93323 0.00007 0.00012 -0.00188 -0.00175 2.93147 R9 2.05008 -0.00006 0.00003 -0.00069 -0.00066 2.04942 R10 2.05132 -0.00004 0.00012 -0.00213 -0.00201 2.04931 R11 2.85393 -0.00090 0.00066 -0.01412 -0.01346 2.84047 R12 2.03452 0.00005 -0.00017 0.00182 0.00164 2.03616 R13 2.49783 -0.00782 -0.00146 0.00035 -0.00111 2.49672 R14 2.02918 -0.00034 0.00015 -0.00380 -0.00365 2.02553 R15 2.03095 -0.00012 -0.00013 0.00077 0.00064 2.03159 A1 2.03011 0.00002 0.00004 0.00633 -0.01393 2.01618 A2 2.12642 -0.00005 0.00019 -0.00175 -0.02078 2.10564 A3 2.12624 0.00008 -0.00021 0.00535 -0.01406 2.11218 A4 2.08630 0.00041 -0.00027 0.00784 0.00744 2.09374 A5 2.18047 -0.00043 0.00043 -0.00976 -0.00946 2.17101 A6 2.01638 0.00002 -0.00019 0.00219 0.00188 2.01825 A7 1.91748 0.00039 -0.00007 0.00236 0.00226 1.91973 A8 1.91673 0.00024 0.00002 0.00059 0.00067 1.91739 A9 1.95295 -0.00122 0.00103 -0.02198 -0.02096 1.93199 A10 1.87643 -0.00008 -0.00021 0.00482 0.00456 1.88098 A11 1.90990 0.00028 -0.00014 0.00291 0.00271 1.91261 A12 1.88858 0.00044 -0.00070 0.01248 0.01174 1.90032 A13 1.90865 0.00005 -0.00030 0.00573 0.00540 1.91405 A14 1.89276 0.00008 -0.00075 0.01226 0.01146 1.90422 A15 1.94024 0.00012 0.00023 -0.00353 -0.00329 1.93695 A16 1.88020 0.00003 -0.00013 0.00188 0.00167 1.88187 A17 1.91905 -0.00004 -0.00001 0.00039 0.00039 1.91943 A18 1.92176 -0.00024 0.00093 -0.01630 -0.01536 1.90640 A19 2.01743 0.00018 0.00020 -0.00266 -0.00249 2.01493 A20 2.17691 -0.00014 0.00047 -0.00806 -0.00762 2.16929 A21 2.08872 -0.00004 -0.00066 0.01048 0.00978 2.09851 A22 2.12681 -0.00009 -0.00031 0.00269 -0.01011 2.11670 A23 2.12810 -0.00039 -0.00012 0.00335 -0.00925 2.11885 A24 2.02795 0.00052 0.00044 0.00098 -0.01151 2.01644 D1 -0.00123 0.00041 0.00168 0.08901 0.08785 0.08661 D2 3.13009 0.00048 -0.00022 0.12250 0.11949 -3.03360 D3 -3.11045 -0.00141 -0.00209 -0.29185 -0.29116 2.88158 D4 0.02087 -0.00134 -0.00399 -0.25837 -0.25951 -0.23863 D5 0.03330 -0.00004 -0.00383 0.07529 0.07150 0.10480 D6 2.09371 0.00023 -0.00411 0.08295 0.07884 2.17255 D7 -2.09183 0.00016 -0.00431 0.08475 0.08047 -2.01137 D8 -3.11819 0.00003 -0.00566 0.10761 0.10194 -3.01625 D9 -1.05778 0.00030 -0.00594 0.11527 0.10929 -0.94850 D10 1.03986 0.00023 -0.00614 0.11707 0.11091 1.15078 D11 -1.03489 0.00003 0.00003 0.00657 0.00661 -1.02828 D12 1.01099 0.00014 -0.00070 0.01895 0.01830 1.02929 D13 3.12607 -0.00002 0.00010 0.00453 0.00465 3.13072 D14 3.11882 0.00016 -0.00048 0.01621 0.01572 3.13454 D15 -1.11849 0.00027 -0.00122 0.02859 0.02741 -1.09108 D16 0.99659 0.00010 -0.00042 0.01418 0.01376 1.01035 D17 1.07912 -0.00014 0.00023 0.00186 0.00203 1.08116 D18 3.12500 -0.00003 -0.00051 0.01424 0.01372 3.13872 D19 -1.04311 -0.00020 0.00029 -0.00017 0.00007 -1.04304 D20 -1.17221 0.00015 -0.00316 0.06686 0.06367 -1.10854 D21 1.95235 0.00011 -0.00263 0.05087 0.04824 2.00059 D22 2.99483 0.00004 -0.00292 0.06172 0.05878 3.05361 D23 -0.16380 0.00000 -0.00239 0.04572 0.04335 -0.12045 D24 0.92579 0.00017 -0.00333 0.06916 0.06581 0.99160 D25 -2.23284 0.00013 -0.00281 0.05316 0.05039 -2.18246 D26 -3.10829 -0.00078 -0.00340 -0.13613 -0.13806 3.03684 D27 0.00470 0.00086 0.00013 0.16947 0.16819 0.17290 D28 0.01562 -0.00082 -0.00285 -0.15286 -0.15431 -0.13869 D29 3.12861 0.00082 0.00068 0.15273 0.15195 -3.00263 Item Value Threshold Converged? Maximum Force 0.007821 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.239582 0.001800 NO RMS Displacement 0.070668 0.001200 NO Predicted change in Energy=-1.057833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287634 0.369703 0.893682 2 1 0 0.116705 -0.614739 0.767396 3 1 0 0.165795 0.960493 1.668145 4 6 0 -0.980152 0.922678 -0.046266 5 1 0 -1.223633 0.364234 -0.935041 6 6 0 -1.472412 2.341620 -0.014964 7 1 0 -1.072870 2.853637 0.853624 8 1 0 -1.128827 2.870947 -0.899012 9 6 0 -3.022624 2.383337 0.024272 10 1 0 -3.423532 1.877849 -0.847455 11 1 0 -3.369776 1.853178 0.904298 12 6 0 -3.521829 3.800361 0.070993 13 1 0 -3.244989 4.360039 0.949119 14 6 0 -4.222367 4.374862 -0.890661 15 1 0 -4.635378 5.356329 -0.768028 16 1 0 -4.616534 3.805681 -1.713122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071712 0.000000 3 H 1.074441 1.815246 0.000000 4 C 1.291846 2.056403 2.062482 0.000000 5 H 2.054349 2.377643 3.010417 1.077526 0.000000 6 C 2.473417 3.446366 2.724718 1.502230 2.195106 7 H 2.605404 3.667719 2.404523 2.132370 3.069068 8 H 3.190232 4.059344 3.451981 2.131908 2.508764 9 C 3.505818 4.404098 3.859121 2.512009 2.869394 10 H 3.891005 4.621041 4.478063 2.743057 2.671751 11 H 3.420586 4.273747 3.725669 2.734905 3.194691 12 C 4.786047 5.763421 4.920804 3.841214 4.254500 13 H 4.967071 6.006865 4.869020 4.235059 4.858229 14 C 5.891290 6.817098 6.120569 4.810668 5.007944 15 H 6.821333 7.784181 6.950508 5.791276 6.048876 16 H 6.110707 6.935174 6.511430 4.930860 4.894971 6 7 8 9 10 6 C 0.000000 7 H 1.084546 0.000000 8 H 1.086176 1.753614 0.000000 9 C 1.551270 2.170380 2.162564 0.000000 10 H 2.171405 3.061282 2.500915 1.084506 0.000000 11 H 2.164165 2.505846 3.051169 1.084449 1.752752 12 C 2.517027 2.739744 2.744299 1.503112 2.132900 13 H 2.854032 2.645083 3.179799 2.193659 3.069336 14 C 3.530322 3.908450 3.439741 2.498531 2.622037 15 H 4.433952 4.645932 4.300021 3.473816 3.684387 16 H 3.861699 4.477960 3.701432 2.753570 2.426761 11 12 13 14 15 11 H 0.000000 12 C 2.123449 0.000000 13 H 2.510365 1.077490 0.000000 14 C 3.210557 1.321205 2.083333 0.000000 15 H 4.082951 2.089255 2.423709 1.071865 0.000000 16 H 3.495362 2.093196 3.045648 1.075070 1.816058 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 -2.923654 -0.205019 0.188714 2 1 0 -3.856371 0.306831 0.317610 3 1 0 -2.993187 -1.270310 0.067293 4 6 0 -1.864018 0.438622 -0.174280 5 1 0 -1.893217 1.511234 -0.272835 6 6 0 -0.550395 -0.209234 -0.508003 7 1 0 -0.656942 -1.288513 -0.501351 8 1 0 -0.235668 0.086713 -1.504568 9 6 0 0.542526 0.211653 0.509256 10 1 0 0.655191 1.290238 0.498548 11 1 0 0.230544 -0.079611 1.506183 12 6 0 1.856369 -0.445063 0.190062 13 1 0 1.865595 -1.520245 0.259944 14 6 0 2.941006 0.206226 -0.190688 15 1 0 3.878440 -0.298497 -0.314649 16 1 0 2.994612 1.279051 -0.146548 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0307088 1.3800336 1.3617689 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0253122229 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.018700 -0.000290 0.000285 Ang= 2.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722410. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685781420 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041356298 -0.008504258 0.009124575 2 1 -0.004343447 -0.005009536 0.005428386 3 1 -0.009625032 -0.003275266 0.009422553 4 6 -0.018719058 0.013139481 -0.024229506 5 1 -0.004926305 -0.001019751 0.002173241 6 6 -0.001282030 0.000092776 -0.001600045 7 1 -0.000352566 0.000163124 0.000248188 8 1 -0.001544430 0.000480001 0.000195113 9 6 -0.000016744 0.001905935 -0.000000784 10 1 0.000481796 -0.000304470 -0.000018257 11 1 0.001656057 -0.001815394 0.000669755 12 6 0.000192896 0.005535804 -0.008198706 13 1 -0.000016715 0.000754023 -0.001192187 14 6 -0.015573714 -0.008508737 0.016001404 15 1 0.005604597 0.004602082 -0.003498046 16 1 0.007108397 0.001764185 -0.004525683 ------------------------------------------------------------------- Cartesian Forces: Max 0.041356298 RMS 0.009240991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039312922 RMS 0.005872917 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 6.57D-03 DEPred=-1.06D-03 R=-6.21D+00 Trust test=-6.21D+00 RLast= 5.89D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 -1 1 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00237 0.00237 0.00239 0.00250 Eigenvalues --- 0.02201 0.03075 0.04120 0.04174 0.05106 Eigenvalues --- 0.05337 0.05370 0.05412 0.08912 0.08951 Eigenvalues --- 0.12510 0.12680 0.15133 0.15870 0.15991 Eigenvalues --- 0.16014 0.16050 0.16107 0.21073 0.21444 Eigenvalues --- 0.21955 0.22798 0.26107 0.28436 0.28509 Eigenvalues --- 0.35905 0.36691 0.37116 0.37221 0.37224 Eigenvalues --- 0.37228 0.37230 0.37231 0.37231 0.37270 Eigenvalues --- 0.44116 0.69191 RFO step: Lambda=-3.59463764D-04 EMin= 1.86211383D-03 Quartic linear search produced a step of -0.89679. Iteration 1 RMS(Cart)= 0.04813902 RMS(Int)= 0.00629587 Iteration 2 RMS(Cart)= 0.00706591 RMS(Int)= 0.00016733 Iteration 3 RMS(Cart)= 0.00005338 RMS(Int)= 0.00015786 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02524 0.00232 0.00318 -0.00100 0.00217 2.02741 R2 2.03040 0.00093 0.00021 0.00008 0.00029 2.03069 R3 2.44123 0.03931 0.04315 0.00470 0.04785 2.48908 R4 2.03623 -0.00015 -0.00093 0.00032 -0.00062 2.03561 R5 2.83880 0.00560 0.01362 -0.00615 0.00747 2.84628 R6 2.04949 0.00015 0.00055 -0.00009 0.00046 2.04995 R7 2.05258 -0.00041 -0.00014 -0.00007 -0.00022 2.05236 R8 2.93147 0.00065 0.00157 -0.00032 0.00125 2.93273 R9 2.04942 -0.00002 0.00059 -0.00024 0.00035 2.04977 R10 2.04931 0.00090 0.00180 -0.00038 0.00142 2.05073 R11 2.84047 0.00476 0.01207 -0.00555 0.00652 2.84699 R12 2.03616 -0.00058 -0.00147 0.00025 -0.00122 2.03494 R13 2.49672 -0.00522 0.00100 -0.02210 -0.02110 2.47561 R14 2.02553 0.00165 0.00327 -0.00162 0.00166 2.02719 R15 2.03159 -0.00008 -0.00058 -0.00033 -0.00091 2.03068 A1 2.01618 -0.00227 0.01249 -0.00138 0.01090 2.02708 A2 2.10564 0.00393 0.01863 0.00238 0.02081 2.12645 A3 2.11218 0.00406 0.01261 0.00501 0.01741 2.12959 A4 2.09374 -0.00070 -0.00667 0.00507 -0.00183 2.09191 A5 2.17101 0.00302 0.00848 -0.00167 0.00659 2.17760 A6 2.01825 -0.00228 -0.00168 -0.00302 -0.00492 2.01333 A7 1.91973 -0.00091 -0.00202 0.00149 -0.00050 1.91923 A8 1.91739 0.00001 -0.00060 0.00149 0.00086 1.91825 A9 1.93199 0.00336 0.01880 -0.00875 0.01006 1.94205 A10 1.88098 0.00070 -0.00409 0.00245 -0.00161 1.87938 A11 1.91261 -0.00111 -0.00243 0.00070 -0.00168 1.91092 A12 1.90032 -0.00214 -0.01053 0.00294 -0.00757 1.89275 A13 1.91405 -0.00088 -0.00485 0.00163 -0.00321 1.91084 A14 1.90422 -0.00248 -0.01028 0.00131 -0.00895 1.89526 A15 1.93695 0.00254 0.00295 0.00038 0.00333 1.94028 A16 1.88187 0.00050 -0.00150 -0.00002 -0.00148 1.88039 A17 1.91943 -0.00069 -0.00035 0.00072 0.00038 1.91981 A18 1.90640 0.00094 0.01377 -0.00405 0.00972 1.91612 A19 2.01493 -0.00018 0.00223 -0.00148 0.00067 2.01561 A20 2.16929 0.00250 0.00683 -0.00097 0.00578 2.17507 A21 2.09851 -0.00232 -0.00877 0.00128 -0.00757 2.09094 A22 2.11670 0.00195 0.00907 0.00060 0.01034 2.12704 A23 2.11885 0.00104 0.00830 -0.00018 0.00879 2.12763 A24 2.01644 0.00026 0.01032 0.00108 0.01207 2.02851 D1 0.08661 -0.00602 -0.07878 -0.04289 -0.12163 -0.03501 D2 -3.03360 -0.00800 -0.10716 -0.06503 -0.17224 3.07735 D3 2.88158 0.01304 0.26111 -0.02267 0.23848 3.12006 D4 -0.23863 0.01106 0.23272 -0.04481 0.18787 -0.05077 D5 0.10480 0.00099 -0.06412 0.08952 0.02535 0.13015 D6 2.17255 0.00130 -0.07070 0.09433 0.02361 2.19615 D7 -2.01137 0.00079 -0.07216 0.09337 0.02117 -1.99019 D8 -3.01625 -0.00093 -0.09142 0.06815 -0.02324 -3.03949 D9 -0.94850 -0.00062 -0.09801 0.07297 -0.02499 -0.97349 D10 1.15078 -0.00113 -0.09947 0.07201 -0.02743 1.12335 D11 -1.02828 0.00040 -0.00593 0.01476 0.00883 -1.01945 D12 1.02929 -0.00096 -0.01641 0.01645 0.00001 1.02930 D13 3.13072 0.00019 -0.00417 0.01251 0.00833 3.13905 D14 3.13454 0.00009 -0.01410 0.01811 0.00401 3.13855 D15 -1.09108 -0.00127 -0.02458 0.01980 -0.00480 -1.09588 D16 1.01035 -0.00011 -0.01234 0.01586 0.00352 1.01387 D17 1.08116 0.00113 -0.00182 0.01304 0.01125 1.09241 D18 3.13872 -0.00024 -0.01231 0.01473 0.00244 3.14116 D19 -1.04304 0.00092 -0.00006 0.01079 0.01075 -1.03228 D20 -1.10854 0.00043 -0.05710 0.07004 0.01299 -1.09554 D21 2.00059 0.00011 -0.04326 0.02825 -0.01505 1.98554 D22 3.05361 0.00033 -0.05272 0.06725 0.01458 3.06819 D23 -0.12045 0.00000 -0.03888 0.02547 -0.01346 -0.13391 D24 0.99160 -0.00044 -0.05902 0.06927 0.01030 1.00190 D25 -2.18246 -0.00076 -0.04519 0.02749 -0.01775 -2.20020 D26 3.03684 0.00690 0.12381 0.05365 0.17740 -3.06895 D27 0.17290 -0.00728 -0.15084 0.04694 -0.10396 0.06893 D28 -0.13869 0.00660 0.13838 0.00993 0.14838 0.00969 D29 -3.00263 -0.00758 -0.13627 0.00322 -0.13298 -3.13561 Item Value Threshold Converged? Maximum Force 0.039313 0.000450 NO RMS Force 0.005873 0.000300 NO Maximum Displacement 0.141657 0.001800 NO RMS Displacement 0.050253 0.001200 NO Predicted change in Energy=-3.889298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220244 0.386526 0.858216 2 1 0 0.083958 -0.640781 0.802236 3 1 0 0.090833 0.925372 1.734361 4 6 0 -0.945759 0.948778 -0.086465 5 1 0 -1.221565 0.381777 -0.959851 6 6 0 -1.474953 2.358130 -0.038782 7 1 0 -1.063495 2.879432 0.818955 8 1 0 -1.169937 2.898048 -0.930400 9 6 0 -3.024814 2.375223 0.039517 10 1 0 -3.436202 1.856619 -0.819768 11 1 0 -3.332225 1.835838 0.929585 12 6 0 -3.551468 3.785806 0.090674 13 1 0 -3.253888 4.360577 0.951298 14 6 0 -4.267660 4.347542 -0.851515 15 1 0 -4.565052 5.376914 -0.799283 16 1 0 -4.587585 3.804408 -1.721798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072861 0.000000 3 H 1.074594 1.822563 0.000000 4 C 1.317164 2.092081 2.095346 0.000000 5 H 2.075580 2.419703 3.045760 1.077201 0.000000 6 C 2.503223 3.482956 2.765595 1.506185 2.195118 7 H 2.631956 3.702543 2.447200 2.135666 3.070410 8 H 3.226269 4.134924 3.547103 2.135916 2.516973 9 C 3.534232 4.398009 3.831686 2.524497 2.867799 10 H 3.913974 4.610795 4.453175 2.750311 2.664470 11 H 3.433661 4.221394 3.632346 2.741250 3.184203 12 C 4.820922 5.772116 4.914280 3.856142 4.256697 13 H 5.000475 6.014733 4.858084 4.247916 4.859391 14 C 5.915607 6.823111 6.115101 4.813723 5.001773 15 H 6.821190 7.771152 6.921910 5.763313 6.012993 16 H 6.116540 6.924866 6.490106 4.908343 4.860562 6 7 8 9 10 6 C 0.000000 7 H 1.084789 0.000000 8 H 1.086062 1.752690 0.000000 9 C 1.551932 2.169913 2.157465 0.000000 10 H 2.169780 3.059623 2.496552 1.084693 0.000000 11 H 2.158699 2.499692 3.043571 1.085199 1.752563 12 C 2.523278 2.746256 2.739051 1.506562 2.136341 13 H 2.855637 2.647476 3.165855 2.196691 3.072413 14 C 3.523848 3.900320 3.420986 2.495726 2.626219 15 H 4.386357 4.595325 4.205802 3.476502 3.696917 16 H 3.822661 4.441871 3.623275 2.754461 2.435821 11 12 13 14 15 11 H 0.000000 12 C 2.134060 0.000000 13 H 2.526047 1.076843 0.000000 14 C 3.218076 1.310037 2.068342 0.000000 15 H 4.128930 2.085905 2.411768 1.072742 0.000000 16 H 3.532849 2.087807 3.038670 1.074588 1.823271 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 -2.948716 -0.218674 0.148112 2 1 0 -3.853632 0.277328 0.441612 3 1 0 -2.975304 -1.292936 0.150839 4 6 0 -1.864264 0.452176 -0.181805 5 1 0 -1.882206 1.529180 -0.191879 6 6 0 -0.538593 -0.174085 -0.526753 7 1 0 -0.643742 -1.251828 -0.591400 8 1 0 -0.201727 0.183158 -1.495478 9 6 0 0.542380 0.178208 0.529599 10 1 0 0.649639 1.255781 0.591966 11 1 0 0.207870 -0.177402 1.498774 12 6 0 1.866410 -0.452199 0.184262 13 1 0 1.877014 -1.528881 0.168971 14 6 0 2.943476 0.214348 -0.150164 15 1 0 3.845797 -0.281560 -0.451277 16 1 0 2.972134 1.288521 -0.141633 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7994298 1.3720800 1.3554832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4513165963 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006565 0.000275 -0.000001 Ang= -0.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 -0.025419 0.000608 -0.000296 Ang= -2.91 deg. Keep R1 ints in memory in canonical form, NReq=4722348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692215636 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001600272 -0.000228223 -0.000590491 2 1 0.001825115 0.000116290 -0.001142352 3 1 -0.001070282 0.000144278 0.000296399 4 6 0.000497713 -0.001692923 0.001365149 5 1 -0.000538485 -0.000665358 0.000870281 6 6 0.001707409 0.001727082 -0.001031357 7 1 -0.000220222 0.000096750 0.000047360 8 1 -0.000581423 0.000318818 0.000260959 9 6 -0.002053115 -0.001382354 0.001834578 10 1 0.000060481 -0.000087554 -0.000011092 11 1 0.000751095 -0.000997397 0.000146634 12 6 0.007190175 -0.001437309 0.003122374 13 1 -0.000220030 -0.000030488 0.000259908 14 6 -0.004821348 0.003797137 -0.005557920 15 1 -0.001772547 0.000095784 0.000715396 16 1 0.000845736 0.000225467 -0.000585825 ------------------------------------------------------------------- Cartesian Forces: Max 0.007190175 RMS 0.001886923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008812544 RMS 0.001289251 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 13 11 DE= 1.31D-04 DEPred=-3.89D-04 R=-3.37D-01 Trust test=-3.37D-01 RLast= 3.03D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 -1 1 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59922. Iteration 1 RMS(Cart)= 0.03868467 RMS(Int)= 0.00065903 Iteration 2 RMS(Cart)= 0.00101843 RMS(Int)= 0.00001499 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02741 0.00047 0.00082 0.00000 0.00082 2.02823 R2 2.03069 0.00000 -0.00003 0.00000 -0.00003 2.03065 R3 2.48908 -0.00151 0.00016 0.00000 0.00016 2.48924 R4 2.03561 -0.00022 -0.00026 0.00000 -0.00026 2.03536 R5 2.84628 0.00184 0.00462 0.00000 0.00462 2.85090 R6 2.04995 0.00000 0.00009 0.00000 0.00009 2.05005 R7 2.05236 -0.00022 0.00004 0.00000 0.00004 2.05239 R8 2.93273 0.00002 0.00030 0.00000 0.00030 2.93303 R9 2.04977 0.00003 0.00018 0.00000 0.00018 2.04996 R10 2.05073 0.00040 0.00035 0.00000 0.00035 2.05108 R11 2.84699 0.00199 0.00416 0.00000 0.00416 2.85115 R12 2.03494 0.00013 -0.00025 0.00000 -0.00025 2.03469 R13 2.47561 0.00881 0.01331 0.00000 0.01331 2.48893 R14 2.02719 0.00062 0.00119 0.00000 0.00119 2.02838 R15 2.03068 0.00011 0.00016 0.00000 0.00016 2.03084 A1 2.02708 0.00044 0.00182 0.00000 0.00183 2.02890 A2 2.12645 0.00018 -0.00002 0.00000 -0.00001 2.12644 A3 2.12959 -0.00061 -0.00201 0.00000 -0.00200 2.12759 A4 2.09191 -0.00076 -0.00336 0.00000 -0.00335 2.08856 A5 2.17760 0.00033 0.00172 0.00000 0.00173 2.17933 A6 2.01333 0.00044 0.00182 0.00000 0.00183 2.01517 A7 1.91923 0.00018 -0.00105 0.00000 -0.00105 1.91818 A8 1.91825 0.00059 -0.00092 0.00000 -0.00092 1.91734 A9 1.94205 -0.00034 0.00653 0.00000 0.00653 1.94858 A10 1.87938 -0.00001 -0.00177 0.00000 -0.00176 1.87761 A11 1.91092 -0.00007 -0.00061 0.00000 -0.00061 1.91031 A12 1.89275 -0.00035 -0.00250 0.00000 -0.00250 1.89025 A13 1.91084 0.00005 -0.00131 0.00000 -0.00131 1.90953 A14 1.89526 -0.00070 -0.00150 0.00000 -0.00150 1.89376 A15 1.94028 -0.00026 -0.00002 0.00000 -0.00002 1.94026 A16 1.88039 -0.00005 -0.00011 0.00000 -0.00011 1.88028 A17 1.91981 -0.00004 -0.00046 0.00000 -0.00046 1.91935 A18 1.91612 0.00100 0.00338 0.00000 0.00338 1.91949 A19 2.01561 -0.00050 0.00109 0.00000 0.00115 2.01676 A20 2.17507 0.00114 0.00110 0.00000 0.00117 2.17624 A21 2.09094 -0.00059 -0.00133 0.00000 -0.00126 2.08968 A22 2.12704 0.00027 -0.00014 0.00000 -0.00012 2.12692 A23 2.12763 -0.00014 0.00028 0.00000 0.00030 2.12793 A24 2.02851 -0.00013 -0.00034 0.00000 -0.00032 2.02819 D1 -0.03501 0.00165 0.02024 0.00000 0.02024 -0.01478 D2 3.07735 0.00196 0.03161 0.00000 0.03161 3.10896 D3 3.12006 0.00070 0.03156 0.00000 0.03156 -3.13157 D4 -0.05077 0.00101 0.04293 0.00000 0.04293 -0.00783 D5 0.13015 -0.00032 -0.05804 0.00000 -0.05803 0.07212 D6 2.19615 0.00013 -0.06139 0.00000 -0.06138 2.13477 D7 -1.99019 -0.00013 -0.06091 0.00000 -0.06090 -2.05109 D8 -3.03949 -0.00004 -0.04716 0.00000 -0.04716 -3.08666 D9 -0.97349 0.00041 -0.05051 0.00000 -0.05051 -1.02400 D10 1.12335 0.00015 -0.05003 0.00000 -0.05003 1.07332 D11 -1.01945 -0.00002 -0.00925 0.00000 -0.00925 -1.02870 D12 1.02930 -0.00045 -0.01097 0.00000 -0.01097 1.01832 D13 3.13905 0.00016 -0.00778 0.00000 -0.00778 3.13127 D14 3.13855 0.00002 -0.01182 0.00000 -0.01182 3.12673 D15 -1.09588 -0.00040 -0.01355 0.00000 -0.01355 -1.10943 D16 1.01387 0.00021 -0.01035 0.00000 -0.01035 1.00351 D17 1.09241 0.00027 -0.00796 0.00000 -0.00796 1.08445 D18 3.14116 -0.00016 -0.00968 0.00000 -0.00968 3.13147 D19 -1.03228 0.00045 -0.00649 0.00000 -0.00648 -1.03877 D20 -1.09554 -0.00056 -0.04594 0.00000 -0.04593 -1.14148 D21 1.98554 0.00056 -0.01989 0.00000 -0.01989 1.96565 D22 3.06819 -0.00042 -0.04396 0.00000 -0.04396 3.02424 D23 -0.13391 0.00070 -0.01791 0.00000 -0.01792 -0.15183 D24 1.00190 -0.00095 -0.04561 0.00000 -0.04560 0.95630 D25 -2.20020 0.00017 -0.01956 0.00000 -0.01956 -2.21977 D26 -3.06895 -0.00214 -0.02357 0.00000 -0.02358 -3.09253 D27 0.06893 -0.00149 -0.03849 0.00000 -0.03849 0.03044 D28 0.00969 -0.00096 0.00355 0.00000 0.00356 0.01325 D29 -3.13561 -0.00032 -0.01137 0.00000 -0.01136 3.13622 Item Value Threshold Converged? Maximum Force 0.008813 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.108939 0.001800 NO RMS Displacement 0.038575 0.001200 NO Predicted change in Energy=-1.063956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184363 0.394131 0.847466 2 1 0 0.141301 -0.626729 0.786218 3 1 0 0.140448 0.945603 1.710652 4 6 0 -0.961146 0.931930 -0.070428 5 1 0 -1.272749 0.343097 -0.916743 6 6 0 -1.491211 2.343858 -0.032252 7 1 0 -1.079474 2.869940 0.822488 8 1 0 -1.182525 2.878058 -0.926072 9 6 0 -3.041308 2.371651 0.041298 10 1 0 -3.452375 1.858468 -0.821511 11 1 0 -3.353867 1.829647 0.928203 12 6 0 -3.558971 3.787866 0.093470 13 1 0 -3.297441 4.345696 0.976494 14 6 0 -4.253982 4.367641 -0.863362 15 1 0 -4.562456 5.393628 -0.797592 16 1 0 -4.529937 3.845726 -1.761347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073295 0.000000 3 H 1.074576 1.823954 0.000000 4 C 1.317250 2.092522 2.094263 0.000000 5 H 2.073553 2.416646 3.043574 1.077065 0.000000 6 C 2.506629 3.487029 2.766792 1.508631 2.198429 7 H 2.632770 3.703823 2.445428 2.137098 3.073632 8 H 3.211177 4.119221 3.526606 2.137417 2.536583 9 C 3.566879 4.435559 3.865737 2.532263 2.856689 10 H 3.950907 4.655696 4.489270 2.762032 2.656348 11 H 3.480371 4.274358 3.688359 2.743770 3.153523 12 C 4.844990 5.801772 4.937553 3.864185 4.256027 13 H 5.032174 6.048650 4.890675 4.267098 4.868729 14 C 5.939488 6.854441 6.135707 4.824482 5.008747 15 H 6.846086 7.802466 6.942155 5.779702 6.028617 16 H 6.132163 6.950784 6.502152 4.907717 4.857060 6 7 8 9 10 6 C 0.000000 7 H 1.084837 0.000000 8 H 1.086080 1.751613 0.000000 9 C 1.552090 2.169642 2.155765 0.000000 10 H 2.169031 3.058834 2.490525 1.084790 0.000000 11 H 2.157863 2.503248 3.041747 1.085386 1.752721 12 C 2.525193 2.742619 2.741297 1.508762 2.138019 13 H 2.878784 2.668512 3.201030 2.199330 3.072967 14 C 3.524110 3.893932 3.414182 2.504589 2.634440 15 H 4.395383 4.596175 4.215273 3.485681 3.705429 16 H 3.805159 4.419735 3.583187 2.763773 2.448188 11 12 13 14 15 11 H 0.000000 12 C 2.138567 0.000000 13 H 2.517145 1.076710 0.000000 14 C 3.234397 1.317083 2.073771 0.000000 15 H 4.140171 2.092713 2.417810 1.073374 0.000000 16 H 3.561094 2.094390 3.043812 1.074673 1.823700 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 -2.966470 -0.222924 0.114826 2 1 0 -3.881037 0.270548 0.383183 3 1 0 -2.991341 -1.297165 0.104756 4 6 0 -1.868250 0.450567 -0.159888 5 1 0 -1.881629 1.527139 -0.130163 6 6 0 -0.538142 -0.172225 -0.504722 7 1 0 -0.639529 -1.250699 -0.563777 8 1 0 -0.207042 0.179867 -1.477334 9 6 0 0.550955 0.188084 0.540759 10 1 0 0.662343 1.266091 0.588338 11 1 0 0.218626 -0.153271 1.516000 12 6 0 1.872477 -0.451684 0.193429 13 1 0 1.892229 -1.527492 0.232805 14 6 0 2.950107 0.208206 -0.178010 15 1 0 3.855235 -0.296405 -0.457728 16 1 0 2.968082 1.281246 -0.234442 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9084489 1.3628276 1.3456782 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0587832672 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003151 0.000127 0.000020 Ang= -0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003403 -0.000148 0.000021 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=4722320. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692449930 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002751668 -0.000205704 0.000173999 2 1 0.000918199 0.000252286 -0.000658029 3 1 0.000354861 0.000341412 -0.000327694 4 6 0.000555713 -0.000748128 0.000948789 5 1 0.000149426 -0.000027416 0.000029479 6 6 0.001196243 0.000736783 -0.000314968 7 1 -0.000060154 -0.000020962 0.000035128 8 1 -0.000304663 -0.000011990 0.000113182 9 6 -0.000912437 -0.000555664 0.000559141 10 1 0.000028804 -0.000015554 0.000016174 11 1 0.000175635 -0.000244813 0.000081399 12 6 -0.000021662 0.000697489 -0.001834111 13 1 -0.000014552 0.000084843 0.000046154 14 6 0.001752737 0.000300608 0.000269805 15 1 -0.001052496 -0.000314338 0.000663867 16 1 -0.000013986 -0.000268852 0.000197687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751668 RMS 0.000702938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595974 RMS 0.000414568 Search for a local minimum. Step number 14 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 10 12 13 11 14 ITU= 0 -1 -1 1 0 -1 1 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00237 0.00237 0.00240 0.00929 Eigenvalues --- 0.02365 0.03398 0.04060 0.04169 0.04957 Eigenvalues --- 0.05229 0.05321 0.05392 0.09010 0.09226 Eigenvalues --- 0.12644 0.12841 0.15535 0.15827 0.15992 Eigenvalues --- 0.16016 0.16082 0.16149 0.20678 0.21640 Eigenvalues --- 0.21988 0.22995 0.28451 0.28503 0.28582 Eigenvalues --- 0.35898 0.37096 0.37197 0.37220 0.37224 Eigenvalues --- 0.37229 0.37230 0.37231 0.37243 0.37453 Eigenvalues --- 0.51218 0.69944 RFO step: Lambda=-4.64431443D-04 EMin= 1.08892909D-03 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.09584785 RMS(Int)= 0.00457726 Iteration 2 RMS(Cart)= 0.00646400 RMS(Int)= 0.00008603 Iteration 3 RMS(Cart)= 0.00003282 RMS(Int)= 0.00008187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 0.00008 0.00000 -0.00132 -0.00132 2.02692 R2 2.03065 0.00002 0.00000 0.00034 0.00034 2.03099 R3 2.48924 -0.00160 0.00000 -0.00263 -0.00263 2.48661 R4 2.03536 -0.00005 0.00000 0.00064 0.00064 2.03600 R5 2.85090 0.00009 0.00000 -0.00886 -0.00886 2.84204 R6 2.05005 -0.00001 0.00000 -0.00012 -0.00012 2.04992 R7 2.05239 -0.00019 0.00000 -0.00046 -0.00046 2.05194 R8 2.93303 0.00005 0.00000 -0.00058 -0.00058 2.93244 R9 2.04996 -0.00002 0.00000 -0.00037 -0.00037 2.04959 R10 2.05108 0.00014 0.00000 -0.00038 -0.00038 2.05070 R11 2.85115 0.00022 0.00000 -0.00759 -0.00759 2.84355 R12 2.03469 0.00008 0.00000 0.00087 0.00087 2.03556 R13 2.48893 -0.00131 0.00000 -0.03135 -0.03135 2.45757 R14 2.02838 0.00004 0.00000 -0.00224 -0.00224 2.02614 R15 2.03084 -0.00003 0.00000 -0.00010 -0.00010 2.03074 A1 2.02890 0.00019 0.00000 -0.00439 -0.00454 2.02436 A2 2.12644 0.00005 0.00000 0.00075 0.00059 2.12704 A3 2.12759 -0.00021 0.00000 0.00432 0.00416 2.13175 A4 2.08856 -0.00006 0.00000 0.00671 0.00669 2.09525 A5 2.17933 -0.00012 0.00000 -0.00330 -0.00332 2.17601 A6 2.01517 0.00017 0.00000 -0.00324 -0.00326 2.01191 A7 1.91818 0.00029 0.00000 0.00298 0.00294 1.92112 A8 1.91734 0.00038 0.00000 0.00354 0.00355 1.92088 A9 1.94858 -0.00087 0.00000 -0.01643 -0.01644 1.93214 A10 1.87761 -0.00005 0.00000 0.00504 0.00501 1.88263 A11 1.91031 0.00014 0.00000 0.00061 0.00058 1.91090 A12 1.89025 0.00012 0.00000 0.00506 0.00506 1.89531 A13 1.90953 0.00005 0.00000 0.00243 0.00242 1.91195 A14 1.89376 -0.00023 0.00000 0.00139 0.00139 1.89515 A15 1.94026 -0.00004 0.00000 0.00022 0.00022 1.94047 A16 1.88028 0.00000 0.00000 0.00022 0.00022 1.88049 A17 1.91935 -0.00004 0.00000 0.00094 0.00094 1.92029 A18 1.91949 0.00025 0.00000 -0.00516 -0.00516 1.91433 A19 2.01676 -0.00010 0.00000 -0.00176 -0.00192 2.01484 A20 2.17624 0.00035 0.00000 -0.00050 -0.00066 2.17558 A21 2.08968 -0.00024 0.00000 0.00325 0.00309 2.09277 A22 2.12692 0.00006 0.00000 0.00159 0.00127 2.12820 A23 2.12793 -0.00030 0.00000 -0.00153 -0.00184 2.12609 A24 2.02819 0.00027 0.00000 0.00067 0.00035 2.02855 D1 -0.01478 0.00091 0.00000 0.09262 0.09260 0.07782 D2 3.10896 0.00107 0.00000 0.10468 0.10470 -3.06953 D3 -3.13157 -0.00056 0.00000 0.05874 0.05873 -3.07284 D4 -0.00783 -0.00040 0.00000 0.07080 0.07082 0.06299 D5 0.07212 -0.00015 0.00000 0.11476 0.11477 0.18689 D6 2.13477 0.00019 0.00000 0.12486 0.12488 2.25965 D7 -2.05109 0.00004 0.00000 0.12294 0.12295 -1.92814 D8 -3.08666 0.00000 0.00000 0.12646 0.12644 -2.96022 D9 -1.02400 0.00035 0.00000 0.13656 0.13655 -0.88745 D10 1.07332 0.00020 0.00000 0.13464 0.13462 1.20794 D11 -1.02870 0.00001 0.00000 0.02226 0.02227 -1.00643 D12 1.01832 -0.00010 0.00000 0.02467 0.02469 1.04301 D13 3.13127 0.00004 0.00000 0.01931 0.01932 -3.13259 D14 3.12673 0.00011 0.00000 0.02897 0.02896 -3.12749 D15 -1.10943 0.00001 0.00000 0.03138 0.03138 -1.07806 D16 1.00351 0.00015 0.00000 0.02602 0.02601 1.02952 D17 1.08445 0.00003 0.00000 0.01975 0.01975 1.10420 D18 3.13147 -0.00008 0.00000 0.02217 0.02216 -3.12955 D19 -1.03877 0.00006 0.00000 0.01680 0.01680 -1.02197 D20 -1.14148 -0.00013 0.00000 0.04980 0.04982 -1.09166 D21 1.96565 0.00029 0.00000 0.08341 0.08339 2.04904 D22 3.02424 -0.00014 0.00000 0.04597 0.04598 3.07022 D23 -0.15183 0.00028 0.00000 0.07958 0.07956 -0.07227 D24 0.95630 -0.00027 0.00000 0.04828 0.04830 1.00459 D25 -2.21977 0.00015 0.00000 0.08189 0.08187 -2.13790 D26 -3.09253 -0.00132 0.00000 -0.08096 -0.08098 3.10968 D27 0.03044 -0.00007 0.00000 -0.03260 -0.03263 -0.00219 D28 0.01325 -0.00088 0.00000 -0.04613 -0.04610 -0.03285 D29 3.13622 0.00037 0.00000 0.00223 0.00225 3.13847 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.418688 0.001800 NO RMS Displacement 0.095955 0.001200 NO Predicted change in Energy=-2.710897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272852 0.366951 0.874761 2 1 0 0.122067 -0.625172 0.773786 3 1 0 -0.081112 0.857027 1.811864 4 6 0 -0.942883 0.950170 -0.096011 5 1 0 -1.170662 0.405533 -0.997284 6 6 0 -1.446939 2.366588 -0.056975 7 1 0 -1.021371 2.889919 0.792583 8 1 0 -1.146595 2.893722 -0.957512 9 6 0 -2.995419 2.395364 0.040013 10 1 0 -3.421723 1.860069 -0.801457 11 1 0 -3.294823 1.879145 0.946377 12 6 0 -3.512300 3.808286 0.067183 13 1 0 -3.197023 4.400229 0.910096 14 6 0 -4.287099 4.329743 -0.837830 15 1 0 -4.653578 5.334364 -0.760244 16 1 0 -4.617743 3.768272 -1.692370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072598 0.000000 3 H 1.074755 1.820934 0.000000 4 C 1.315859 2.091021 2.095546 0.000000 5 H 2.076561 2.422848 3.046683 1.077406 0.000000 6 C 2.499032 3.478875 2.763479 1.503941 2.192315 7 H 2.632945 3.696440 2.460827 2.135038 3.065629 8 H 3.241176 4.121834 3.599003 2.135668 2.488623 9 C 3.496231 4.402361 3.741540 2.513959 2.892257 10 H 3.867105 4.606112 4.358351 2.733170 2.687247 11 H 3.379965 4.239874 3.481627 2.735176 3.234410 12 C 4.794683 5.776112 4.850452 3.846734 4.265569 13 H 4.981902 6.024085 4.803786 4.242206 4.868453 14 C 5.894987 6.825631 6.063906 4.812026 5.013684 15 H 6.821963 7.789487 6.897080 5.782008 6.039889 16 H 6.085821 6.917375 6.429309 4.898433 4.865544 6 7 8 9 10 6 C 0.000000 7 H 1.084773 0.000000 8 H 1.085837 1.754574 0.000000 9 C 1.551781 2.169749 2.159066 0.000000 10 H 2.170389 3.059942 2.503797 1.084596 0.000000 11 H 2.158470 2.492769 3.044511 1.085183 1.752539 12 C 2.521830 2.752150 2.735505 1.504743 2.135015 13 H 2.851967 2.651095 3.156229 2.194806 3.071208 14 C 3.539806 3.923815 3.455322 2.486135 2.617153 15 H 4.425473 4.645375 4.277216 3.468086 3.686447 16 H 3.833175 4.458742 3.654274 2.741890 2.421864 11 12 13 14 15 11 H 0.000000 12 C 2.131165 0.000000 13 H 2.523241 1.077172 0.000000 14 C 3.189583 1.300492 2.061185 0.000000 15 H 4.086234 2.077514 2.405035 1.072189 0.000000 16 H 3.504554 2.078372 3.031608 1.074622 1.822852 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 -2.928281 -0.223570 0.186115 2 1 0 -3.865352 0.254338 0.395799 3 1 0 -2.914890 -1.294349 0.277512 4 6 0 -1.863373 0.461889 -0.171099 5 1 0 -1.896411 1.538609 -0.190816 6 6 0 -0.545915 -0.147401 -0.564679 7 1 0 -0.654955 -1.218975 -0.693407 8 1 0 -0.210398 0.269212 -1.509615 9 6 0 0.533897 0.137301 0.512807 10 1 0 0.633586 1.208228 0.652546 11 1 0 0.204049 -0.289799 1.454299 12 6 0 1.860299 -0.457220 0.123633 13 1 0 1.876682 -1.530128 0.029298 14 6 0 2.942464 0.229641 -0.096412 15 1 0 3.873037 -0.241920 -0.343906 16 1 0 2.960103 1.300946 -0.013898 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8218473 1.3792291 1.3627318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8513464346 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.028858 0.000068 -0.000665 Ang= -3.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722466. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691441008 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0014 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 0.000600410 -0.001149241 0.000018355 2 1 -0.003219090 -0.002227517 0.001209787 3 1 0.002586679 0.001955485 -0.001577568 4 6 0.003349619 -0.000691465 -0.001299926 5 1 0.002683673 0.000183384 -0.000267757 6 6 -0.004324529 -0.001131777 0.002196951 7 1 -0.000239024 0.000134896 -0.000151586 8 1 0.000002277 -0.000430016 0.000446450 9 6 0.001546676 0.001621147 -0.000372570 10 1 0.000065600 -0.000147888 -0.000071800 11 1 0.000637091 -0.000607417 0.000141374 12 6 0.010316842 -0.007371222 0.014844951 13 1 -0.000290501 -0.000225592 0.000345551 14 6 -0.014175064 0.008241337 -0.013863234 15 1 0.000936600 0.001666944 -0.001365369 16 1 -0.000477258 0.000178943 -0.000233607 ------------------------------------------------------------------- Cartesian Forces: Max 0.014844951 RMS 0.004405774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022976291 RMS 0.003098350 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 13 11 15 14 DE= 1.01D-03 DEPred=-2.71D-04 R=-3.72D+00 Trust test=-3.72D+00 RLast= 4.10D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 -1 1 0 -1 1 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00236 0.00237 0.00263 0.02319 Eigenvalues --- 0.03173 0.03420 0.04157 0.04273 0.04514 Eigenvalues --- 0.05061 0.05343 0.05403 0.08939 0.09167 Eigenvalues --- 0.12581 0.12793 0.15554 0.15858 0.15989 Eigenvalues --- 0.16017 0.16077 0.16138 0.21288 0.21633 Eigenvalues --- 0.22024 0.23767 0.28467 0.28505 0.29292 Eigenvalues --- 0.35964 0.37094 0.37218 0.37221 0.37225 Eigenvalues --- 0.37229 0.37231 0.37231 0.37240 0.37660 Eigenvalues --- 0.67896 0.71041 RFO step: Lambda=-1.57288377D-04 EMin= 1.61273603D-03 Quartic linear search produced a step of -0.84111. Iteration 1 RMS(Cart)= 0.05613134 RMS(Int)= 0.00221279 Iteration 2 RMS(Cart)= 0.00264968 RMS(Int)= 0.00005002 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00004975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02692 0.00076 0.00111 0.00079 0.00190 2.02882 R2 2.03099 -0.00002 -0.00029 0.00026 -0.00003 2.03097 R3 2.48661 0.00036 0.00221 -0.00039 0.00182 2.48844 R4 2.03600 -0.00044 -0.00054 -0.00029 -0.00083 2.03517 R5 2.84204 0.00388 0.00745 0.00205 0.00950 2.85154 R6 2.04992 -0.00015 0.00010 -0.00007 0.00003 2.04995 R7 2.05194 -0.00058 0.00039 -0.00083 -0.00044 2.05149 R8 2.93244 0.00146 0.00049 0.00161 0.00210 2.93454 R9 2.04959 0.00010 0.00031 -0.00007 0.00024 2.04983 R10 2.05070 0.00023 0.00032 0.00054 0.00086 2.05156 R11 2.84355 0.00360 0.00639 0.00240 0.00879 2.85234 R12 2.03556 0.00006 -0.00073 0.00025 -0.00048 2.03508 R13 2.45757 0.02298 0.02637 0.00274 0.02911 2.48668 R14 2.02614 0.00114 0.00188 0.00072 0.00260 2.02875 R15 2.03074 0.00024 0.00008 -0.00005 0.00003 2.03077 A1 2.02436 0.00069 0.00382 0.00027 0.00422 2.02858 A2 2.12704 0.00031 -0.00050 0.00086 0.00049 2.12753 A3 2.13175 -0.00099 -0.00350 -0.00133 -0.00470 2.12705 A4 2.09525 -0.00141 -0.00563 -0.00113 -0.00683 2.08842 A5 2.17601 0.00078 0.00279 -0.00013 0.00259 2.17860 A6 2.01191 0.00063 0.00274 0.00142 0.00409 2.01600 A7 1.92112 -0.00098 -0.00247 0.00096 -0.00148 1.91963 A8 1.92088 -0.00138 -0.00298 0.00225 -0.00073 1.92016 A9 1.93214 0.00401 0.01383 -0.00278 0.01106 1.94320 A10 1.88263 0.00052 -0.00422 0.00180 -0.00241 1.88022 A11 1.91090 -0.00106 -0.00049 -0.00105 -0.00153 1.90937 A12 1.89531 -0.00121 -0.00426 -0.00110 -0.00536 1.88995 A13 1.91195 -0.00069 -0.00204 -0.00055 -0.00259 1.90936 A14 1.89515 -0.00127 -0.00117 -0.00382 -0.00499 1.89016 A15 1.94047 0.00233 -0.00018 0.00328 0.00310 1.94357 A16 1.88049 0.00034 -0.00018 -0.00025 -0.00045 1.88005 A17 1.92029 -0.00070 -0.00079 -0.00062 -0.00140 1.91889 A18 1.91433 -0.00008 0.00434 0.00181 0.00616 1.92049 A19 2.01484 -0.00101 0.00162 -0.00091 0.00078 2.01562 A20 2.17558 0.00172 0.00055 0.00320 0.00382 2.17940 A21 2.09277 -0.00071 -0.00260 -0.00225 -0.00477 2.08799 A22 2.12820 0.00043 -0.00107 0.00060 -0.00035 2.12784 A23 2.12609 0.00028 0.00155 -0.00198 -0.00030 2.12578 A24 2.02855 -0.00066 -0.00030 0.00118 0.00101 2.02955 D1 0.07782 -0.00318 -0.07789 -0.02978 -0.10760 -0.02978 D2 -3.06953 -0.00374 -0.08806 0.00691 -0.08121 3.13244 D3 -3.07284 -0.00274 -0.04940 -0.05666 -0.10599 3.10435 D4 0.06299 -0.00330 -0.05957 -0.01997 -0.07960 -0.01661 D5 0.18689 0.00048 -0.09654 0.02739 -0.06919 0.11770 D6 2.25965 -0.00034 -0.10504 0.03158 -0.07351 2.18614 D7 -1.92814 -0.00017 -0.10341 0.02988 -0.07357 -2.00171 D8 -2.96022 -0.00006 -0.10635 0.06250 -0.04381 -3.00402 D9 -0.88745 -0.00088 -0.11485 0.06669 -0.04813 -0.93559 D10 1.20794 -0.00071 -0.11323 0.06499 -0.04819 1.15975 D11 -1.00643 0.00051 -0.01874 0.01272 -0.00603 -1.01245 D12 1.04301 -0.00020 -0.02077 0.00991 -0.01085 1.03216 D13 -3.13259 0.00032 -0.01625 0.01171 -0.00455 -3.13714 D14 -3.12749 -0.00016 -0.02436 0.01401 -0.01035 -3.13784 D15 -1.07806 -0.00087 -0.02639 0.01120 -0.01517 -1.09323 D16 1.02952 -0.00035 -0.02188 0.01300 -0.00887 1.02065 D17 1.10420 0.00051 -0.01661 0.01307 -0.00355 1.10065 D18 -3.12955 -0.00019 -0.01864 0.01026 -0.00838 -3.13793 D19 -1.02197 0.00032 -0.01413 0.01206 -0.00207 -1.02404 D20 -1.09166 0.00031 -0.04190 -0.00147 -0.04340 -1.13506 D21 2.04904 -0.00016 -0.07014 0.04785 -0.02227 2.02677 D22 3.07022 0.00010 -0.03868 -0.00254 -0.04125 3.02898 D23 -0.07227 -0.00037 -0.06692 0.04678 -0.02011 -0.09238 D24 1.00459 0.00016 -0.04062 -0.00295 -0.04360 0.96100 D25 -2.13790 -0.00032 -0.06886 0.04636 -0.02246 -2.16036 D26 3.10968 0.00196 0.06812 -0.03952 0.02864 3.13831 D27 -0.00219 0.00042 0.02744 -0.03114 -0.00365 -0.00584 D28 -0.03285 0.00147 0.03878 0.01185 0.05059 0.01774 D29 3.13847 -0.00007 -0.00189 0.02024 0.01830 -3.12642 Item Value Threshold Converged? Maximum Force 0.022976 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.295919 0.001800 NO RMS Displacement 0.056031 0.001200 NO Predicted change in Energy=-1.234246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224128 0.370480 0.863878 2 1 0 0.110123 -0.647136 0.790689 3 1 0 0.075481 0.906585 1.745861 4 6 0 -0.953120 0.932853 -0.077573 5 1 0 -1.204213 0.373239 -0.962808 6 6 0 -1.467040 2.351053 -0.037774 7 1 0 -1.050811 2.872398 0.817630 8 1 0 -1.157966 2.883525 -0.931910 9 6 0 -3.017542 2.388199 0.039956 10 1 0 -3.433719 1.863606 -0.813406 11 1 0 -3.326669 1.858972 0.936040 12 6 0 -3.532450 3.806653 0.073542 13 1 0 -3.261369 4.377512 0.945543 14 6 0 -4.283747 4.356510 -0.856402 15 1 0 -4.626596 5.371178 -0.782600 16 1 0 -4.586289 3.814583 -1.733686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073603 0.000000 3 H 1.074741 1.824172 0.000000 4 C 1.316823 2.093020 2.093710 0.000000 5 H 2.073007 2.417311 3.042854 1.076966 0.000000 6 C 2.506088 3.487540 2.765359 1.508969 2.199208 7 H 2.635362 3.706159 2.448380 2.138402 3.072342 8 H 3.226810 4.128071 3.549667 2.139387 2.510903 9 C 3.543050 4.422573 3.830416 2.528573 2.890288 10 H 3.917166 4.629877 4.447496 2.749750 2.685929 11 H 3.441886 4.255966 3.624566 2.742051 3.212141 12 C 4.834968 5.798179 4.921810 3.864519 4.275868 13 H 5.028698 6.052936 4.880821 4.270884 4.889570 14 C 5.943762 6.859699 6.138128 4.839532 5.036001 15 H 6.862915 7.818686 6.959542 5.804327 6.060081 16 H 6.134952 6.952388 6.503522 4.924124 4.886261 6 7 8 9 10 6 C 0.000000 7 H 1.084788 0.000000 8 H 1.085602 1.752854 0.000000 9 C 1.552893 2.169621 2.155897 0.000000 10 H 2.169571 3.058789 2.496664 1.084725 0.000000 11 H 2.156080 2.494110 3.040102 1.085638 1.752725 12 C 2.529245 2.754094 2.738845 1.509394 2.138190 13 H 2.879768 2.677368 3.190788 2.199296 3.073000 14 C 3.553287 3.931520 3.456283 2.506188 2.634192 15 H 4.433815 4.646599 4.271078 3.487666 3.704992 16 H 3.840280 4.460553 3.641856 2.764298 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.140026 0.000000 13 H 2.519404 1.076917 0.000000 14 C 3.219711 1.315897 2.071883 0.000000 15 H 4.120573 2.092336 2.416132 1.073566 0.000000 16 H 3.540974 2.092060 3.041475 1.074637 1.824603 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 -2.958293 -0.217224 0.153477 2 1 0 -3.875234 0.277149 0.413164 3 1 0 -2.979108 -1.291731 0.161809 4 6 0 -1.871598 0.454702 -0.165323 5 1 0 -1.900127 1.530866 -0.195553 6 6 0 -0.547461 -0.170725 -0.529315 7 1 0 -0.654407 -1.247554 -0.605248 8 1 0 -0.215601 0.197438 -1.495159 9 6 0 0.544608 0.166267 0.522018 10 1 0 0.648872 1.243099 0.600696 11 1 0 0.214616 -0.205141 1.487300 12 6 0 1.870875 -0.453976 0.155159 13 1 0 1.895863 -1.530595 0.159153 14 6 0 2.962205 0.221092 -0.136159 15 1 0 3.883000 -0.269931 -0.388301 16 1 0 2.980115 1.295579 -0.137000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9775189 1.3609488 1.3433689 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0053181694 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009048 -0.000030 -0.000166 Ang= -1.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.019913 -0.000107 0.000495 Ang= 2.28 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692415539 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675347 0.000070101 -0.000280000 2 1 0.000191421 0.000252801 -0.000290514 3 1 -0.000837581 -0.000165625 0.000317045 4 6 0.003647415 0.000810888 -0.001132167 5 1 -0.001757241 -0.000672475 0.000984277 6 6 -0.000468840 -0.000266801 0.000256644 7 1 -0.000077761 -0.000022375 0.000026834 8 1 0.000182046 -0.000188899 0.000039948 9 6 0.000926684 0.000621329 -0.000729540 10 1 0.000016819 -0.000035420 -0.000019220 11 1 -0.000192639 0.000313088 -0.000022147 12 6 -0.002896521 -0.001398014 0.002333365 13 1 0.001105005 0.000394834 -0.000548859 14 6 0.000829772 0.000441193 -0.000997311 15 1 0.000128281 -0.000125873 0.000052733 16 1 -0.000121512 -0.000028753 0.000008910 ------------------------------------------------------------------- Cartesian Forces: Max 0.003647415 RMS 0.000947040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299144 RMS 0.000355000 Search for a local minimum. Step number 16 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 10 12 13 11 15 16 14 DE= 3.44D-05 DEPred=-1.23D-04 R=-2.79D-01 Trust test=-2.79D-01 RLast= 2.24D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 1 0 -1 1 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56577. Iteration 1 RMS(Cart)= 0.02560966 RMS(Int)= 0.00031755 Iteration 2 RMS(Cart)= 0.00047715 RMS(Int)= 0.00002530 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02882 -0.00016 -0.00033 0.00000 -0.00033 2.02849 R2 2.03097 -0.00006 -0.00018 0.00000 -0.00018 2.03079 R3 2.48844 -0.00098 0.00046 0.00000 0.00046 2.48889 R4 2.03517 -0.00005 0.00011 0.00000 0.00011 2.03528 R5 2.85154 -0.00007 -0.00036 0.00000 -0.00036 2.85118 R6 2.04995 -0.00002 0.00005 0.00000 0.00005 2.05000 R7 2.05149 -0.00007 0.00051 0.00000 0.00051 2.05200 R8 2.93454 0.00021 -0.00086 0.00000 -0.00086 2.93368 R9 2.04983 0.00003 0.00007 0.00000 0.00007 2.04990 R10 2.05156 -0.00012 -0.00027 0.00000 -0.00027 2.05129 R11 2.85234 -0.00033 -0.00068 0.00000 -0.00068 2.85167 R12 2.03508 0.00004 -0.00022 0.00000 -0.00022 2.03486 R13 2.48668 0.00030 0.00127 0.00000 0.00127 2.48795 R14 2.02875 -0.00016 -0.00021 0.00000 -0.00021 2.02854 R15 2.03077 0.00004 0.00004 0.00000 0.00004 2.03081 A1 2.02858 0.00021 0.00018 0.00000 0.00022 2.02880 A2 2.12753 -0.00009 -0.00061 0.00000 -0.00058 2.12695 A3 2.12705 -0.00012 0.00030 0.00000 0.00034 2.12739 A4 2.08842 0.00005 0.00008 0.00000 0.00013 2.08855 A5 2.17860 -0.00011 0.00041 0.00000 0.00046 2.17906 A6 2.01600 0.00007 -0.00047 0.00000 -0.00042 2.01558 A7 1.91963 -0.00002 -0.00082 0.00000 -0.00082 1.91882 A8 1.92016 -0.00022 -0.00159 0.00000 -0.00159 1.91856 A9 1.94320 0.00018 0.00305 0.00000 0.00305 1.94624 A10 1.88022 0.00004 -0.00147 0.00000 -0.00147 1.87874 A11 1.90937 -0.00011 0.00054 0.00000 0.00054 1.90990 A12 1.88995 0.00012 0.00017 0.00000 0.00017 1.89012 A13 1.90936 -0.00016 0.00009 0.00000 0.00009 1.90945 A14 1.89016 0.00011 0.00204 0.00000 0.00204 1.89220 A15 1.94357 0.00041 -0.00188 0.00000 -0.00188 1.94170 A16 1.88005 0.00007 0.00013 0.00000 0.00013 1.88018 A17 1.91889 -0.00002 0.00026 0.00000 0.00026 1.91915 A18 1.92049 -0.00042 -0.00056 0.00000 -0.00056 1.91992 A19 2.01562 0.00007 0.00065 0.00000 0.00075 2.01637 A20 2.17940 -0.00022 -0.00179 0.00000 -0.00168 2.17772 A21 2.08799 0.00017 0.00095 0.00000 0.00106 2.08905 A22 2.12784 -0.00015 -0.00052 0.00000 -0.00051 2.12733 A23 2.12578 0.00011 0.00121 0.00000 0.00122 2.12701 A24 2.02955 0.00004 -0.00077 0.00000 -0.00076 2.02879 D1 -0.02978 0.00085 0.00849 0.00000 0.00849 -0.02130 D2 3.13244 -0.00021 -0.01329 0.00000 -0.01328 3.11916 D3 3.10435 0.00130 0.02674 0.00000 0.02674 3.13109 D4 -0.01661 0.00024 0.00497 0.00000 0.00497 -0.01164 D5 0.11770 0.00049 -0.02579 0.00000 -0.02579 0.09191 D6 2.18614 0.00039 -0.02906 0.00000 -0.02906 2.15708 D7 -2.00171 0.00051 -0.02794 0.00000 -0.02794 -2.02965 D8 -3.00402 -0.00053 -0.04675 0.00000 -0.04675 -3.05077 D9 -0.93559 -0.00063 -0.05002 0.00000 -0.05003 -0.98561 D10 1.15975 -0.00051 -0.04890 0.00000 -0.04890 1.11085 D11 -1.01245 0.00005 -0.00919 0.00000 -0.00919 -1.02165 D12 1.03216 0.00011 -0.00783 0.00000 -0.00783 1.02433 D13 -3.13714 -0.00008 -0.00836 0.00000 -0.00836 3.13768 D14 -3.13784 0.00002 -0.01053 0.00000 -0.01053 3.13481 D15 -1.09323 0.00008 -0.00917 0.00000 -0.00917 -1.10240 D16 1.02065 -0.00011 -0.00970 0.00000 -0.00970 1.01096 D17 1.10065 -0.00003 -0.00916 0.00000 -0.00916 1.09148 D18 -3.13793 0.00002 -0.00780 0.00000 -0.00780 3.13746 D19 -1.02404 -0.00017 -0.00833 0.00000 -0.00833 -1.03237 D20 -1.13506 0.00047 -0.00363 0.00000 -0.00363 -1.13869 D21 2.02677 -0.00048 -0.03458 0.00000 -0.03458 1.99219 D22 3.02898 0.00041 -0.00268 0.00000 -0.00268 3.02630 D23 -0.09238 -0.00054 -0.03363 0.00000 -0.03363 -0.12602 D24 0.96100 0.00060 -0.00266 0.00000 -0.00266 0.95834 D25 -2.16036 -0.00036 -0.03361 0.00000 -0.03361 -2.19397 D26 3.13831 0.00053 0.02962 0.00000 0.02961 -3.11526 D27 -0.00584 0.00059 0.02053 0.00000 0.02052 0.01468 D28 0.01774 -0.00046 -0.00254 0.00000 -0.00254 0.01520 D29 -3.12642 -0.00040 -0.01163 0.00000 -0.01163 -3.13804 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.074218 0.001800 NO RMS Displacement 0.025664 0.001200 NO Predicted change in Energy=-4.937672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201333 0.383702 0.854755 2 1 0 0.127903 -0.635807 0.788009 3 1 0 0.112790 0.928380 1.726259 4 6 0 -0.957635 0.932319 -0.073516 5 1 0 -1.243487 0.356190 -0.937426 6 6 0 -1.480661 2.347005 -0.034586 7 1 0 -1.066870 2.871029 0.820399 8 1 0 -1.171884 2.880441 -0.928578 9 6 0 -3.030934 2.378897 0.040935 10 1 0 -3.444309 1.860744 -0.817754 11 1 0 -3.341950 1.842444 0.931882 12 6 0 -3.547349 3.796134 0.085073 13 1 0 -3.281634 4.359739 0.963277 14 6 0 -4.267135 4.362836 -0.860500 15 1 0 -4.590797 5.384017 -0.791640 16 1 0 -4.554770 3.832139 -1.749610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073429 0.000000 3 H 1.074647 1.824068 0.000000 4 C 1.317065 2.092758 2.094043 0.000000 5 H 2.073344 2.417001 3.043371 1.077022 0.000000 6 C 2.506425 3.487307 2.766254 1.508778 2.198799 7 H 2.633844 3.704920 2.446644 2.137666 3.073364 8 H 3.218067 4.123120 3.536819 2.138274 2.525282 9 C 3.556649 4.429990 3.850626 2.530664 2.871150 10 H 3.936475 4.644560 4.471494 2.756703 2.668637 11 H 3.463720 4.266417 3.660844 2.743011 3.179121 12 C 4.840757 5.800319 4.930935 3.864351 4.264563 13 H 5.030795 6.050714 4.886561 4.268854 4.878024 14 C 5.941915 6.857140 6.137634 4.831210 5.020117 15 H 6.854281 7.810231 6.950989 5.790785 6.041919 16 H 6.134073 6.951941 6.503814 4.915041 4.868928 6 7 8 9 10 6 C 0.000000 7 H 1.084816 0.000000 8 H 1.085873 1.752153 0.000000 9 C 1.552439 2.169633 2.155822 0.000000 10 H 2.169266 3.058830 2.493186 1.084762 0.000000 11 H 2.157090 2.499281 3.041042 1.085495 1.752723 12 C 2.526953 2.747599 2.740222 1.509037 2.138094 13 H 2.879293 2.672424 3.196636 2.199385 3.073029 14 C 3.536968 3.910577 3.432595 2.505352 2.634261 15 H 4.412428 4.618641 4.239766 3.486703 3.705209 16 H 3.820612 4.437807 3.608842 2.764062 2.447014 11 12 13 14 15 11 H 0.000000 12 C 2.139200 0.000000 13 H 2.518212 1.076800 0.000000 14 C 3.228153 1.316568 2.073013 0.000000 15 H 4.131935 2.092554 2.417186 1.073457 0.000000 16 H 3.552494 2.093383 3.042859 1.074657 1.824097 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 -2.963215 -0.220405 0.131330 2 1 0 -3.878679 0.273544 0.396264 3 1 0 -2.986622 -1.294794 0.128351 4 6 0 -1.869694 0.452555 -0.161921 5 1 0 -1.889154 1.529393 -0.157387 6 6 0 -0.542204 -0.171243 -0.515552 7 1 0 -0.646094 -1.248969 -0.582911 8 1 0 -0.210702 0.188685 -1.484922 9 6 0 0.548172 0.177925 0.532890 10 1 0 0.656548 1.255474 0.594937 11 1 0 0.216786 -0.177355 1.503590 12 6 0 1.871729 -0.453230 0.176476 13 1 0 1.893777 -1.529558 0.199504 14 6 0 2.955634 0.214248 -0.159640 15 1 0 3.867918 -0.283815 -0.427935 16 1 0 2.973685 1.288297 -0.190986 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9461155 1.3619249 1.3444848 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0327276718 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004392 0.000001 -0.000060 Ang= -0.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004658 0.000030 0.000106 Ang= 0.53 deg. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692499456 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001856431 -0.000081443 -0.000046068 2 1 0.000605154 0.000256542 -0.000491263 3 1 -0.000157490 0.000121518 -0.000038344 4 6 0.001869394 -0.000073012 0.000004204 5 1 -0.000664435 -0.000293991 0.000480247 6 6 0.000485487 0.000289205 -0.000055152 7 1 -0.000067548 -0.000024504 0.000033074 8 1 -0.000090583 -0.000089968 0.000079090 9 6 -0.000109709 -0.000030595 0.000021131 10 1 0.000022021 -0.000020993 0.000000805 11 1 0.000017450 -0.000003026 0.000038229 12 6 -0.001316061 -0.000226418 -0.000067538 13 1 0.000474426 0.000212295 -0.000208293 14 6 0.001374376 0.000369742 -0.000279275 15 1 -0.000529491 -0.000242334 0.000412082 16 1 -0.000056563 -0.000163020 0.000117070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869394 RMS 0.000531364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001338252 RMS 0.000267268 Search for a local minimum. Step number 17 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 10 12 13 11 15 14 16 17 ITU= 0 -1 -1 0 -1 -1 1 0 -1 1 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00236 0.00237 0.01545 0.02317 Eigenvalues --- 0.03332 0.03547 0.04192 0.04273 0.04896 Eigenvalues --- 0.05179 0.05297 0.05404 0.09037 0.09179 Eigenvalues --- 0.12586 0.12902 0.15467 0.15859 0.15983 Eigenvalues --- 0.16014 0.16060 0.16160 0.20807 0.21685 Eigenvalues --- 0.22042 0.23751 0.28464 0.28536 0.28677 Eigenvalues --- 0.35970 0.37048 0.37201 0.37222 0.37224 Eigenvalues --- 0.37229 0.37230 0.37231 0.37233 0.37625 Eigenvalues --- 0.68102 0.72214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.87099855D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00060 -0.00060 Iteration 1 RMS(Cart)= 0.06426258 RMS(Int)= 0.00171943 Iteration 2 RMS(Cart)= 0.00259085 RMS(Int)= 0.00010090 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00010087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 -0.00003 0.00000 0.00112 0.00112 2.02960 R2 2.03079 -0.00002 0.00000 0.00053 0.00053 2.03132 R3 2.48889 -0.00134 0.00000 -0.00328 -0.00328 2.48562 R4 2.03528 -0.00005 0.00000 -0.00031 -0.00031 2.03497 R5 2.85118 0.00000 0.00000 0.00264 0.00264 2.85382 R6 2.05000 -0.00001 0.00000 -0.00014 -0.00014 2.04986 R7 2.05200 -0.00014 0.00000 -0.00158 -0.00158 2.05042 R8 2.93368 0.00012 0.00000 0.00275 0.00275 2.93643 R9 2.04990 0.00000 0.00000 -0.00013 -0.00013 2.04977 R10 2.05129 0.00003 0.00000 0.00076 0.00076 2.05204 R11 2.85167 -0.00003 0.00000 0.00314 0.00314 2.85480 R12 2.03486 0.00006 0.00000 0.00071 0.00071 2.03557 R13 2.48795 -0.00063 0.00000 0.00260 0.00260 2.49055 R14 2.02854 -0.00004 0.00000 0.00090 0.00090 2.02944 R15 2.03081 0.00000 0.00000 0.00013 0.00013 2.03094 A1 2.02880 0.00020 0.00000 0.00040 0.00027 2.02907 A2 2.12695 -0.00002 0.00000 0.00158 0.00144 2.12839 A3 2.12739 -0.00018 0.00000 -0.00171 -0.00184 2.12555 A4 2.08855 -0.00001 0.00000 -0.00146 -0.00191 2.08664 A5 2.17906 -0.00011 0.00000 -0.00083 -0.00128 2.17778 A6 2.01558 0.00012 0.00000 0.00224 0.00179 2.01737 A7 1.91882 0.00016 0.00000 0.00202 0.00200 1.92082 A8 1.91856 0.00012 0.00000 0.00304 0.00303 1.92160 A9 1.94624 -0.00041 0.00000 -0.00604 -0.00604 1.94021 A10 1.87874 -0.00001 0.00000 0.00377 0.00376 1.88250 A11 1.90990 0.00004 0.00000 -0.00175 -0.00175 1.90815 A12 1.89012 0.00013 0.00000 -0.00076 -0.00076 1.88936 A13 1.90945 -0.00004 0.00000 -0.00063 -0.00063 1.90882 A14 1.89220 -0.00008 0.00000 -0.00592 -0.00592 1.88627 A15 1.94170 0.00016 0.00000 0.00591 0.00591 1.94761 A16 1.88018 0.00003 0.00000 -0.00028 -0.00029 1.87989 A17 1.91915 -0.00003 0.00000 -0.00072 -0.00072 1.91843 A18 1.91992 -0.00004 0.00000 0.00137 0.00138 1.92130 A19 2.01637 -0.00003 0.00000 -0.00184 -0.00190 2.01447 A20 2.17772 0.00008 0.00000 0.00469 0.00463 2.18235 A21 2.08905 -0.00005 0.00000 -0.00305 -0.00311 2.08594 A22 2.12733 -0.00004 0.00000 0.00161 0.00153 2.12887 A23 2.12701 -0.00012 0.00000 -0.00319 -0.00326 2.12375 A24 2.02879 0.00017 0.00000 0.00180 0.00173 2.03052 D1 -0.02130 0.00088 0.00001 0.04824 0.04821 0.02691 D2 3.11916 0.00052 -0.00001 -0.01001 -0.00999 3.10917 D3 3.13109 0.00025 0.00002 0.01637 0.01635 -3.13575 D4 -0.01164 -0.00012 0.00000 -0.04188 -0.04184 -0.05349 D5 0.09191 0.00012 -0.00002 0.11282 0.11282 0.20473 D6 2.15708 0.00028 -0.00002 0.12051 0.12052 2.27760 D7 -2.02965 0.00025 -0.00002 0.11768 0.11768 -1.91197 D8 -3.05077 -0.00023 -0.00003 0.05675 0.05669 -2.99408 D9 -0.98561 -0.00008 -0.00003 0.06444 0.06440 -0.92122 D10 1.11085 -0.00011 -0.00003 0.06160 0.06155 1.17240 D11 -1.02165 0.00003 -0.00001 0.02388 0.02388 -0.99777 D12 1.02433 -0.00001 0.00000 0.01984 0.01984 1.04417 D13 3.13768 -0.00001 0.00000 0.02134 0.02133 -3.12417 D14 3.13481 0.00007 -0.00001 0.02651 0.02650 -3.12187 D15 -1.10240 0.00004 -0.00001 0.02247 0.02246 -1.07993 D16 1.01096 0.00004 -0.00001 0.02397 0.02396 1.03491 D17 1.09148 0.00000 -0.00001 0.02340 0.02339 1.11488 D18 3.13746 -0.00004 0.00000 0.01936 0.01936 -3.12637 D19 -1.03237 -0.00004 0.00000 0.02086 0.02085 -1.01152 D20 -1.13869 0.00013 0.00000 0.05951 0.05951 -1.07918 D21 1.99219 -0.00005 -0.00002 0.03843 0.03840 2.03059 D22 3.02630 0.00010 0.00000 0.05688 0.05688 3.08317 D23 -0.12602 -0.00008 -0.00002 0.03579 0.03577 -0.09025 D24 0.95834 0.00010 0.00000 0.05682 0.05683 1.01517 D25 -2.19397 -0.00007 -0.00002 0.03574 0.03572 -2.15825 D26 -3.11526 -0.00051 0.00002 -0.02272 -0.02271 -3.13796 D27 0.01468 0.00022 0.00001 0.00056 0.00057 0.01525 D28 0.01520 -0.00070 0.00000 -0.04461 -0.04460 -0.02940 D29 -3.13804 0.00004 -0.00001 -0.02133 -0.02133 3.12381 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.223864 0.001800 NO RMS Displacement 0.064512 0.001200 NO Predicted change in Energy=-8.226427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263553 0.359190 0.870681 2 1 0 0.062858 -0.661221 0.794960 3 1 0 -0.005674 0.874888 1.777889 4 6 0 -0.921790 0.953295 -0.100843 5 1 0 -1.166243 0.400786 -0.992248 6 6 0 -1.444767 2.369002 -0.047008 7 1 0 -1.026958 2.887584 0.809247 8 1 0 -1.149530 2.909780 -0.940145 9 6 0 -2.995783 2.391041 0.044882 10 1 0 -3.413861 1.855382 -0.800600 11 1 0 -3.287353 1.862631 0.947621 12 6 0 -3.530842 3.803491 0.074856 13 1 0 -3.215246 4.399774 0.914592 14 6 0 -4.302968 4.339911 -0.848752 15 1 0 -4.653293 5.352712 -0.779171 16 1 0 -4.625052 3.781964 -1.708979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074019 0.000000 3 H 1.074929 1.824960 0.000000 4 C 1.315331 2.092524 2.091662 0.000000 5 H 2.070527 2.415090 3.040617 1.076859 0.000000 6 C 2.505347 3.487706 2.762900 1.510175 2.201119 7 H 2.641843 3.712401 2.456061 2.140279 3.073914 8 H 3.251085 4.151207 3.582862 2.141057 2.509590 9 C 3.503633 4.385682 3.773962 2.527805 2.895509 10 H 3.867326 4.578939 4.384714 2.741138 2.684095 11 H 3.377813 4.197267 3.526245 2.742637 3.224778 12 C 4.813702 5.776408 4.889157 3.868028 4.278837 13 H 5.004072 6.031082 4.844736 4.262542 4.881225 14 C 5.926168 6.839119 6.113295 4.843646 5.037494 15 H 6.850334 7.803035 6.941889 5.808537 6.060238 16 H 6.114957 6.927344 6.476727 4.929667 4.889727 6 7 8 9 10 6 C 0.000000 7 H 1.084741 0.000000 8 H 1.085034 1.753821 0.000000 9 C 1.553893 2.169580 2.155927 0.000000 10 H 2.170032 3.058489 2.501685 1.084693 0.000000 11 H 2.154257 2.485771 3.038169 1.085895 1.752807 12 C 2.534625 2.765438 2.738539 1.510696 2.138980 13 H 2.860649 2.662033 3.150765 2.199902 3.074941 14 C 3.563228 3.948475 3.463785 2.511058 2.639264 15 H 4.442210 4.663714 4.274363 3.492548 3.710521 16 H 3.856530 4.481925 3.664841 2.768612 2.450276 11 12 13 14 15 11 H 0.000000 12 C 2.141949 0.000000 13 H 2.538383 1.077178 0.000000 14 C 3.224182 1.317944 2.072705 0.000000 15 H 4.126532 2.095076 2.417623 1.073934 0.000000 16 H 3.539887 2.092803 3.041771 1.074725 1.825538 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 -2.939189 -0.213897 0.188554 2 1 0 -3.852240 0.277866 0.467886 3 1 0 -2.949069 -1.288339 0.219363 4 6 0 -1.874893 0.458533 -0.192506 5 1 0 -1.902859 1.534961 -0.204636 6 6 0 -0.548790 -0.163624 -0.559928 7 1 0 -0.658076 -1.237778 -0.664396 8 1 0 -0.202943 0.229654 -1.510202 9 6 0 0.531064 0.141367 0.515004 10 1 0 0.626636 1.215237 0.634291 11 1 0 0.189201 -0.266985 1.461337 12 6 0 1.868204 -0.456359 0.144890 13 1 0 1.886988 -1.529965 0.059272 14 6 0 2.962750 0.234134 -0.104439 15 1 0 3.888523 -0.242687 -0.366967 16 1 0 2.978960 1.307113 -0.045402 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7203591 1.3657057 1.3499658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0478081763 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.016472 0.000305 -0.000455 Ang= -1.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722264. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692409311 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002798195 0.000173403 0.000343409 2 1 -0.000476872 0.000365510 0.000054115 3 1 -0.000386944 -0.000229015 0.000111756 4 6 -0.003772778 -0.000401426 0.000555301 5 1 0.000631934 0.000526048 -0.000529140 6 6 0.000323753 0.000225791 -0.000652211 7 1 0.000099603 -0.000024594 -0.000072760 8 1 0.000467698 0.000148112 -0.000005580 9 6 -0.000211983 0.000111857 -0.000326349 10 1 -0.000132260 -0.000053892 0.000035699 11 1 -0.000376266 0.000380060 -0.000208161 12 6 0.000898854 0.001341890 -0.001482191 13 1 -0.000961664 -0.000471912 0.000621263 14 6 0.000593852 -0.001905317 0.001635905 15 1 0.000913593 -0.000230182 -0.000214095 16 1 -0.000408716 0.000043667 0.000133038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772778 RMS 0.000909289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002584729 RMS 0.000544326 Search for a local minimum. Step number 18 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 12 13 11 15 14 16 17 18 DE= 9.01D-05 DEPred=-8.23D-05 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.80D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 1 0 -1 1 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00236 0.00238 0.02247 0.02382 Eigenvalues --- 0.03441 0.03612 0.04193 0.04333 0.04753 Eigenvalues --- 0.05075 0.05318 0.05407 0.08994 0.09250 Eigenvalues --- 0.12619 0.12917 0.15602 0.15881 0.15967 Eigenvalues --- 0.16007 0.16047 0.16124 0.20830 0.21720 Eigenvalues --- 0.22094 0.23970 0.28476 0.28492 0.29850 Eigenvalues --- 0.35965 0.37050 0.37188 0.37222 0.37225 Eigenvalues --- 0.37228 0.37230 0.37231 0.37234 0.37863 Eigenvalues --- 0.68477 0.71300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-5.02271727D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.32206 0.67330 0.00464 Iteration 1 RMS(Cart)= 0.04878406 RMS(Int)= 0.00096567 Iteration 2 RMS(Cart)= 0.00149597 RMS(Int)= 0.00002309 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00002308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02960 -0.00050 -0.00075 -0.00038 -0.00114 2.02847 R2 2.03132 -0.00011 -0.00036 -0.00011 -0.00047 2.03086 R3 2.48562 0.00120 0.00222 -0.00049 0.00173 2.48735 R4 2.03497 0.00002 0.00021 -0.00008 0.00013 2.03510 R5 2.85382 -0.00084 -0.00179 -0.00051 -0.00230 2.85152 R6 2.04986 -0.00003 0.00010 -0.00007 0.00003 2.04989 R7 2.05042 0.00021 0.00107 -0.00008 0.00099 2.05141 R8 2.93643 -0.00031 -0.00186 -0.00003 -0.00189 2.93454 R9 2.04977 0.00005 0.00009 0.00003 0.00012 2.04989 R10 2.05204 -0.00026 -0.00051 -0.00017 -0.00068 2.05137 R11 2.85480 -0.00150 -0.00212 -0.00118 -0.00331 2.85149 R12 2.03557 -0.00006 -0.00048 0.00002 -0.00047 2.03511 R13 2.49055 -0.00258 -0.00177 -0.00141 -0.00318 2.48738 R14 2.02944 -0.00053 -0.00061 -0.00043 -0.00104 2.02840 R15 2.03094 -0.00001 -0.00009 0.00000 -0.00009 2.03085 A1 2.02907 0.00005 -0.00018 0.00049 0.00035 2.02942 A2 2.12839 -0.00020 -0.00098 -0.00029 -0.00121 2.12718 A3 2.12555 0.00016 0.00125 -0.00027 0.00103 2.12658 A4 2.08664 0.00046 0.00129 0.00061 0.00199 2.08863 A5 2.17778 -0.00023 0.00086 -0.00042 0.00054 2.17832 A6 2.01737 -0.00019 -0.00121 -0.00014 -0.00127 2.01610 A7 1.92082 -0.00001 -0.00135 -0.00006 -0.00141 1.91941 A8 1.92160 0.00005 -0.00205 -0.00007 -0.00212 1.91947 A9 1.94021 -0.00041 0.00408 -0.00084 0.00324 1.94344 A10 1.88250 -0.00019 -0.00254 -0.00008 -0.00262 1.87988 A11 1.90815 0.00023 0.00118 0.00009 0.00127 1.90942 A12 1.88936 0.00034 0.00051 0.00101 0.00152 1.89088 A13 1.90882 0.00019 0.00043 0.00031 0.00074 1.90956 A14 1.88627 0.00068 0.00401 0.00072 0.00473 1.89100 A15 1.94761 -0.00080 -0.00400 -0.00029 -0.00429 1.94332 A16 1.87989 -0.00018 0.00019 -0.00016 0.00003 1.87993 A17 1.91843 0.00033 0.00049 0.00047 0.00097 1.91939 A18 1.92130 -0.00020 -0.00093 -0.00105 -0.00198 1.91932 A19 2.01447 0.00043 0.00128 0.00021 0.00151 2.01598 A20 2.18235 -0.00105 -0.00313 -0.00097 -0.00408 2.17826 A21 2.08594 0.00062 0.00210 0.00075 0.00287 2.08881 A22 2.12887 -0.00045 -0.00104 -0.00070 -0.00170 2.12717 A23 2.12375 0.00043 0.00221 0.00033 0.00258 2.12633 A24 2.03052 0.00003 -0.00117 0.00029 -0.00083 2.02969 D1 0.02691 -0.00070 -0.03272 0.00894 -0.02378 0.00314 D2 3.10917 0.00015 0.00683 0.00999 0.01682 3.12599 D3 -3.13575 -0.00004 -0.01121 0.00512 -0.00609 3.14135 D4 -0.05349 0.00081 0.02834 0.00616 0.03451 -0.01898 D5 0.20473 -0.00046 -0.07636 -0.01031 -0.08667 0.11806 D6 2.27760 -0.00067 -0.08157 -0.01049 -0.09206 2.18554 D7 -1.91197 -0.00048 -0.07965 -0.00982 -0.08947 -2.00144 D8 -2.99408 0.00038 -0.03822 -0.00928 -0.04749 -3.04157 D9 -0.92122 0.00017 -0.04342 -0.00946 -0.05288 -0.97410 D10 1.17240 0.00037 -0.04150 -0.00879 -0.05029 1.12211 D11 -0.99777 -0.00018 -0.01614 -0.00252 -0.01867 -1.01644 D12 1.04417 0.00010 -0.01341 -0.00214 -0.01556 1.02862 D13 -3.12417 -0.00020 -0.01442 -0.00314 -0.01757 3.14145 D14 -3.12187 -0.00006 -0.01792 -0.00196 -0.01988 3.14143 D15 -1.07993 0.00022 -0.01519 -0.00158 -0.01676 -1.09669 D16 1.03491 -0.00008 -0.01620 -0.00258 -0.01878 1.01614 D17 1.11488 -0.00015 -0.01582 -0.00248 -0.01830 1.09658 D18 -3.12637 0.00013 -0.01309 -0.00210 -0.01519 -3.14155 D19 -1.01152 -0.00017 -0.01410 -0.00310 -0.01720 -1.02872 D20 -1.07918 -0.00035 -0.04033 -0.00295 -0.04328 -1.12245 D21 2.03059 0.00005 -0.02588 -0.00325 -0.02913 2.00146 D22 3.08317 -0.00029 -0.03855 -0.00347 -0.04202 3.04115 D23 -0.09025 0.00011 -0.02409 -0.00378 -0.02787 -0.11812 D24 1.01517 -0.00015 -0.03851 -0.00293 -0.04144 0.97373 D25 -2.15825 0.00025 -0.02406 -0.00324 -0.02730 -2.18555 D26 -3.13796 0.00046 0.01526 -0.00370 0.01156 -3.12641 D27 0.01525 0.00013 -0.00048 0.00423 0.00375 0.01900 D28 -0.02940 0.00087 0.03025 -0.00403 0.02622 -0.00318 D29 3.12381 0.00054 0.01452 0.00390 0.01841 -3.14096 Item Value Threshold Converged? Maximum Force 0.002585 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.162919 0.001800 NO RMS Displacement 0.048609 0.001200 NO Predicted change in Energy=-1.262007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218137 0.377794 0.860052 2 1 0 0.116191 -0.639694 0.788152 3 1 0 0.080540 0.915594 1.741248 4 6 0 -0.949994 0.937106 -0.080194 5 1 0 -1.229198 0.365498 -0.949148 6 6 0 -1.470985 2.352656 -0.038444 7 1 0 -1.056622 2.874926 0.817262 8 1 0 -1.164102 2.887317 -0.931974 9 6 0 -3.021594 2.382323 0.040363 10 1 0 -3.436095 1.860219 -0.815378 11 1 0 -3.328596 1.847732 0.933868 12 6 0 -3.542397 3.797922 0.082306 13 1 0 -3.263329 4.369171 0.951546 14 6 0 -4.274202 4.357399 -0.857904 15 1 0 -4.608721 5.374766 -0.785729 16 1 0 -4.572814 3.819481 -1.739045 --------------------------------------------------------------------- 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 2.072583 2.416339 3.042409 1.076927 0.000000 6 C 2.505395 3.486624 2.763997 1.508958 2.199236 7 H 2.634494 3.705252 2.446604 2.138210 3.073633 8 H 3.225510 4.127686 3.547244 2.138853 2.522717 9 C 3.542513 4.420121 3.829822 2.528776 2.873916 10 H 3.919172 4.630293 4.449199 2.751968 2.668797 11 H 3.441093 4.251480 3.625321 2.741406 3.185944 12 C 4.832481 5.794474 4.917884 3.864095 4.265715 13 H 5.021221 6.044550 4.871579 4.265568 4.876445 14 C 5.936353 6.852444 6.129061 4.832555 5.021518 15 H 6.852413 7.808689 6.946870 5.794557 6.044886 16 H 6.128925 6.946778 6.496053 4.917793 4.871724 6 7 8 9 10 6 C 0.000000 7 H 1.084756 0.000000 8 H 1.085557 1.752579 0.000000 9 C 1.552894 2.169641 2.156556 0.000000 10 H 2.169741 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 3.185952 2.199148 3.073549 14 C 3.542391 3.918766 3.440835 2.505361 2.634414 15 H 4.420065 4.629923 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 2.138717 0.000000 13 H 2.522345 1.076931 0.000000 14 C 3.225375 1.316262 2.072706 0.000000 15 H 4.127433 2.092121 2.416491 1.073382 0.000000 16 H 3.546877 2.092736 3.042398 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 -3.873295 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 2.975339 1.293347 -0.153845 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9044021 1.3637226 1.3464948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0853063960 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_app_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012671 -0.000228 0.000363 Ang= 1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535196 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023415 0.000005308 -0.000030900 2 1 -0.000032637 0.000018579 -0.000042271 3 1 -0.000033085 0.000041173 -0.000037358 4 6 0.000085602 -0.000026140 0.000125813 5 1 -0.000008790 0.000013107 -0.000007850 6 6 0.000005907 -0.000028299 -0.000011097 7 1 0.000005394 -0.000015197 0.000008037 8 1 0.000001222 -0.000011052 -0.000006008 9 6 -0.000004142 0.000039392 0.000002588 10 1 0.000006391 0.000008342 -0.000007931 11 1 0.000006851 -0.000010102 0.000014567 12 6 -0.000115400 0.000025960 -0.000120387 13 1 0.000010022 0.000005681 -0.000009392 14 6 0.000037286 -0.000060708 0.000081743 15 1 0.000030251 0.000005516 0.000021660 16 1 0.000028544 -0.000011561 0.000018784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125813 RMS 0.000040773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169070 RMS 0.000032778 Search for a local minimum. Step number 19 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 10 12 13 11 15 14 16 17 18 19 DE= -1.26D-04 DEPred=-1.26D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.4090D-02 6.3990D-01 Trust test= 9.97D-01 RLast= 2.13D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 -1 -1 1 0 -1 1 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00206 0.00236 0.00239 0.02302 0.02427 Eigenvalues --- 0.03463 0.03598 0.04212 0.04312 0.05000 Eigenvalues --- 0.05175 0.05312 0.05404 0.09023 0.09262 Eigenvalues --- 0.12630 0.12931 0.15600 0.15868 0.15953 Eigenvalues --- 0.16016 0.16066 0.16115 0.20732 0.21719 Eigenvalues --- 0.22079 0.24052 0.28459 0.28513 0.29927 Eigenvalues --- 0.35971 0.37047 0.37189 0.37222 0.37224 Eigenvalues --- 0.37229 0.37230 0.37231 0.37238 0.37876 Eigenvalues --- 0.67594 0.74451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.08395744D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00362 -0.00040 0.00156 -0.00479 Iteration 1 RMS(Cart)= 0.00027977 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 -0.00002 0.00000 -0.00006 -0.00006 2.02840 R2 2.03086 -0.00002 0.00000 -0.00005 -0.00005 2.03081 R3 2.48735 -0.00016 0.00000 -0.00021 -0.00021 2.48714 R4 2.03510 0.00000 0.00000 0.00001 0.00001 2.03510 R5 2.85152 -0.00005 0.00000 -0.00015 -0.00015 2.85137 R6 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R7 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R8 2.93454 0.00000 0.00000 0.00000 0.00000 2.93454 R9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R10 2.05137 0.00002 0.00000 0.00004 0.00004 2.05141 R11 2.85149 -0.00003 -0.00001 -0.00007 -0.00007 2.85142 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48738 -0.00017 0.00000 -0.00024 -0.00024 2.48714 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03085 -0.00002 0.00000 -0.00004 -0.00004 2.03081 A1 2.02942 0.00008 0.00000 0.00043 0.00044 2.02986 A2 2.12718 -0.00003 0.00000 -0.00013 -0.00014 2.12704 A3 2.12658 -0.00005 0.00000 -0.00030 -0.00030 2.12628 A4 2.08863 0.00002 0.00000 0.00014 0.00014 2.08876 A5 2.17832 0.00000 0.00000 0.00000 0.00000 2.17832 A6 2.01610 -0.00002 0.00000 -0.00014 -0.00014 2.01596 A7 1.91941 -0.00001 0.00000 -0.00011 -0.00011 1.91930 A8 1.91947 0.00000 -0.00001 -0.00003 -0.00003 1.91944 A9 1.94344 0.00000 0.00001 -0.00007 -0.00006 1.94338 A10 1.87988 0.00001 0.00000 0.00013 0.00013 1.88001 A11 1.90942 0.00001 0.00000 0.00004 0.00004 1.90947 A12 1.89088 0.00000 0.00000 0.00004 0.00004 1.89092 A13 1.90956 -0.00001 0.00000 -0.00011 -0.00010 1.90946 A14 1.89100 -0.00001 0.00001 -0.00010 -0.00009 1.89091 A15 1.94332 0.00002 -0.00001 0.00007 0.00006 1.94339 A16 1.87993 0.00001 0.00000 0.00007 0.00007 1.87999 A17 1.91939 -0.00001 0.00000 -0.00009 -0.00009 1.91931 A18 1.91932 0.00000 -0.00001 0.00016 0.00015 1.91947 A19 2.01598 0.00000 0.00000 -0.00005 -0.00005 2.01593 A20 2.17826 0.00001 -0.00001 0.00008 0.00007 2.17833 A21 2.08881 -0.00001 0.00001 -0.00003 -0.00002 2.08878 A22 2.12717 -0.00003 0.00000 -0.00012 -0.00013 2.12704 A23 2.12633 -0.00002 0.00000 -0.00009 -0.00008 2.12624 A24 2.02969 0.00004 0.00000 0.00021 0.00021 2.02990 D1 0.00314 0.00000 0.00011 -0.00011 0.00000 0.00314 D2 3.12599 0.00000 -0.00003 -0.00013 -0.00017 3.12582 D3 3.14135 0.00000 0.00016 -0.00012 0.00004 3.14139 D4 -0.01898 0.00000 0.00001 -0.00014 -0.00013 -0.01911 D5 0.11806 0.00000 -0.00007 0.00035 0.00028 0.11834 D6 2.18554 0.00000 -0.00008 0.00043 0.00035 2.18589 D7 -2.00144 0.00000 -0.00008 0.00042 0.00034 -2.00110 D8 -3.04157 0.00000 -0.00021 0.00033 0.00012 -3.04146 D9 -0.97410 0.00000 -0.00022 0.00041 0.00018 -0.97391 D10 1.12211 0.00000 -0.00022 0.00040 0.00018 1.12229 D11 -1.01644 0.00000 -0.00003 0.00007 0.00004 -1.01640 D12 1.02862 0.00000 -0.00003 0.00004 0.00001 1.02862 D13 3.14145 0.00000 -0.00003 0.00021 0.00017 -3.14156 D14 3.14143 0.00001 -0.00004 0.00023 0.00019 -3.14156 D15 -1.09669 0.00000 -0.00003 0.00019 0.00016 -1.09654 D16 1.01614 0.00001 -0.00004 0.00037 0.00033 1.01647 D17 1.09658 -0.00001 -0.00003 0.00002 -0.00001 1.09657 D18 -3.14155 -0.00001 -0.00003 -0.00001 -0.00004 3.14159 D19 -1.02872 0.00000 -0.00003 0.00016 0.00013 -1.02859 D20 -1.12245 0.00001 0.00002 0.00004 0.00006 -1.12239 D21 2.00146 -0.00001 -0.00015 -0.00009 -0.00024 2.00122 D22 3.04115 0.00001 0.00002 0.00019 0.00021 3.04136 D23 -0.11812 0.00000 -0.00015 0.00006 -0.00009 -0.11821 D24 0.97373 0.00000 0.00002 0.00006 0.00008 0.97381 D25 -2.18555 -0.00001 -0.00014 -0.00007 -0.00021 -2.18576 D26 -3.12641 0.00002 0.00011 0.00044 0.00055 -3.12585 D27 0.01900 0.00000 0.00011 -0.00009 0.00002 0.01902 D28 -0.00318 0.00001 -0.00006 0.00031 0.00024 -0.00294 D29 -3.14096 -0.00002 -0.00006 -0.00023 -0.00029 -3.14125 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000912 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-9.845564D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.509 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = -0.0002 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2772 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 121.8784 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8442 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6696 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8085 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.514 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9743 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9778 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3512 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7093 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.402 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3392 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4098 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3463 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3442 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7118 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.973 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.969 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5072 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8054 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6798 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8776 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8296 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2925 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1797 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.106 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9861 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0875 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7644 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2221 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6742 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2693 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8116 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2921 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.2377 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.9354 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0082 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0091 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.836 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2204 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8292 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0023 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9413 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.3118 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6751 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.2452 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7678 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.7905 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2226 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.1299 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0887 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1822 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218137 0.377794 0.860052 2 1 0 0.116191 -0.639694 0.788152 3 1 0 0.080540 0.915594 1.741248 4 6 0 -0.949994 0.937106 -0.080194 5 1 0 -1.229198 0.365498 -0.949148 6 6 0 -1.470985 2.352656 -0.038444 7 1 0 -1.056622 2.874926 0.817262 8 1 0 -1.164102 2.887317 -0.931974 9 6 0 -3.021594 2.382323 0.040363 10 1 0 -3.436095 1.860219 -0.815378 11 1 0 -3.328596 1.847732 0.933868 12 6 0 -3.542397 3.797922 0.082306 13 1 0 -3.263329 4.369171 0.951546 14 6 0 -4.274202 4.357399 -0.857904 15 1 0 -4.608721 5.374766 -0.785729 16 1 0 -4.572814 3.819481 -1.739045 --------------------------------------------------------------------- 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 2.072583 2.416339 3.042409 1.076927 0.000000 6 C 2.505395 3.486624 2.763997 1.508958 2.199236 7 H 2.634494 3.705252 2.446604 2.138210 3.073633 8 H 3.225510 4.127686 3.547244 2.138853 2.522717 9 C 3.542513 4.420121 3.829822 2.528776 2.873916 10 H 3.919172 4.630293 4.449199 2.751968 2.668797 11 H 3.441093 4.251480 3.625321 2.741406 3.185944 12 C 4.832481 5.794474 4.917884 3.864095 4.265715 13 H 5.021221 6.044550 4.871579 4.265568 4.876445 14 C 5.936353 6.852444 6.129061 4.832555 5.021518 15 H 6.852413 7.808689 6.946870 5.794557 6.044886 16 H 6.128925 6.946778 6.496053 4.917793 4.871724 6 7 8 9 10 6 C 0.000000 7 H 1.084756 0.000000 8 H 1.085557 1.752579 0.000000 9 C 1.552894 2.169641 2.156556 0.000000 10 H 2.169741 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 3.185952 2.199148 3.073549 14 C 3.542391 3.918766 3.440835 2.505361 2.634414 15 H 4.420065 4.629923 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 2.138717 0.000000 13 H 2.522345 1.076931 0.000000 14 C 3.225375 1.316262 2.072706 0.000000 15 H 4.127433 2.092121 2.416491 1.073382 0.000000 16 H 3.546877 2.092736 3.042398 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 -3.873295 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 2.975339 1.293347 -0.153845 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9044021 1.3637226 1.3464948 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17279 -11.17258 -11.16819 -11.16798 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09907 -1.05398 -0.97640 -0.86630 Alpha occ. eigenvalues -- -0.76233 -0.75264 -0.65913 -0.63803 -0.61328 Alpha occ. eigenvalues -- -0.56624 -0.56535 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37253 -0.35295 Alpha virt. eigenvalues -- 0.18368 0.19656 0.28203 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33425 0.34212 0.37385 0.37416 Alpha virt. eigenvalues -- 0.37823 0.39226 0.43783 0.51318 0.53016 Alpha virt. eigenvalues -- 0.60382 0.60433 0.85538 0.90358 0.92870 Alpha virt. eigenvalues -- 0.94066 0.98694 0.99994 1.01560 1.01842 Alpha virt. eigenvalues -- 1.09458 1.10507 1.11889 1.12365 1.12457 Alpha virt. eigenvalues -- 1.19319 1.21502 1.27299 1.30305 1.33132 Alpha virt. eigenvalues -- 1.36149 1.36849 1.39495 1.39596 1.42240 Alpha virt. eigenvalues -- 1.43025 1.46177 1.62108 1.66264 1.72127 Alpha virt. eigenvalues -- 1.76256 1.81091 1.98561 2.16349 2.22778 Alpha virt. eigenvalues -- 2.52941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195491 0.395984 0.399766 0.544621 -0.040991 -0.080060 2 H 0.395984 0.466212 -0.021707 -0.051111 -0.002115 0.002626 3 H 0.399766 -0.021707 0.469569 -0.054752 0.002308 -0.001947 4 C 0.544621 -0.051111 -0.054752 5.268704 0.398236 0.273841 5 H -0.040991 -0.002115 0.002308 0.398236 0.459288 -0.040130 6 C -0.080060 0.002626 -0.001947 0.273841 -0.040130 5.462860 7 H 0.001783 0.000055 0.002259 -0.049609 0.002209 0.391650 8 H 0.000949 -0.000059 0.000057 -0.045498 -0.000552 0.382643 9 C 0.000762 -0.000070 0.000056 -0.082139 -0.000138 0.234596 10 H 0.000182 0.000000 0.000003 -0.000104 0.001402 -0.043490 11 H 0.000917 -0.000010 0.000061 0.000961 0.000209 -0.049118 12 C -0.000055 0.000001 -0.000001 0.004458 -0.000032 -0.082173 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001783 0.000949 0.000762 0.000182 0.000917 -0.000055 2 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 3 H 0.002259 0.000057 0.000056 0.000003 0.000061 -0.000001 4 C -0.049609 -0.045498 -0.082139 -0.000104 0.000961 0.004458 5 H 0.002209 -0.000552 -0.000138 0.001402 0.000209 -0.000032 6 C 0.391650 0.382643 0.234596 -0.043490 -0.049118 -0.082173 7 H 0.499254 -0.022585 -0.043504 0.002813 -0.001045 -0.000104 8 H -0.022585 0.500987 -0.049129 -0.001046 0.003367 0.000960 9 C -0.043504 -0.049129 5.462896 0.391651 0.382649 0.273840 10 H 0.002813 -0.001046 0.391651 0.499247 -0.022583 -0.049611 11 H -0.001045 0.003367 0.382649 -0.022583 0.500985 -0.045516 12 C -0.000104 0.000960 0.273840 -0.049611 -0.045516 5.268795 13 H 0.001403 0.000209 -0.040146 0.002210 -0.000553 0.398229 14 C 0.000182 0.000917 -0.080075 0.001783 0.000949 0.544602 15 H 0.000000 -0.000010 0.002626 0.000055 -0.000059 -0.051111 16 H 0.000003 0.000062 -0.001949 0.002261 0.000058 -0.054780 13 14 15 16 1 C 0.000002 0.000000 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 -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 -0.000070 0.000056 7 H 0.001403 0.000182 0.000000 0.000003 8 H 0.000209 0.000917 -0.000010 0.000062 9 C -0.040146 -0.080075 0.002626 -0.001949 10 H 0.002210 0.001783 0.000055 0.002261 11 H -0.000553 0.000949 -0.000059 0.000058 12 C 0.398229 0.544602 -0.051111 -0.054780 13 H 0.459285 -0.040968 -0.002113 0.002308 14 C -0.040968 5.195509 0.395987 0.399781 15 H -0.002113 0.395987 0.466170 -0.021690 16 H 0.002308 0.399781 -0.021690 0.469559 Mulliken charges: 1 1 C -0.419350 2 H 0.210192 3 H 0.204326 4 C -0.207522 5 H 0.220304 6 C -0.451910 7 H 0.215236 8 H 0.228727 9 C -0.451926 10 H 0.215227 11 H 0.228727 12 C -0.207501 13 H 0.220304 14 C -0.419378 15 H 0.210213 16 H 0.204332 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004831 4 C 0.012782 6 C -0.007947 9 C -0.007973 12 C 0.012802 14 C -0.004834 Electronic spatial extent (au): = 910.3552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= 0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8971 YY= -36.1947 ZZ= -42.0935 XY= 0.0390 XZ= -1.6262 YZ= -0.2384 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1647 YY= 2.8670 ZZ= -3.0317 XY= 0.0390 XZ= -1.6262 YZ= -0.2384 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0003 ZZZ= 0.0014 XYY= 0.0000 XXY= -0.0023 XXZ= 0.0057 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0013 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1774 YYYY= -93.2296 ZZZZ= -87.8222 XXXY= -3.8611 XXXZ= -36.2181 YYYX= 1.7133 YYYZ= -0.1255 ZZZX= -1.0210 ZZZY= -1.3287 XXYY= -183.2235 XXZZ= -217.9228 YYZZ= -33.4083 XXYZ= 1.2317 YYXZ= -0.6167 ZZXY= 0.2043 N-N= 2.130853063960D+02 E-N=-9.643445770588D+02 KE= 2.312817052342D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RHF|3-21G|C6H10|JP1713|17-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-0.2181368955,0.3777938095,0.8600523846|H,0.1161911 14,-0.639693966,0.7881517661|H,0.0805396755,0.9155939324,1.7412481921| C,-0.9499941826,0.9371064908,-0.0801936107|H,-1.2291981861,0.365498070 4,-0.9491480081|C,-1.47098467,2.3526558462,-0.0384444956|H,-1.05662217 98,2.8749263435,0.8172620913|H,-1.1641022756,2.8873166575,-0.931974437 |C,-3.0215936686,2.382322832,0.0403630773|H,-3.4360951092,1.8602190842 ,-0.8153776131|H,-3.3285962005,1.8477320586,0.9338680795|C,-3.54239710 86,3.7979224458,0.0823056972|H,-3.263329335,4.3691705153,0.9515456155| C,-4.2742015462,4.357398929,-0.857904123|H,-4.6087213359,5.3747662671, -0.7857292883|H,-4.572813736,3.8194805038,-1.7390453477||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6925352|RMSD=2.567e-009|RMSF=4.077e-005| Dipole=-0.0002078,-0.0000582,0.0001401|Quadrupole=-1.9453123,0.7686066 ,1.1767056,-0.4917915,1.547646,0.8926255|PG=C01 [X(C6H10)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 17 13:09:12 2016.