Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4880. 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 12-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\hexadiene_anti2_b3lypopt 2.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 0.54392 0.16942 -0.52776 H 0.64929 1.24635 -0.60373 H 0.20984 -0.19893 -1.49265 C -0.54392 -0.16943 0.52776 H -0.20985 0.19891 1.49266 H -0.6493 -1.24636 0.60373 C -1.87017 0.45429 0.16916 H -1.89032 1.53103 0.16487 C 1.87017 -0.45429 -0.16915 H 1.89033 -1.53103 -0.16486 C 2.95606 0.21908 0.14664 C -2.95606 -0.21907 -0.14665 H -2.97482 -1.29355 -0.15292 H -3.87266 0.27433 -0.40838 H 3.87267 -0.27431 0.40836 H 2.97481 1.29356 0.15292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 estimate D2E/DX2 ! ! R2 R(1,3) 1.0855 estimate D2E/DX2 ! ! R3 R(1,4) 1.5532 estimate D2E/DX2 ! ! R4 R(1,9) 1.5088 estimate D2E/DX2 ! ! R5 R(4,5) 1.0855 estimate D2E/DX2 ! ! R6 R(4,6) 1.0847 estimate D2E/DX2 ! ! R7 R(4,7) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,12) 1.3162 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3162 estimate D2E/DX2 ! ! R12 R(11,15) 1.0734 estimate D2E/DX2 ! ! R13 R(11,16) 1.0747 estimate D2E/DX2 ! ! R14 R(12,13) 1.0747 estimate D2E/DX2 ! ! R15 R(12,14) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7301 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9778 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3307 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9691 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3427 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3307 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4043 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3426 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7301 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9689 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9779 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5122 estimate D2E/DX2 ! ! A14 A(4,7,12) 124.8019 estimate D2E/DX2 ! ! A15 A(8,7,12) 119.6774 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5121 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.802 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6774 estimate D2E/DX2 ! ! A19 A(9,11,15) 121.8623 estimate D2E/DX2 ! ! A20 A(9,11,16) 121.8246 estimate D2E/DX2 ! ! A21 A(15,11,16) 116.3126 estimate D2E/DX2 ! ! A22 A(7,12,13) 121.8246 estimate D2E/DX2 ! ! A23 A(7,12,14) 121.8624 estimate D2E/DX2 ! ! A24 A(13,12,14) 116.3126 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.8173 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9996 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.2277 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9997 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.8167 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.9552 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 58.9544 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -58.2287 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 179.9994 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -174.2569 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 6.8117 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -55.7769 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 125.2918 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 64.305 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -114.6263 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -64.3042 estimate D2E/DX2 ! ! D17 D(1,4,7,12) 114.6255 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 55.7776 estimate D2E/DX2 ! ! D19 D(5,4,7,12) -125.2927 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 174.2576 estimate D2E/DX2 ! ! D21 D(6,4,7,12) -6.8128 estimate D2E/DX2 ! ! D22 D(4,7,12,13) 1.1549 estimate D2E/DX2 ! ! D23 D(4,7,12,14) -179.0882 estimate D2E/DX2 ! ! D24 D(8,7,12,13) -179.9569 estimate D2E/DX2 ! ! D25 D(8,7,12,14) -0.2 estimate D2E/DX2 ! ! D26 D(1,9,11,15) 179.0893 estimate D2E/DX2 ! ! D27 D(1,9,11,16) -1.1531 estimate D2E/DX2 ! ! D28 D(10,9,11,15) 0.1994 estimate D2E/DX2 ! ! D29 D(10,9,11,16) 179.957 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543917 0.169418 -0.527758 2 1 0 0.649293 1.246355 -0.603728 3 1 0 0.209845 -0.198928 -1.492654 4 6 0 -0.543920 -0.169429 0.527761 5 1 0 -0.209846 0.198912 1.492658 6 1 0 -0.649303 -1.246365 0.603728 7 6 0 -1.870167 0.454292 0.169161 8 1 0 -1.890320 1.531034 0.164867 9 6 0 1.870168 -0.454291 -0.169152 10 1 0 1.890331 -1.531032 -0.164865 11 6 0 2.956062 0.219080 0.146640 12 6 0 -2.956060 -0.219071 -0.146649 13 1 0 -2.974819 -1.293550 -0.152918 14 1 0 -3.872665 0.274329 -0.408382 15 1 0 3.872673 -0.274314 0.408362 16 1 0 2.974812 1.293559 0.152918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 H 1.085499 1.752753 0.000000 4 C 1.553167 2.169900 2.156643 0.000000 5 H 2.156643 2.496015 3.040807 1.085499 0.000000 6 H 2.169902 3.059077 2.496012 1.084743 1.752753 7 C 2.528765 2.751799 2.741309 1.508825 2.138581 8 H 2.873889 2.668598 3.186037 2.199103 2.522215 9 C 1.508824 2.138127 2.138584 2.528765 2.741303 10 H 2.199102 3.073541 2.522214 2.873895 3.186038 11 C 2.505139 2.634299 3.225480 3.542043 3.440225 12 C 3.542035 3.918541 3.440217 2.505137 3.225481 13 H 3.829137 4.448430 3.624248 2.763375 3.546891 14 H 4.419441 4.629373 4.250471 3.486234 4.127455 15 H 3.486235 3.704989 4.127452 4.419452 4.250484 16 H 2.763378 2.445972 3.546895 3.829140 3.624252 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 H 3.073543 1.076938 0.000000 9 C 2.751809 3.863946 4.265483 0.000000 10 H 2.668616 4.265493 4.876299 1.076939 0.000000 11 C 3.918560 4.832010 5.020854 1.316176 2.072609 12 C 2.634299 1.316176 2.072610 4.832009 5.020865 13 H 2.445969 2.092593 3.042269 4.917165 4.870957 14 H 3.704989 2.091875 2.416116 5.793811 6.044068 15 H 4.629397 5.793816 6.044060 2.091876 2.416115 16 H 4.448443 4.917158 4.870938 2.092593 3.042269 11 12 13 14 15 11 C 0.000000 12 C 5.935586 0.000000 13 H 6.128061 1.074661 0.000000 14 H 6.851468 1.073365 1.824728 0.000000 15 H 1.073365 6.851474 6.945648 7.807583 0.000000 16 H 1.074661 6.128053 6.494981 6.945633 1.824728 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 0.543917 0.169418 -0.527758 2 1 0 0.649293 1.246355 -0.603728 3 1 0 0.209845 -0.198928 -1.492654 4 6 0 -0.543920 -0.169429 0.527761 5 1 0 -0.209846 0.198912 1.492658 6 1 0 -0.649303 -1.246365 0.603728 7 6 0 -1.870167 0.454292 0.169161 8 1 0 -1.890320 1.531034 0.164867 9 6 0 1.870168 -0.454291 -0.169152 10 1 0 1.890331 -1.531032 -0.164865 11 6 0 2.956062 0.219080 0.146640 12 6 0 -2.956060 -0.219071 -0.146649 13 1 0 -2.974819 -1.293550 -0.152918 14 1 0 -3.872665 0.274329 -0.408382 15 1 0 3.872673 -0.274314 0.408362 16 1 0 2.974812 1.293559 0.152918 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982857 1.3639939 1.3467964 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0952011936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609545846 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18344 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63161 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44102 Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776 Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15610 0.16316 0.19168 0.19235 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24089 0.29671 0.31579 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48663 0.50985 0.53039 Alpha virt. eigenvalues -- 0.53211 0.54915 0.58112 0.60411 0.60611 Alpha virt. eigenvalues -- 0.65290 0.67148 0.68469 0.69639 0.70096 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79562 0.84323 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97899 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18452 1.19756 1.31232 1.32482 1.34811 Alpha virt. eigenvalues -- 1.37448 1.47128 1.49150 1.60032 1.61914 Alpha virt. eigenvalues -- 1.68262 1.71882 1.75971 1.84540 1.91071 Alpha virt. eigenvalues -- 1.92665 1.95268 2.00615 2.00718 2.02945 Alpha virt. eigenvalues -- 2.10831 2.14555 2.21390 2.25220 2.26395 Alpha virt. eigenvalues -- 2.37028 2.38050 2.43402 2.47896 2.51583 Alpha virt. eigenvalues -- 2.61155 2.64069 2.79167 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94857 4.11923 4.14382 4.19003 4.33378 Alpha virt. eigenvalues -- 4.40026 4.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051670 0.369319 0.364655 0.355103 -0.043131 -0.038286 2 H 0.369319 0.594811 -0.035763 -0.038286 -0.004709 0.005532 3 H 0.364655 -0.035763 0.592129 -0.043131 0.006383 -0.004709 4 C 0.355103 -0.038286 -0.043131 5.051670 0.364655 0.369319 5 H -0.043131 -0.004709 0.006383 0.364655 0.592130 -0.035763 6 H -0.038286 0.005532 -0.004709 0.369319 -0.035763 0.594811 7 C -0.043177 -0.002156 0.000366 0.389229 -0.031333 -0.037320 8 H -0.001891 0.003951 -0.000183 -0.057376 -0.002380 0.005548 9 C 0.389229 -0.037321 -0.031332 -0.043177 0.000366 -0.002156 10 H -0.057376 0.005548 -0.002380 -0.001890 -0.000183 0.003950 11 C -0.032594 -0.007225 0.001495 -0.002439 0.002034 0.000078 12 C -0.002439 0.000078 0.002034 -0.032595 0.001495 -0.007225 13 H 0.000233 0.000025 0.000101 -0.013611 0.000174 0.007238 14 H -0.000113 0.000005 -0.000066 0.005341 -0.000224 0.000047 15 H 0.005341 0.000047 -0.000224 -0.000113 -0.000066 0.000005 16 H -0.013611 0.007238 0.000174 0.000233 0.000101 0.000025 7 8 9 10 11 12 1 C -0.043177 -0.001891 0.389229 -0.057376 -0.032594 -0.002439 2 H -0.002156 0.003951 -0.037321 0.005548 -0.007225 0.000078 3 H 0.000366 -0.000183 -0.031332 -0.002380 0.001495 0.002034 4 C 0.389229 -0.057376 -0.043177 -0.001890 -0.002439 -0.032595 5 H -0.031333 -0.002380 0.000366 -0.000183 0.002034 0.001495 6 H -0.037320 0.005548 -0.002156 0.003950 0.000078 -0.007225 7 C 4.758325 0.368943 0.004243 0.000007 -0.000024 0.696087 8 H 0.368943 0.610570 0.000007 0.000006 0.000001 -0.049090 9 C 0.004243 0.000007 4.758324 0.368943 0.696086 -0.000024 10 H 0.000007 0.000006 0.368943 0.610570 -0.049090 0.000001 11 C -0.000024 0.000001 0.696086 -0.049090 4.993768 -0.000002 12 C 0.696087 -0.049090 -0.000024 0.000001 -0.000002 4.993767 13 H -0.035493 0.006650 -0.000013 0.000000 0.000000 0.370525 14 H -0.024946 -0.008985 0.000002 0.000000 0.000000 0.366700 15 H 0.000002 0.000000 -0.024946 -0.008985 0.366700 0.000000 16 H -0.000013 0.000000 -0.035493 0.006650 0.370525 0.000000 13 14 15 16 1 C 0.000233 -0.000113 0.005341 -0.013611 2 H 0.000025 0.000005 0.000047 0.007238 3 H 0.000101 -0.000066 -0.000224 0.000174 4 C -0.013611 0.005341 -0.000113 0.000233 5 H 0.000174 -0.000224 -0.000066 0.000101 6 H 0.007238 0.000047 0.000005 0.000025 7 C -0.035493 -0.024946 0.000002 -0.000013 8 H 0.006650 -0.008985 0.000000 0.000000 9 C -0.000013 0.000002 -0.024946 -0.035493 10 H 0.000000 0.000000 -0.008985 0.006650 11 C 0.000000 0.000000 0.366700 0.370525 12 C 0.370525 0.366700 0.000000 0.000000 13 H 0.575943 -0.045744 0.000000 0.000000 14 H -0.045744 0.570556 0.000000 0.000000 15 H 0.000000 0.000000 0.570556 -0.045744 16 H 0.000000 0.000000 -0.045744 0.575943 Mulliken charges: 1 1 C -0.302932 2 H 0.138905 3 H 0.150453 4 C -0.302931 5 H 0.150453 6 H 0.138905 7 C -0.042741 8 H 0.124229 9 C -0.042740 10 H 0.124229 11 C -0.339312 12 C -0.339312 13 H 0.133970 14 H 0.137427 15 H 0.137427 16 H 0.133970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013573 4 C -0.013573 7 C 0.081488 9 C 0.081489 11 C -0.067915 12 C -0.067915 Electronic spatial extent (au): = 908.1210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4347 YY= -35.6251 ZZ= -40.3337 XY= -0.1189 XZ= 1.2055 YZ= 0.2582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3036 YY= 2.5061 ZZ= -2.2025 XY= -0.1189 XZ= 1.2055 YZ= 0.2582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8656 YYYY= -98.7774 ZZZZ= -86.3746 XXXY= -6.2772 XXXZ= 27.8168 YYYX= 0.9403 YYYZ= 0.2211 ZZZX= -0.1011 ZZZY= 1.1452 XXYY= -182.6114 XXZZ= -209.6393 YYZZ= -33.1685 XXYZ= -1.1904 YYXZ= 0.2525 ZZXY= -0.1637 N-N= 2.130952011936D+02 E-N=-9.683908736947D+02 KE= 2.325010431367D+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 0.003496095 -0.008568340 0.012596862 2 1 0.000987941 0.008112414 -0.001390148 3 1 -0.002863325 -0.002108596 -0.007792993 4 6 -0.003496890 0.008569051 -0.012595852 5 1 0.002863926 0.002108482 0.007793405 6 1 -0.000987959 -0.008112369 0.001390058 7 6 0.018969828 -0.001608503 0.007117620 8 1 -0.000412429 0.010234548 -0.000323031 9 6 -0.018968659 0.001607776 -0.007119631 10 1 0.000412465 -0.010234443 0.000323394 11 6 0.010345729 0.004719984 0.002881459 12 6 -0.010346691 -0.004720165 -0.002880735 13 1 -0.000119297 -0.010003809 0.000000900 14 1 -0.008676899 0.004417274 -0.002548351 15 1 0.008676795 -0.004417183 0.002548451 16 1 0.000119368 0.010003880 -0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.018969828 RMS 0.007198198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022370490 RMS 0.005331813 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-4.26741136D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351866 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008915 RMS(Int)= 0.00001695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R2 2.05130 0.00852 0.00000 0.02383 0.02383 2.07513 R3 2.93506 -0.00005 0.00000 -0.00018 -0.00018 2.93488 R4 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R5 2.05130 0.00852 0.00000 0.02383 0.02383 2.07513 R6 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R7 2.85127 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R8 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R9 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R10 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R11 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R12 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R13 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 R14 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R15 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 A1 1.88024 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A2 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A3 1.91947 -0.00120 0.00000 -0.00441 -0.00447 1.91500 A4 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A5 1.91932 -0.00054 0.00000 -0.00037 -0.00038 1.91895 A6 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A7 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A8 1.90947 -0.00025 0.00000 0.00221 0.00219 1.91165 A9 1.94329 0.00304 0.00000 0.01632 0.01628 1.95958 A10 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A11 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895 A12 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 A13 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A14 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A15 2.08877 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A16 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A17 2.17821 0.00160 0.00000 0.00711 0.00710 2.18531 A18 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A19 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A20 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A21 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A22 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A23 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A24 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 D1 -1.09637 -0.00083 0.00000 -0.01318 -0.01319 -1.10956 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01627 -0.00031 0.00000 -0.00665 -0.00669 1.00957 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09636 0.00083 0.00000 0.01318 0.01319 1.10955 D6 -1.02896 0.00052 0.00000 0.00652 0.00650 -1.02246 D7 1.02895 -0.00052 0.00000 -0.00651 -0.00649 1.02246 D8 -1.01628 0.00031 0.00000 0.00666 0.00670 -1.00958 D9 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D10 -3.04136 0.00054 0.00000 -0.00352 -0.00353 -3.04489 D11 0.11889 0.00060 0.00000 -0.00081 -0.00082 0.11807 D12 -0.97349 -0.00062 0.00000 -0.01839 -0.01839 -0.99188 D13 2.18675 -0.00056 0.00000 -0.01568 -0.01568 2.17107 D14 1.12233 -0.00035 0.00000 -0.01416 -0.01415 1.10819 D15 -2.00061 -0.00029 0.00000 -0.01145 -0.01144 -2.01204 D16 -1.12232 0.00035 0.00000 0.01414 0.01413 -1.10819 D17 2.00059 0.00029 0.00000 0.01146 0.01144 2.01204 D18 0.97350 0.00062 0.00000 0.01837 0.01838 0.99188 D19 -2.18677 0.00056 0.00000 0.01569 0.01569 -2.17108 D20 3.04137 -0.00054 0.00000 0.00350 0.00351 3.04488 D21 -0.11890 -0.00060 0.00000 0.00082 0.00083 -0.11807 D22 0.02016 0.00006 0.00000 0.00232 0.00232 0.02247 D23 -3.12568 0.00009 0.00000 0.00310 0.00310 -3.12258 D24 -3.14084 0.00001 0.00000 -0.00043 -0.00042 -3.14126 D25 -0.00349 0.00004 0.00000 0.00036 0.00036 -0.00313 D26 3.12570 -0.00009 0.00000 -0.00312 -0.00312 3.12258 D27 -0.02012 -0.00006 0.00000 -0.00235 -0.00234 -0.02247 D28 0.00348 -0.00004 0.00000 -0.00035 -0.00035 0.00313 D29 3.14084 -0.00001 0.00000 0.00042 0.00042 3.14127 Item Value Threshold Converged? Maximum Force 0.022370 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078407 0.001800 NO RMS Displacement 0.023483 0.001200 NO Predicted change in Energy=-2.160644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551174 0.168513 -0.520399 2 1 0 0.660826 1.257103 -0.598931 3 1 0 0.216042 -0.195124 -1.500859 4 6 0 -0.551175 -0.168516 0.520401 5 1 0 -0.216042 0.195117 1.500862 6 1 0 -0.660830 -1.257107 0.598930 7 6 0 -1.879315 0.452594 0.167814 8 1 0 -1.898263 1.544059 0.158483 9 6 0 1.879316 -0.452593 -0.167812 10 1 0 1.898266 -1.544059 -0.158476 11 6 0 2.986476 0.224121 0.145452 12 6 0 -2.986475 -0.224117 -0.145460 13 1 0 -3.010906 -1.312779 -0.148192 14 1 0 -3.914156 0.278951 -0.408797 15 1 0 3.914158 -0.278944 0.408790 16 1 0 3.010905 1.312783 0.148181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096914 0.000000 3 H 1.098111 1.766429 0.000000 4 C 1.553070 2.180423 2.162134 0.000000 5 H 2.162134 2.511144 3.057665 1.098111 0.000000 6 H 2.180423 3.082678 2.511141 1.096914 1.766429 7 C 2.541971 2.772625 2.755818 1.507996 2.147042 8 H 2.890112 2.684205 3.201322 2.208743 2.539980 9 C 1.507996 2.143279 2.147041 2.541972 2.755817 10 H 2.208743 3.093828 2.539979 2.890113 3.201317 11 C 2.525301 2.651379 3.249832 3.579067 3.477656 12 C 3.579063 3.962632 3.477652 2.525301 3.249836 13 H 3.875716 4.504340 3.673153 2.794035 3.578323 14 H 4.468089 4.682242 4.298358 3.517567 4.162917 15 H 3.517567 3.736191 4.162914 4.468093 4.298361 16 H 2.794035 2.466607 3.578320 3.875720 3.673161 6 7 8 9 10 6 H 0.000000 7 C 2.143279 0.000000 8 H 3.093827 1.091670 0.000000 9 C 2.772630 3.880633 4.285229 0.000000 10 H 2.684209 4.285231 4.904138 1.091670 0.000000 11 C 3.962640 4.871203 5.059949 1.334871 2.098340 12 C 2.651378 1.334871 2.098340 4.871203 5.059952 13 H 2.466606 2.120589 3.081160 4.965337 4.914628 14 H 3.736190 2.122077 2.446657 5.844446 6.096743 15 H 4.682251 5.844446 6.096740 2.122077 2.446656 16 H 4.504348 4.965336 4.914624 2.120589 3.081160 11 12 13 14 15 11 C 0.000000 12 C 5.996806 0.000000 13 H 6.198135 1.088940 0.000000 14 H 6.923071 1.087666 1.848616 0.000000 15 H 1.087666 6.923073 7.023928 7.890640 0.000000 16 H 1.088940 6.198132 6.575988 7.023924 1.848616 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 0.551402 0.169291 -0.519904 2 1 0 0.663140 1.257939 -0.594602 3 1 0 0.215387 -0.190225 -1.501582 4 6 0 -0.551403 -0.169295 0.519907 5 1 0 -0.215387 0.190217 1.501586 6 1 0 -0.663145 -1.257943 0.594602 7 6 0 -1.878407 0.455622 0.169777 8 1 0 -1.895250 1.547148 0.164314 9 6 0 1.878407 -0.455622 -0.169774 10 1 0 1.895253 -1.547148 -0.164306 11 6 0 2.986929 0.217841 0.145673 12 6 0 -2.986929 -0.217837 -0.145679 13 1 0 -3.013462 -1.306434 -0.152262 14 1 0 -3.913686 0.287949 -0.407055 15 1 0 3.913688 -0.287943 0.407050 16 1 0 3.013461 1.306438 0.152252 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8587094 1.3409793 1.3228936 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4216569590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_anti2_b3lypopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001656 -0.000004 0.000654 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611611231 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001004350 -0.001728868 0.002999819 2 1 -0.000180463 0.000449607 -0.000384592 3 1 0.000053371 0.000281901 -0.000770263 4 6 -0.001004431 0.001728879 -0.002999964 5 1 -0.000053529 -0.000281841 0.000770178 6 1 0.000180545 -0.000449676 0.000384626 7 6 0.000933387 -0.001788169 0.000351371 8 1 -0.000665877 -0.000001420 -0.000371920 9 6 -0.000933270 0.001788077 -0.000351336 10 1 0.000665809 0.000001458 0.000371917 11 6 -0.000556437 -0.000965638 -0.000250602 12 6 0.000556435 0.000965682 0.000250923 13 1 0.000346250 0.000285347 0.000044653 14 1 0.000530980 0.000030708 0.000318998 15 1 -0.000530903 -0.000030687 -0.000319078 16 1 -0.000346218 -0.000285361 -0.000044732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999964 RMS 0.000929200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001981520 RMS 0.000582617 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3634D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04090 Eigenvalues --- 0.04091 0.05360 0.05419 0.09240 0.09251 Eigenvalues --- 0.12786 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22006 0.27279 0.30874 0.31469 Eigenvalues --- 0.34864 0.35338 0.35395 0.35427 0.36367 Eigenvalues --- 0.36371 0.36647 0.36698 0.36808 0.37730 Eigenvalues --- 0.62894 0.67120 RFO step: Lambda=-9.91538561D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01792. Iteration 1 RMS(Cart)= 0.00885416 RMS(Int)= 0.00003426 Iteration 2 RMS(Cart)= 0.00004673 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R2 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R3 2.93488 -0.00154 0.00000 -0.00554 -0.00553 2.92934 R4 2.84970 -0.00184 0.00003 -0.00580 -0.00577 2.84392 R5 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R6 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R7 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R8 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R9 2.52254 -0.00198 -0.00063 -0.00173 -0.00237 2.52017 R10 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R11 2.52254 -0.00198 -0.00063 -0.00173 -0.00237 2.52017 R12 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05457 R13 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R15 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05457 A1 1.87048 -0.00025 0.00017 -0.00549 -0.00531 1.86517 A2 1.91165 -0.00008 -0.00004 0.00043 0.00038 1.91203 A3 1.91500 0.00002 0.00008 0.00115 0.00123 1.91623 A4 1.88586 0.00013 0.00009 0.00124 0.00133 1.88718 A5 1.91895 -0.00022 0.00001 -0.00119 -0.00118 1.91776 A6 1.95958 0.00037 -0.00029 0.00343 0.00313 1.96271 A7 1.88586 0.00013 0.00009 0.00124 0.00133 1.88718 A8 1.91165 -0.00008 -0.00004 0.00043 0.00038 1.91203 A9 1.95958 0.00037 -0.00029 0.00343 0.00313 1.96271 A10 1.87048 -0.00025 0.00017 -0.00549 -0.00531 1.86517 A11 1.91895 -0.00022 0.00001 -0.00119 -0.00118 1.91776 A12 1.91500 0.00002 0.00008 0.00115 0.00123 1.91623 A13 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A14 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A15 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A16 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A17 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A18 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A19 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A20 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A21 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A22 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A23 2.12912 -0.00018 -0.00004 -0.00104 -0.00109 2.12803 A24 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 D1 -1.10956 -0.00027 0.00024 -0.00561 -0.00537 -1.11493 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00957 -0.00022 0.00012 -0.00409 -0.00397 1.00561 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10955 0.00027 -0.00024 0.00562 0.00538 1.11493 D6 -1.02246 0.00005 -0.00012 0.00152 0.00141 -1.02105 D7 1.02246 -0.00005 0.00012 -0.00152 -0.00140 1.02105 D8 -1.00958 0.00022 -0.00012 0.00409 0.00397 -1.00561 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04489 0.00011 0.00006 -0.01070 -0.01064 -3.05552 D11 0.11807 0.00006 0.00001 -0.01393 -0.01391 0.10415 D12 -0.99188 -0.00030 0.00033 -0.01741 -0.01707 -1.00896 D13 2.17107 -0.00036 0.00028 -0.02063 -0.02035 2.15072 D14 1.10819 -0.00005 0.00025 -0.01439 -0.01414 1.09405 D15 -2.01204 -0.00010 0.00020 -0.01762 -0.01742 -2.02946 D16 -1.10819 0.00005 -0.00025 0.01439 0.01414 -1.09405 D17 2.01204 0.00010 -0.00021 0.01762 0.01742 2.02946 D18 0.99188 0.00030 -0.00033 0.01741 0.01708 1.00896 D19 -2.17108 0.00036 -0.00028 0.02063 0.02035 -2.15072 D20 3.04488 -0.00011 -0.00006 0.01070 0.01064 3.05552 D21 -0.11807 -0.00006 -0.00001 0.01393 0.01392 -0.10416 D22 0.02247 -0.00008 -0.00004 -0.00307 -0.00311 0.01936 D23 -3.12258 -0.00017 -0.00006 -0.00585 -0.00590 -3.12848 D24 -3.14126 -0.00001 0.00001 0.00038 0.00038 -3.14088 D25 -0.00313 -0.00010 -0.00001 -0.00240 -0.00241 -0.00554 D26 3.12258 0.00017 0.00006 0.00586 0.00591 3.12848 D27 -0.02247 0.00008 0.00004 0.00307 0.00311 -0.01936 D28 0.00313 0.00010 0.00001 0.00240 0.00242 0.00554 D29 3.14127 0.00001 -0.00001 -0.00038 -0.00038 3.14088 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.025362 0.001800 NO RMS Displacement 0.008855 0.001200 NO Predicted change in Energy=-5.112434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553838 0.170924 -0.514571 2 1 0 0.662709 1.260819 -0.588747 3 1 0 0.225308 -0.184673 -1.501433 4 6 0 -0.553838 -0.170924 0.514571 5 1 0 -0.225309 0.184672 1.501434 6 1 0 -0.662710 -1.260819 0.588748 7 6 0 -1.878166 0.450621 0.161468 8 1 0 -1.899151 1.542286 0.145062 9 6 0 1.878166 -0.450621 -0.161468 10 1 0 1.899151 -1.542286 -0.145059 11 6 0 2.987603 0.224013 0.142758 12 6 0 -2.987602 -0.224012 -0.142763 13 1 0 -3.013457 -1.312512 -0.138824 14 1 0 -3.914813 0.281096 -0.402021 15 1 0 3.914814 -0.281096 0.402014 16 1 0 3.013458 1.312513 0.138817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097828 0.000000 3 H 1.099217 1.764585 0.000000 4 C 1.550142 2.178804 2.161372 0.000000 5 H 2.161373 2.513071 3.058869 1.099217 0.000000 6 H 2.178804 3.082513 2.513070 1.097828 1.764585 7 C 2.539665 2.770431 2.755620 1.504940 2.144335 8 H 2.886677 2.679707 3.194786 2.209410 2.546489 9 C 1.504940 2.142178 2.144335 2.539666 2.755621 10 H 2.209410 3.095649 2.546490 2.886677 3.194785 11 C 2.521530 2.648622 3.240473 3.582741 3.488603 12 C 3.582738 3.965905 3.488599 2.521530 3.240474 13 H 3.881669 4.509840 3.690301 2.789242 3.564516 14 H 4.471425 4.684915 4.308857 3.512921 4.152695 15 H 3.512921 3.733001 4.152693 4.471428 4.308861 16 H 2.789242 2.461309 3.564514 3.881672 3.690306 6 7 8 9 10 6 H 0.000000 7 C 2.142179 0.000000 8 H 3.095649 1.091989 0.000000 9 C 2.770432 3.876410 4.281794 0.000000 10 H 2.679707 4.281794 4.901617 1.091989 0.000000 11 C 3.965907 4.871079 5.061444 1.333618 2.094607 12 C 2.648622 1.333618 2.094607 4.871078 5.061444 13 H 2.461309 2.118419 3.077684 4.967025 4.917982 14 H 3.733001 2.119950 2.439834 5.843961 6.098601 15 H 4.684918 5.843962 6.098602 2.119950 2.439834 16 H 4.509843 4.967027 4.917984 2.118419 3.077684 11 12 13 14 15 11 C 0.000000 12 C 5.998778 0.000000 13 H 6.201042 1.088814 0.000000 14 H 6.924117 1.087230 1.849677 0.000000 15 H 1.087230 6.924117 7.025473 7.890855 0.000000 16 H 1.088814 6.201042 6.579631 7.025472 1.849677 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 0.554141 0.182576 -0.510223 2 1 0 0.665514 1.273741 -0.556905 3 1 0 0.224618 -0.147253 -1.505666 4 6 0 -0.554141 -0.182576 0.510225 5 1 0 -0.224619 0.147252 1.505668 6 1 0 -0.665515 -1.273742 0.556907 7 6 0 -1.877093 0.450728 0.173224 8 1 0 -1.895562 1.542504 0.184369 9 6 0 1.877092 -0.450728 -0.173223 10 1 0 1.895561 -1.542504 -0.184365 11 6 0 2.988137 0.213460 0.147668 12 6 0 -2.988136 -0.213459 -0.147671 13 1 0 -3.016502 -1.301650 -0.171188 14 1 0 -3.914224 0.300163 -0.393886 15 1 0 3.914226 -0.300162 0.393881 16 1 0 3.016503 1.301650 0.171182 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9999638 1.3411939 1.3223517 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5726255630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_anti2_b3lypopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010659 0.000188 0.000114 Ang= -1.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611680790 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096473 -0.000550347 0.000971407 2 1 -0.000016048 -0.000017743 -0.000095036 3 1 0.000047838 0.000188952 -0.000191404 4 6 -0.000096482 0.000550378 -0.000971433 5 1 -0.000047837 -0.000188954 0.000191416 6 1 0.000016058 0.000017743 0.000095033 7 6 0.000275478 -0.000292032 0.000188961 8 1 -0.000114501 -0.000137173 -0.000180406 9 6 -0.000275440 0.000291999 -0.000188956 10 1 0.000114486 0.000137174 0.000180408 11 6 0.000272906 -0.000058779 -0.000122731 12 6 -0.000272927 0.000058774 0.000122705 13 1 0.000070800 0.000191454 -0.000047554 14 1 0.000232567 -0.000050816 0.000103975 15 1 -0.000232571 0.000050822 -0.000103951 16 1 -0.000070800 -0.000191451 0.000047565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971433 RMS 0.000274304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421762 RMS 0.000142232 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.96D-05 DEPred=-5.11D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 5.6565D-01 1.7870D-01 Trust test= 1.36D+00 RLast= 5.96D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00471 0.00649 0.01704 0.01707 Eigenvalues --- 0.03148 0.03198 0.03198 0.03219 0.04060 Eigenvalues --- 0.04061 0.04985 0.05406 0.09163 0.09291 Eigenvalues --- 0.12813 0.12884 0.15563 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21275 0.21948 Eigenvalues --- 0.22000 0.22037 0.27098 0.31469 0.31958 Eigenvalues --- 0.35077 0.35338 0.35427 0.35494 0.36367 Eigenvalues --- 0.36432 0.36647 0.36713 0.36808 0.37344 Eigenvalues --- 0.62894 0.68177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.78961211D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51107 -0.51107 Iteration 1 RMS(Cart)= 0.01167300 RMS(Int)= 0.00004842 Iteration 2 RMS(Cart)= 0.00006826 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R2 2.07722 0.00010 0.00107 -0.00005 0.00102 2.07824 R3 2.92934 -0.00042 -0.00283 -0.00038 -0.00321 2.92613 R4 2.84392 -0.00030 -0.00295 0.00057 -0.00238 2.84154 R5 2.07722 0.00010 0.00107 -0.00005 0.00102 2.07824 R6 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R7 2.84392 -0.00030 -0.00295 0.00057 -0.00238 2.84154 R8 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R9 2.52017 -0.00017 -0.00121 0.00086 -0.00035 2.51982 R10 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R11 2.52017 -0.00017 -0.00121 0.00086 -0.00035 2.51982 R12 2.05457 -0.00025 -0.00042 -0.00041 -0.00083 2.05374 R13 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05704 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05704 R15 2.05457 -0.00025 -0.00042 -0.00041 -0.00083 2.05374 A1 1.86517 -0.00006 -0.00271 -0.00137 -0.00408 1.86109 A2 1.91203 -0.00003 0.00020 0.00041 0.00060 1.91263 A3 1.91623 -0.00012 0.00063 -0.00113 -0.00051 1.91572 A4 1.88718 -0.00004 0.00068 -0.00018 0.00049 1.88768 A5 1.91776 -0.00010 -0.00060 -0.00008 -0.00069 1.91707 A6 1.96271 0.00034 0.00160 0.00219 0.00378 1.96649 A7 1.88718 -0.00004 0.00068 -0.00018 0.00049 1.88768 A8 1.91203 -0.00003 0.00020 0.00041 0.00060 1.91263 A9 1.96271 0.00034 0.00160 0.00219 0.00378 1.96649 A10 1.86517 -0.00006 -0.00271 -0.00137 -0.00408 1.86109 A11 1.91776 -0.00010 -0.00061 -0.00008 -0.00069 1.91707 A12 1.91623 -0.00012 0.00063 -0.00113 -0.00051 1.91572 A13 2.01897 0.00009 0.00240 -0.00060 0.00180 2.02076 A14 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A15 2.07865 -0.00024 -0.00243 -0.00046 -0.00289 2.07576 A16 2.01897 0.00009 0.00240 -0.00060 0.00180 2.02076 A17 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A18 2.07865 -0.00024 -0.00243 -0.00046 -0.00289 2.07576 A19 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A20 2.12310 -0.00002 -0.00082 0.00036 -0.00046 2.12264 A21 2.03204 0.00008 0.00137 -0.00016 0.00121 2.03325 A22 2.12310 -0.00002 -0.00082 0.00036 -0.00046 2.12264 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A24 2.03204 0.00008 0.00137 -0.00016 0.00121 2.03325 D1 -1.11493 -0.00011 -0.00275 -0.00151 -0.00426 -1.11920 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.00561 -0.00006 -0.00203 -0.00034 -0.00237 1.00323 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.11493 0.00011 0.00275 0.00151 0.00426 1.11920 D6 -1.02105 0.00006 0.00072 0.00117 0.00189 -1.01916 D7 1.02105 -0.00006 -0.00072 -0.00117 -0.00189 1.01916 D8 -1.00561 0.00006 0.00203 0.00034 0.00237 -1.00323 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.05552 0.00004 -0.00544 -0.01156 -0.01699 -3.07251 D11 0.10415 0.00002 -0.00711 -0.01179 -0.01891 0.08525 D12 -1.00896 -0.00018 -0.00873 -0.01394 -0.02266 -1.03162 D13 2.15072 -0.00019 -0.01040 -0.01417 -0.02457 2.12614 D14 1.09405 -0.00007 -0.00723 -0.01277 -0.02000 1.07405 D15 -2.02946 -0.00009 -0.00890 -0.01301 -0.02191 -2.05137 D16 -1.09405 0.00007 0.00723 0.01277 0.02000 -1.07405 D17 2.02946 0.00009 0.00890 0.01301 0.02192 2.05137 D18 1.00896 0.00018 0.00873 0.01394 0.02266 1.03161 D19 -2.15072 0.00019 0.01040 0.01417 0.02458 -2.12614 D20 3.05552 -0.00004 0.00544 0.01156 0.01699 3.07251 D21 -0.10416 -0.00002 0.00711 0.01180 0.01891 -0.08525 D22 0.01936 -0.00006 -0.00159 -0.00227 -0.00385 0.01551 D23 -3.12848 -0.00004 -0.00302 0.00005 -0.00296 -3.13144 D24 -3.14088 -0.00005 0.00019 -0.00202 -0.00183 3.14047 D25 -0.00554 -0.00002 -0.00123 0.00030 -0.00094 -0.00648 D26 3.12848 0.00004 0.00302 -0.00006 0.00296 3.13144 D27 -0.01936 0.00006 0.00159 0.00227 0.00385 -0.01551 D28 0.00554 0.00002 0.00123 -0.00030 0.00094 0.00648 D29 3.14088 0.00005 -0.00020 0.00203 0.00183 -3.14047 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031921 0.001800 NO RMS Displacement 0.011665 0.001200 NO Predicted change in Energy=-1.706032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557390 0.174535 -0.508206 2 1 0 0.666235 1.265163 -0.575040 3 1 0 0.235996 -0.171196 -1.501505 4 6 0 -0.557390 -0.174535 0.508204 5 1 0 -0.235996 0.171197 1.501503 6 1 0 -0.666235 -1.265163 0.575038 7 6 0 -1.879804 0.447677 0.154473 8 1 0 -1.899250 1.539110 0.128170 9 6 0 1.879804 -0.447677 -0.154475 10 1 0 1.899250 -1.539110 -0.128170 11 6 0 2.993528 0.224594 0.138287 12 6 0 -2.993528 -0.224594 -0.138290 13 1 0 -3.023068 -1.312667 -0.126578 14 1 0 -3.919398 0.282842 -0.395950 15 1 0 3.919399 -0.282843 0.395948 16 1 0 3.023069 1.312667 0.126575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098082 0.000000 3 H 1.099758 1.762547 0.000000 4 C 1.548442 2.177936 2.160649 0.000000 5 H 2.160649 2.514521 3.059096 1.099758 0.000000 6 H 2.177936 3.082321 2.514521 1.098082 1.762547 7 C 2.540406 2.771784 2.757150 1.503680 2.143137 8 H 2.881340 2.674185 3.184378 2.209433 2.554143 9 C 1.503680 2.140899 2.143137 2.540406 2.757150 10 H 2.209433 3.095798 2.554143 2.881339 3.184377 11 C 2.520958 2.647246 3.232577 3.592375 3.505857 12 C 3.592375 3.975423 3.505857 2.520958 3.232577 13 H 3.895779 4.522973 3.716838 2.788882 3.552502 14 H 4.479505 4.693086 4.323853 3.511380 4.144906 15 H 3.511380 3.731248 4.144906 4.479505 4.323854 16 H 2.788882 2.459509 3.552502 3.895779 3.716839 6 7 8 9 10 6 H 0.000000 7 C 2.140899 0.000000 8 H 3.095798 1.091923 0.000000 9 C 2.771784 3.877081 4.278839 0.000000 10 H 2.674184 4.278838 4.895891 1.091923 0.000000 11 C 3.975423 4.878462 5.066294 1.333432 2.092629 12 C 2.647246 1.333432 2.092629 4.878462 5.066293 13 H 2.459509 2.117748 3.075792 4.978669 4.927524 14 H 3.731248 2.118981 2.435961 5.850018 6.103104 15 H 4.693086 5.850019 6.103105 2.118981 2.435961 16 H 4.522973 4.978669 4.927525 2.117748 3.075792 11 12 13 14 15 11 C 0.000000 12 C 6.010250 0.000000 13 H 6.215526 1.088537 0.000000 14 H 6.933784 1.086792 1.849762 0.000000 15 H 1.086792 6.933784 7.037856 7.898977 0.000000 16 H 1.088537 6.215526 6.596381 7.037857 1.849762 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 0.557960 0.198665 -0.498630 2 1 0 0.670231 1.290939 -0.509355 3 1 0 0.235530 -0.094568 -1.508343 4 6 0 -0.557960 -0.198665 0.498630 5 1 0 -0.235531 0.094568 1.508343 6 1 0 -0.670231 -1.290939 0.509356 7 6 0 -1.878397 0.445045 0.177482 8 1 0 -1.894416 1.536443 0.207289 9 6 0 1.878397 -0.445045 -0.177482 10 1 0 1.894415 -1.536443 -0.207288 11 6 0 2.994212 0.207800 0.149307 12 6 0 -2.994211 -0.207800 -0.149307 13 1 0 -3.027168 -1.294940 -0.193509 14 1 0 -3.918472 0.315106 -0.380453 15 1 0 3.918472 -0.315106 0.380453 16 1 0 3.027168 1.294940 0.193507 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1678872 1.3376418 1.3179539 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5523663030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_anti2_b3lypopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012913 0.000206 0.000245 Ang= -1.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703415 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338979 0.000232142 -0.000266620 2 1 0.000024056 -0.000069275 0.000084755 3 1 0.000067078 0.000006405 0.000052189 4 6 0.000338996 -0.000232140 0.000266611 5 1 -0.000067067 -0.000006408 -0.000052176 6 1 -0.000024067 0.000069278 -0.000084760 7 6 -0.000200155 0.000257518 -0.000144867 8 1 0.000117368 -0.000032192 -0.000014016 9 6 0.000200128 -0.000257510 0.000144908 10 1 -0.000117353 0.000032190 0.000013991 11 6 0.000035133 0.000158977 -0.000071787 12 6 -0.000035133 -0.000158983 0.000071776 13 1 -0.000049852 0.000001525 -0.000031392 14 1 -0.000039429 0.000000244 0.000022721 15 1 0.000039425 -0.000000246 -0.000022720 16 1 0.000049852 -0.000001525 0.000031388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338996 RMS 0.000135290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239186 RMS 0.000066420 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.26D-05 DEPred=-1.71D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 5.6565D-01 2.2288D-01 Trust test= 1.33D+00 RLast= 7.43D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00318 0.00649 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03221 0.04028 Eigenvalues --- 0.04032 0.05394 0.05430 0.09179 0.09334 Eigenvalues --- 0.12842 0.12913 0.15942 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16903 0.21803 0.21943 Eigenvalues --- 0.22000 0.22048 0.27141 0.31469 0.33742 Eigenvalues --- 0.35306 0.35338 0.35427 0.35885 0.36367 Eigenvalues --- 0.36541 0.36647 0.36767 0.36808 0.37485 Eigenvalues --- 0.62894 0.69711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.58218620D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37690 -0.50686 0.12996 Iteration 1 RMS(Cart)= 0.00640174 RMS(Int)= 0.00001370 Iteration 2 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R2 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R3 2.92613 0.00000 -0.00049 -0.00035 -0.00084 2.92529 R4 2.84154 0.00024 -0.00015 0.00037 0.00022 2.84176 R5 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R6 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.84154 0.00024 -0.00015 0.00037 0.00022 2.84176 R8 2.06343 -0.00003 -0.00013 0.00009 -0.00004 2.06340 R9 2.51982 0.00017 0.00018 -0.00004 0.00013 2.51995 R10 2.06343 -0.00003 -0.00013 0.00009 -0.00004 2.06340 R11 2.51982 0.00017 0.00018 -0.00004 0.00013 2.51995 R12 2.05374 0.00003 -0.00020 0.00019 -0.00002 2.05372 R13 2.05704 0.00000 -0.00017 0.00012 -0.00004 2.05699 R14 2.05704 0.00000 -0.00017 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00019 -0.00002 2.05372 A1 1.86109 0.00002 -0.00085 0.00068 -0.00017 1.86092 A2 1.91263 0.00002 0.00018 0.00015 0.00033 1.91296 A3 1.91572 -0.00001 -0.00035 0.00008 -0.00027 1.91545 A4 1.88768 0.00003 0.00001 0.00042 0.00044 1.88811 A5 1.91707 -0.00001 -0.00011 -0.00046 -0.00057 1.91650 A6 1.96649 -0.00004 0.00102 -0.00079 0.00023 1.96672 A7 1.88768 0.00003 0.00001 0.00042 0.00044 1.88811 A8 1.91263 0.00002 0.00018 0.00015 0.00033 1.91296 A9 1.96649 -0.00004 0.00102 -0.00079 0.00023 1.96672 A10 1.86109 0.00002 -0.00085 0.00068 -0.00017 1.86092 A11 1.91707 -0.00001 -0.00011 -0.00046 -0.00057 1.91650 A12 1.91572 -0.00001 -0.00035 0.00008 -0.00027 1.91545 A13 2.02076 -0.00011 0.00007 -0.00035 -0.00028 2.02048 A14 2.18655 0.00000 0.00041 -0.00030 0.00011 2.18666 A15 2.07576 0.00011 -0.00047 0.00068 0.00021 2.07597 A16 2.02076 -0.00011 0.00007 -0.00035 -0.00028 2.02048 A17 2.18655 0.00000 0.00041 -0.00030 0.00011 2.18666 A18 2.07576 0.00011 -0.00047 0.00068 0.00021 2.07597 A19 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A20 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A21 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A22 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A23 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 -1.11920 0.00005 -0.00091 0.00113 0.00022 -1.11897 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.00323 0.00003 -0.00038 0.00033 -0.00005 1.00319 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.11920 -0.00005 0.00091 -0.00113 -0.00022 1.11897 D6 -1.01916 -0.00003 0.00053 -0.00080 -0.00027 -1.01943 D7 1.01916 0.00003 -0.00053 0.00080 0.00027 1.01943 D8 -1.00323 -0.00003 0.00038 -0.00033 0.00005 -1.00319 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.07251 -0.00003 -0.00502 -0.00486 -0.00988 -3.08239 D11 0.08525 -0.00006 -0.00532 -0.00684 -0.01216 0.07308 D12 -1.03162 -0.00002 -0.00632 -0.00425 -0.01057 -1.04219 D13 2.12614 -0.00004 -0.00662 -0.00624 -0.01286 2.11329 D14 1.07405 -0.00003 -0.00570 -0.00456 -0.01026 1.06379 D15 -2.05137 -0.00005 -0.00600 -0.00655 -0.01255 -2.06392 D16 -1.07405 0.00003 0.00570 0.00456 0.01027 -1.06379 D17 2.05137 0.00005 0.00600 0.00655 0.01255 2.06392 D18 1.03161 0.00002 0.00632 0.00425 0.01058 1.04219 D19 -2.12614 0.00004 0.00662 0.00624 0.01286 -2.11329 D20 3.07251 0.00003 0.00502 0.00486 0.00988 3.08239 D21 -0.08525 0.00006 0.00532 0.00684 0.01216 -0.07308 D22 0.01551 -0.00003 -0.00105 -0.00115 -0.00220 0.01331 D23 -3.13144 -0.00003 -0.00035 -0.00237 -0.00272 -3.13417 D24 3.14047 0.00000 -0.00074 0.00088 0.00014 3.14061 D25 -0.00648 -0.00001 -0.00004 -0.00034 -0.00038 -0.00686 D26 3.13144 0.00003 0.00035 0.00238 0.00272 3.13417 D27 -0.01551 0.00003 0.00105 0.00115 0.00220 -0.01331 D28 0.00648 0.00001 0.00004 0.00034 0.00038 0.00686 D29 -3.14047 0.00000 0.00074 -0.00089 -0.00015 -3.14061 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016903 0.001800 NO RMS Displacement 0.006400 0.001200 NO Predicted change in Energy=-2.634736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558905 0.177042 -0.505328 2 1 0 0.667782 1.267952 -0.567020 3 1 0 0.241584 -0.164308 -1.501490 4 6 0 -0.558905 -0.177042 0.505326 5 1 0 -0.241584 0.164308 1.501488 6 1 0 -0.667781 -1.267952 0.567018 7 6 0 -1.880582 0.446208 0.150177 8 1 0 -1.897669 1.537538 0.119226 9 6 0 1.880582 -0.446208 -0.150179 10 1 0 1.897669 -1.537538 -0.119227 11 6 0 2.996642 0.225084 0.136187 12 6 0 -2.996641 -0.225085 -0.136189 13 1 0 -3.028776 -1.312997 -0.119605 14 1 0 -3.922196 0.283440 -0.392799 15 1 0 3.922196 -0.283440 0.392797 16 1 0 3.028777 1.312996 0.119603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098065 0.000000 3 H 1.099796 1.762455 0.000000 4 C 1.547997 2.177772 2.160615 0.000000 5 H 2.160615 2.514697 3.059301 1.099796 0.000000 6 H 2.177772 3.082301 2.514697 1.098065 1.762455 7 C 2.540321 2.771965 2.757594 1.503795 2.142853 8 H 2.876764 2.669297 3.177956 2.209332 2.557152 9 C 1.503795 2.140791 2.142854 2.540321 2.757594 10 H 2.209332 3.095790 2.557152 2.876764 3.177956 11 C 2.521192 2.646821 3.228615 3.597204 3.514804 12 C 3.597204 3.980298 3.514804 2.521192 3.228615 13 H 3.903902 4.530565 3.731535 2.789480 3.546662 14 H 4.483776 4.697607 4.332059 3.511467 4.141185 15 H 3.511467 3.730855 4.141185 4.483776 4.332059 16 H 2.789480 2.459223 3.546662 3.903902 3.731535 6 7 8 9 10 6 H 0.000000 7 C 2.140791 0.000000 8 H 3.095790 1.091903 0.000000 9 C 2.771965 3.877238 4.275863 0.000000 10 H 2.669296 4.275863 4.890557 1.091903 0.000000 11 C 3.980298 4.882253 5.067258 1.333502 2.092801 12 C 2.646821 1.333502 2.092801 4.882253 5.067257 13 H 2.459223 2.118002 3.076035 4.985384 4.931560 14 H 3.730855 2.118845 2.435907 5.853501 6.104230 15 H 4.697607 5.853501 6.104230 2.118845 2.435907 16 H 4.530565 4.985384 4.931560 2.118002 3.076035 11 12 13 14 15 11 C 0.000000 12 C 6.016335 0.000000 13 H 6.223888 1.088513 0.000000 14 H 6.939275 1.086782 1.849714 0.000000 15 H 1.086782 6.939275 7.045463 7.903986 0.000000 16 H 1.088513 6.223888 6.606588 7.045464 1.849714 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 0.559581 0.207623 -0.492784 2 1 0 0.672465 1.299827 -0.483102 3 1 0 0.241068 -0.066759 -1.509059 4 6 0 -0.559581 -0.207623 0.492784 5 1 0 -0.241068 0.066760 1.509059 6 1 0 -0.672464 -1.299827 0.483102 7 6 0 -1.878940 0.442337 0.179346 8 1 0 -1.892020 1.533414 0.219752 9 6 0 1.878940 -0.442337 -0.179346 10 1 0 1.892019 -1.533414 -0.219752 11 6 0 2.997440 0.204718 0.150057 12 6 0 -2.997440 -0.204719 -0.150057 13 1 0 -3.033568 -1.291265 -0.204569 14 1 0 -3.921106 0.322872 -0.372733 15 1 0 3.921106 -0.322873 0.372733 16 1 0 3.033569 1.291265 0.204568 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453348 1.3358286 1.3156329 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5178822304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_anti2_b3lypopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006887 0.000083 0.000160 Ang= -0.79 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611708780 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188773 0.000195077 -0.000237956 2 1 0.000015210 -0.000052619 0.000062199 3 1 0.000032646 -0.000013251 0.000057358 4 6 0.000188777 -0.000195077 0.000237981 5 1 -0.000032631 0.000013243 -0.000057351 6 1 -0.000015217 0.000052625 -0.000062200 7 6 -0.000236220 0.000136943 -0.000050922 8 1 0.000085265 -0.000017429 -0.000003358 9 6 0.000236210 -0.000136934 0.000050891 10 1 -0.000085260 0.000017427 0.000003366 11 6 -0.000029286 0.000051103 -0.000067848 12 6 0.000029293 -0.000051106 0.000067814 13 1 -0.000025542 -0.000005420 -0.000022167 14 1 -0.000044652 -0.000006816 -0.000021826 15 1 0.000044643 0.000006813 0.000021839 16 1 0.000025538 0.000005422 0.000022181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237981 RMS 0.000099626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205430 RMS 0.000048749 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.37D-06 DEPred=-2.63D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 5.6565D-01 1.1997D-01 Trust test= 2.04D+00 RLast= 4.00D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03293 0.04026 Eigenvalues --- 0.04029 0.05342 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12913 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16205 0.21774 0.21943 Eigenvalues --- 0.22000 0.22073 0.27482 0.31469 0.32621 Eigenvalues --- 0.35128 0.35338 0.35427 0.35465 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37817 Eigenvalues --- 0.62894 0.68610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.54863674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50200 -0.45561 -0.15984 0.11344 Iteration 1 RMS(Cart)= 0.00315352 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07504 -0.00006 -0.00019 0.00000 -0.00018 2.07486 R2 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R3 2.92529 0.00010 0.00006 0.00010 0.00016 2.92545 R4 2.84176 0.00021 0.00065 0.00013 0.00079 2.84255 R5 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R6 2.07504 -0.00006 -0.00019 0.00000 -0.00018 2.07486 R7 2.84176 0.00021 0.00065 0.00013 0.00079 2.84255 R8 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06333 R9 2.51995 0.00006 0.00032 -0.00029 0.00003 2.51999 R10 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06333 R11 2.51995 0.00006 0.00032 -0.00029 0.00003 2.51999 R12 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R13 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 A1 1.86092 0.00003 0.00033 0.00024 0.00057 1.86150 A2 1.91296 0.00000 0.00015 -0.00004 0.00011 1.91307 A3 1.91545 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A4 1.88811 0.00000 0.00009 0.00008 0.00017 1.88828 A5 1.91650 -0.00001 -0.00018 -0.00024 -0.00042 1.91608 A6 1.96672 -0.00001 -0.00007 -0.00011 -0.00017 1.96655 A7 1.88811 0.00000 0.00009 0.00008 0.00017 1.88828 A8 1.91296 0.00000 0.00015 -0.00004 0.00011 1.91307 A9 1.96672 -0.00001 -0.00007 -0.00011 -0.00017 1.96655 A10 1.86092 0.00003 0.00033 0.00024 0.00057 1.86150 A11 1.91650 -0.00001 -0.00018 -0.00024 -0.00042 1.91608 A12 1.91545 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A13 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A14 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A15 2.07597 0.00008 0.00051 0.00013 0.00064 2.07661 A16 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A17 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A18 2.07597 0.00008 0.00051 0.00013 0.00064 2.07661 A19 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A20 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A21 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A22 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A23 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 -1.11897 0.00004 0.00052 0.00032 0.00084 -1.11813 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.00319 0.00002 0.00032 0.00000 0.00032 1.00351 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.11897 -0.00004 -0.00052 -0.00032 -0.00084 1.11813 D6 -1.01943 -0.00002 -0.00021 -0.00031 -0.00052 -1.01995 D7 1.01943 0.00002 0.00021 0.00031 0.00052 1.01995 D8 -1.00319 -0.00002 -0.00032 0.00000 -0.00032 -1.00351 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.08239 -0.00003 -0.00454 -0.00149 -0.00603 -3.08842 D11 0.07308 -0.00002 -0.00540 -0.00056 -0.00597 0.06712 D12 -1.04219 -0.00001 -0.00442 -0.00129 -0.00571 -1.04790 D13 2.11329 0.00000 -0.00528 -0.00036 -0.00565 2.10764 D14 1.06379 -0.00002 -0.00448 -0.00142 -0.00590 1.05789 D15 -2.06392 -0.00001 -0.00534 -0.00050 -0.00584 -2.06976 D16 -1.06379 0.00002 0.00448 0.00142 0.00590 -1.05789 D17 2.06392 0.00001 0.00534 0.00050 0.00584 2.06976 D18 1.04219 0.00001 0.00442 0.00128 0.00571 1.04790 D19 -2.11329 0.00000 0.00528 0.00036 0.00565 -2.10764 D20 3.08239 0.00003 0.00454 0.00149 0.00603 3.08842 D21 -0.07308 0.00002 0.00540 0.00056 0.00597 -0.06712 D22 0.01331 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D23 -3.13417 0.00002 -0.00083 0.00102 0.00018 -3.13398 D24 3.14061 -0.00002 -0.00006 -0.00079 -0.00084 3.13977 D25 -0.00686 0.00001 0.00004 0.00007 0.00011 -0.00675 D26 3.13417 -0.00002 0.00083 -0.00102 -0.00018 3.13398 D27 -0.01331 0.00001 0.00093 -0.00016 0.00077 -0.01254 D28 0.00686 -0.00001 -0.00004 -0.00007 -0.00011 0.00675 D29 -3.14061 0.00002 0.00006 0.00079 0.00084 -3.13977 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008320 0.001800 NO RMS Displacement 0.003153 0.001200 NO Predicted change in Energy=-7.997711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559522 0.178475 -0.504204 2 1 0 0.668427 1.269450 -0.562906 3 1 0 0.244004 -0.160914 -1.501512 4 6 0 -0.559522 -0.178475 0.504202 5 1 0 -0.244004 0.160914 1.501510 6 1 0 -0.668427 -1.269449 0.562904 7 6 0 -1.881207 0.445499 0.148598 8 1 0 -1.896386 1.536739 0.114823 9 6 0 1.881207 -0.445499 -0.148600 10 1 0 1.896386 -1.536739 -0.114825 11 6 0 2.998332 0.225300 0.134828 12 6 0 -2.998332 -0.225301 -0.134829 13 1 0 -3.031736 -1.313133 -0.116013 14 1 0 -3.923606 0.283552 -0.392070 15 1 0 3.923606 -0.283552 0.392068 16 1 0 3.031736 1.313133 0.116012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099709 1.762684 0.000000 4 C 1.548081 2.177858 2.160753 0.000000 5 H 2.160753 2.514597 3.059391 1.099709 0.000000 6 H 2.177858 3.082310 2.514597 1.097967 1.762684 7 C 2.540592 2.772321 2.758101 1.504211 2.142847 8 H 2.873944 2.666275 3.174246 2.209249 2.558547 9 C 1.504211 2.140919 2.142847 2.540592 2.758101 10 H 2.209249 3.095699 2.558547 2.873944 3.174246 11 C 2.521577 2.646798 3.226932 3.599694 3.519192 12 C 3.599694 3.982794 3.519192 2.521577 3.226932 13 H 3.908033 4.534385 3.738675 2.789975 3.544100 14 H 4.485761 4.699781 4.335596 3.511956 4.140067 15 H 3.511956 3.730949 4.140067 4.485761 4.335595 16 H 2.789975 2.459282 3.544100 3.908032 3.738674 6 7 8 9 10 6 H 0.000000 7 C 2.140919 0.000000 8 H 3.095699 1.091868 0.000000 9 C 2.772321 3.877881 4.274209 0.000000 10 H 2.666275 4.274209 4.887138 1.091868 0.000000 11 C 3.982794 4.884524 5.067399 1.333519 2.093179 12 C 2.646798 1.333519 2.093179 4.884524 5.067399 13 H 2.459282 2.118141 3.076374 4.989074 4.933192 14 H 3.730949 2.118948 2.436604 5.855480 6.104312 15 H 4.699781 5.855480 6.104312 2.118948 2.436604 16 H 4.534385 4.989074 4.933192 2.118141 3.076374 11 12 13 14 15 11 C 0.000000 12 C 6.019613 0.000000 13 H 6.228276 1.088507 0.000000 14 H 6.942207 1.086846 1.849605 0.000000 15 H 1.086846 6.942207 7.049465 7.906656 0.000000 16 H 1.088507 6.228276 6.611868 7.049466 1.849605 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 0.560299 0.212143 -0.490102 2 1 0 0.673514 1.304073 -0.470035 3 1 0 0.243599 -0.053237 -1.509236 4 6 0 -0.560299 -0.212143 0.490102 5 1 0 -0.243599 0.053237 1.509236 6 1 0 -0.673514 -1.304072 0.470035 7 6 0 -1.879458 0.441047 0.180567 8 1 0 -1.890329 1.531934 0.225532 9 6 0 1.879458 -0.441047 -0.180567 10 1 0 1.890329 -1.531934 -0.225532 11 6 0 2.999177 0.203169 0.150324 12 6 0 -2.999177 -0.203169 -0.150324 13 1 0 -3.036873 -1.289388 -0.209957 14 1 0 -3.922397 0.326545 -0.370099 15 1 0 3.922397 -0.326545 0.370100 16 1 0 3.036873 1.289388 0.209958 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773090 1.3347679 1.3143438 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859047645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_anti2_b3lypopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003381 0.000035 0.000082 Ang= -0.39 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013675 0.000015665 -0.000036783 2 1 0.000000608 -0.000003688 0.000009049 3 1 -0.000008845 0.000003917 0.000002142 4 6 0.000013679 -0.000015670 0.000036781 5 1 0.000008842 -0.000003916 -0.000002145 6 1 -0.000000608 0.000003689 -0.000009049 7 6 -0.000020797 -0.000007066 -0.000027737 8 1 0.000008484 0.000001556 0.000017311 9 6 0.000020792 0.000007070 0.000027746 10 1 -0.000008482 -0.000001558 -0.000017314 11 6 -0.000014373 -0.000013608 0.000006046 12 6 0.000014373 0.000013609 -0.000006038 13 1 -0.000002387 -0.000005782 0.000005391 14 1 -0.000009518 -0.000007546 0.000010270 15 1 0.000009519 0.000007546 -0.000010275 16 1 0.000002388 0.000005782 -0.000005394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036783 RMS 0.000013471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015755 RMS 0.000006573 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.57D-06 DEPred=-8.00D-07 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.6565D-01 6.1483D-02 Trust test= 1.96D+00 RLast= 2.05D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00649 0.01705 0.01762 Eigenvalues --- 0.03143 0.03198 0.03198 0.03335 0.04028 Eigenvalues --- 0.04032 0.04851 0.05392 0.09208 0.09337 Eigenvalues --- 0.12842 0.12934 0.14616 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16090 0.21592 0.21944 Eigenvalues --- 0.22000 0.22055 0.27188 0.30224 0.31469 Eigenvalues --- 0.35068 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36422 0.36647 0.36708 0.36808 0.37876 Eigenvalues --- 0.62894 0.68094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.05680454D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89949 0.20354 -0.13755 0.03008 0.00443 Iteration 1 RMS(Cart)= 0.00008943 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R2 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R3 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549 R4 2.84255 0.00001 0.00005 0.00002 0.00007 2.84261 R5 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07814 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.84255 0.00001 0.00005 0.00002 0.00007 2.84261 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R9 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51997 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R11 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51997 R12 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R13 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 A1 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A2 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A3 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A4 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A5 1.91608 0.00001 0.00001 0.00007 0.00008 1.91617 A6 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A7 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.91608 0.00001 0.00001 0.00007 0.00008 1.91617 A12 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A13 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A14 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A15 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A16 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A17 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A18 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A19 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A20 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A21 2.03294 -0.00001 -0.00003 -0.00003 -0.00005 2.03288 A22 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A23 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00005 2.03288 D1 -1.11813 0.00000 0.00011 -0.00002 0.00008 -1.11805 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.11813 0.00000 -0.00011 0.00002 -0.00008 1.11805 D6 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D7 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D8 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08842 0.00000 0.00022 -0.00004 0.00018 -3.08824 D11 0.06712 -0.00001 0.00006 -0.00009 -0.00002 0.06709 D12 -1.04790 0.00001 0.00034 -0.00002 0.00033 -1.04757 D13 2.10764 0.00000 0.00018 -0.00007 0.00012 2.10776 D14 1.05789 0.00000 0.00029 0.00001 0.00030 1.05819 D15 -2.06976 0.00000 0.00013 -0.00004 0.00009 -2.06967 D16 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05819 D17 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D18 1.04790 -0.00001 -0.00034 0.00002 -0.00033 1.04757 D19 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10776 D20 3.08842 0.00000 -0.00022 0.00004 -0.00018 3.08824 D21 -0.06712 0.00001 -0.00006 0.00009 0.00002 -0.06709 D22 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D23 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D24 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D25 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 D26 3.13398 0.00001 0.00017 0.00004 0.00022 3.13420 D27 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D28 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D29 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.677028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,12) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,15) 1.0868 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6559 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.611 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7346 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1907 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7836 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.6751 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1907 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.611 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6751 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6559 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7836 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7346 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7285 -DE/DX = 0.0 ! ! A14 A(4,7,12) 125.2858 -DE/DX = 0.0 ! ! A15 A(8,7,12) 118.981 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.7285 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.2858 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.981 -DE/DX = 0.0 ! ! A19 A(9,11,15) 121.8691 -DE/DX = 0.0 ! ! A20 A(9,11,16) 121.6515 -DE/DX = 0.0 ! ! A21 A(15,11,16) 116.4788 -DE/DX = 0.0 ! ! A22 A(7,12,13) 121.6515 -DE/DX = 0.0 ! ! A23 A(7,12,14) 121.8691 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.4788 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0643 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.4968 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 64.0643 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.4389 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.4389 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -57.4968 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -176.9537 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 3.8454 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -60.0402 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 120.7589 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 60.6126 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -118.5883 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -60.6126 -DE/DX = 0.0 ! ! D17 D(1,4,7,12) 118.5883 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 60.0402 -DE/DX = 0.0 ! ! D19 D(5,4,7,12) -120.7589 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 176.9537 -DE/DX = 0.0 ! ! D21 D(6,4,7,12) -3.8454 -DE/DX = 0.0 ! ! D22 D(4,7,12,13) 0.7187 -DE/DX = 0.0 ! ! D23 D(4,7,12,14) -179.564 -DE/DX = 0.0 ! ! D24 D(8,7,12,13) 179.8957 -DE/DX = 0.0 ! ! D25 D(8,7,12,14) -0.387 -DE/DX = 0.0 ! ! D26 D(1,9,11,15) 179.564 -DE/DX = 0.0 ! ! D27 D(1,9,11,16) -0.7187 -DE/DX = 0.0 ! ! D28 D(10,9,11,15) 0.387 -DE/DX = 0.0 ! ! D29 D(10,9,11,16) -179.8957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559522 0.178475 -0.504204 2 1 0 0.668427 1.269450 -0.562906 3 1 0 0.244004 -0.160914 -1.501512 4 6 0 -0.559522 -0.178475 0.504202 5 1 0 -0.244004 0.160914 1.501510 6 1 0 -0.668427 -1.269449 0.562904 7 6 0 -1.881207 0.445499 0.148598 8 1 0 -1.896386 1.536739 0.114823 9 6 0 1.881207 -0.445499 -0.148600 10 1 0 1.896386 -1.536739 -0.114825 11 6 0 2.998332 0.225300 0.134828 12 6 0 -2.998332 -0.225301 -0.134829 13 1 0 -3.031736 -1.313133 -0.116013 14 1 0 -3.923606 0.283552 -0.392070 15 1 0 3.923606 -0.283552 0.392068 16 1 0 3.031736 1.313133 0.116012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099709 1.762684 0.000000 4 C 1.548081 2.177858 2.160753 0.000000 5 H 2.160753 2.514597 3.059391 1.099709 0.000000 6 H 2.177858 3.082310 2.514597 1.097967 1.762684 7 C 2.540592 2.772321 2.758101 1.504211 2.142847 8 H 2.873944 2.666275 3.174246 2.209249 2.558547 9 C 1.504211 2.140919 2.142847 2.540592 2.758101 10 H 2.209249 3.095699 2.558547 2.873944 3.174246 11 C 2.521577 2.646798 3.226932 3.599694 3.519192 12 C 3.599694 3.982794 3.519192 2.521577 3.226932 13 H 3.908033 4.534385 3.738675 2.789975 3.544100 14 H 4.485761 4.699781 4.335596 3.511956 4.140067 15 H 3.511956 3.730949 4.140067 4.485761 4.335595 16 H 2.789975 2.459282 3.544100 3.908032 3.738674 6 7 8 9 10 6 H 0.000000 7 C 2.140919 0.000000 8 H 3.095699 1.091868 0.000000 9 C 2.772321 3.877881 4.274209 0.000000 10 H 2.666275 4.274209 4.887138 1.091868 0.000000 11 C 3.982794 4.884524 5.067399 1.333519 2.093179 12 C 2.646798 1.333519 2.093179 4.884524 5.067399 13 H 2.459282 2.118141 3.076374 4.989074 4.933192 14 H 3.730949 2.118948 2.436604 5.855480 6.104312 15 H 4.699781 5.855480 6.104312 2.118948 2.436604 16 H 4.534385 4.989074 4.933192 2.118141 3.076374 11 12 13 14 15 11 C 0.000000 12 C 6.019613 0.000000 13 H 6.228276 1.088507 0.000000 14 H 6.942207 1.086846 1.849605 0.000000 15 H 1.086846 6.942207 7.049465 7.906656 0.000000 16 H 1.088507 6.228276 6.611868 7.049466 1.849605 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 0.560299 0.212143 -0.490102 2 1 0 0.673514 1.304073 -0.470035 3 1 0 0.243599 -0.053237 -1.509236 4 6 0 -0.560299 -0.212143 0.490102 5 1 0 -0.243599 0.053237 1.509236 6 1 0 -0.673514 -1.304072 0.470035 7 6 0 -1.879458 0.441047 0.180567 8 1 0 -1.890329 1.531934 0.225532 9 6 0 1.879458 -0.441047 -0.180567 10 1 0 1.890329 -1.531934 -0.225532 11 6 0 2.999177 0.203169 0.150324 12 6 0 -2.999177 -0.203169 -0.150324 13 1 0 -3.036873 -1.289388 -0.209957 14 1 0 -3.922397 0.326545 -0.370099 15 1 0 3.922397 -0.326545 0.370100 16 1 0 3.036873 1.289388 0.209958 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773090 1.3347679 1.3143438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054532 0.367802 0.363104 0.351929 -0.044004 -0.038447 2 H 0.367802 0.597702 -0.035495 -0.038447 -0.004591 0.005350 3 H 0.363104 -0.035495 0.596271 -0.044004 0.006301 -0.004591 4 C 0.351929 -0.038447 -0.044004 5.054532 0.363104 0.367802 5 H -0.044004 -0.004591 0.006301 0.363104 0.596271 -0.035495 6 H -0.038447 0.005350 -0.004591 0.367802 -0.035495 0.597702 7 C -0.041030 -0.002065 0.000502 0.388361 -0.032391 -0.037947 8 H -0.002107 0.004042 -0.000168 -0.056899 -0.001951 0.005400 9 C 0.388361 -0.037947 -0.032391 -0.041030 0.000502 -0.002065 10 H -0.056899 0.005400 -0.001951 -0.002107 -0.000168 0.004042 11 C -0.032343 -0.006775 0.000816 -0.001595 0.001651 0.000082 12 C -0.001595 0.000082 0.001651 -0.032343 0.000816 -0.006775 13 H 0.000191 0.000020 0.000066 -0.012413 0.000154 0.007093 14 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 15 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 16 H -0.012413 0.007093 0.000154 0.000191 0.000066 0.000020 7 8 9 10 11 12 1 C -0.041030 -0.002107 0.388361 -0.056899 -0.032343 -0.001595 2 H -0.002065 0.004042 -0.037947 0.005400 -0.006775 0.000082 3 H 0.000502 -0.000168 -0.032391 -0.001951 0.000816 0.001651 4 C 0.388361 -0.056899 -0.041030 -0.002107 -0.001595 -0.032343 5 H -0.032391 -0.001951 0.000502 -0.000168 0.001651 0.000816 6 H -0.037947 0.005400 -0.002065 0.004042 0.000082 -0.006775 7 C 4.770392 0.367101 0.003959 0.000030 -0.000045 0.684987 8 H 0.367101 0.610143 0.000030 0.000006 0.000000 -0.047489 9 C 0.003959 0.000030 4.770392 0.367101 0.684987 -0.000045 10 H 0.000030 0.000006 0.367101 0.610143 -0.047489 0.000000 11 C -0.000045 0.000000 0.684987 -0.047489 5.007050 -0.000001 12 C 0.684987 -0.047489 -0.000045 0.000000 -0.000001 5.007050 13 H -0.035268 0.006120 -0.000008 0.000000 0.000000 0.368717 14 H -0.024702 -0.008201 0.000002 0.000000 0.000000 0.365379 15 H 0.000002 0.000000 -0.024702 -0.008201 0.365379 0.000000 16 H -0.000008 0.000000 -0.035268 0.006120 0.368717 0.000000 13 14 15 16 1 C 0.000191 -0.000103 0.004904 -0.012413 2 H 0.000020 0.000005 0.000054 0.007093 3 H 0.000066 -0.000051 -0.000207 0.000154 4 C -0.012413 0.004904 -0.000103 0.000191 5 H 0.000154 -0.000207 -0.000051 0.000066 6 H 0.007093 0.000054 0.000005 0.000020 7 C -0.035268 -0.024702 0.000002 -0.000008 8 H 0.006120 -0.008201 0.000000 0.000000 9 C -0.000008 0.000002 -0.024702 -0.035268 10 H 0.000000 0.000000 -0.008201 0.006120 11 C 0.000000 0.000000 0.365379 0.368717 12 C 0.368717 0.365379 0.000000 0.000000 13 H 0.574892 -0.043773 0.000000 0.000000 14 H -0.043773 0.568439 0.000000 0.000000 15 H 0.000000 0.000000 0.568439 -0.043773 16 H 0.000000 0.000000 -0.043773 0.574892 Mulliken charges: 1 1 C -0.301883 2 H 0.137768 3 H 0.149993 4 C -0.301883 5 H 0.149993 6 H 0.137768 7 C -0.041879 8 H 0.123972 9 C -0.041879 10 H 0.123972 11 C -0.340435 12 C -0.340435 13 H 0.134209 14 H 0.138254 15 H 0.138254 16 H 0.134209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 4 C -0.014121 7 C 0.082093 9 C 0.082093 11 C -0.067972 12 C -0.067972 Electronic spatial extent (au): = 926.2727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5354 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= -8.2916 XXXZ= 27.3127 YYYX= 1.1987 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1082 XXZZ= -215.9069 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859047645D+02 E-N=-9.649383881691D+02 KE= 2.322230938088D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H10|RMT13|12-Oct -2015|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,0.5595218661,0.1784753299,-0.5042041469|H,0.6684268331,1.2694495 655,-0.5629063499|H,0.2440044595,-0.1609139625,-1.5015123235|C,-0.5595 217216,-0.1784751955,0.5042022055|H,-0.2440043168,0.1609141576,1.50151 03673|H,-0.6684266107,-1.269449438,0.5629044702|C,-1.881206786,0.44549 9322,0.1485976213|H,-1.8963856303,1.536739223,0.1148228315|C,1.8812068 746,-0.4454993193,-0.1485995638|H,1.8963856472,-1.5367392251,-0.114824 9616|C,2.998332283,0.22530047,0.1348278109|C,-2.9983322385,-0.22530056 61,-0.1348293516|H,-3.0317359278,-1.3131326339,-0.1160134434|H,-3.9236 058882,0.2835518108,-0.3920695443|H,3.9236058393,-0.2835519813,0.39206 81943|H,3.0317359871,1.313132543,0.116012224||Version=EM64W-G09RevD.01 |State=1-A|HF=-234.6117104|RMSD=8.114e-009|RMSF=1.347e-005|Dipole=0.,0 .,0.|Quadrupole=-0.1052829,1.8403945,-1.7351116,-0.0626221,0.8556317,0 .0728196|PG=C01 [X(C6H10)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 14:48:28 2015.