Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/Gau-13200.inp" -scrdir="/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 13224. 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: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=15_hexadiene_OP.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.06914 2.25291 -1.29658 C 0.21567 3.46424 -1.88631 H 0.89604 1.8012 -0.78953 H -0.61123 3.91595 -2.39336 H 1.15825 3.96894 -1.84487 C -0.94823 1.12673 -1.03532 H -1.93315 1.54133 -0.98113 H -0.90444 0.41448 -1.83262 C -0.61108 0.42892 0.29547 H 0.37384 0.01431 0.24128 H -0.65487 1.14116 1.09277 C -1.62845 -0.69727 0.55673 C -1.2572 -1.79693 1.25635 H -2.62846 -0.6115 0.18587 H -1.96408 -2.57941 1.43787 H -0.2572 -1.8827 1.62721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 143.0258 estimate D2E/DX2 ! ! A3 A(3,1,6) 96.9742 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.0001 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -179.9999 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069144 2.252911 -1.296579 2 6 0 0.215669 3.464240 -1.886306 3 1 0 0.896039 1.801200 -0.789527 4 1 0 -0.611226 3.915951 -2.393357 5 1 0 1.158254 3.968936 -1.844874 6 6 0 -0.948231 1.126726 -1.035318 7 1 0 -1.933150 1.541332 -0.981128 8 1 0 -0.904444 0.414483 -1.832621 9 6 0 -0.611079 0.428917 0.295468 10 1 0 0.373839 0.014311 0.241277 11 1 0 -0.654866 1.141161 1.092770 12 6 0 -1.628454 -0.697267 0.556728 13 6 0 -1.257198 -1.796934 1.256348 14 1 0 -2.628458 -0.611502 0.185867 15 1 0 -1.964076 -2.579412 1.437874 16 1 0 -0.257195 -1.882699 1.627210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 3.052261 0.000000 5 H 2.105120 1.070000 2.425200 1.853294 0.000000 6 C 1.540000 2.746419 1.979055 3.120516 3.629162 7 H 2.148263 3.022308 2.847552 3.062791 4.024437 8 H 2.148263 3.249394 2.500554 3.558186 4.109624 9 C 2.514809 3.828424 2.309064 4.403315 4.499259 10 H 2.732978 4.056308 2.127961 4.809828 4.539426 11 H 2.732978 3.876780 2.526658 4.455834 4.462451 12 C 3.875582 5.165980 3.798395 5.569519 5.941960 13 C 4.967682 6.302822 4.665683 6.809896 6.978341 14 H 4.204707 5.384666 4.381164 5.587437 6.280406 15 H 5.912915 7.233754 5.686065 7.661481 7.962804 16 H 5.075263 6.415461 4.554302 7.065029 6.949855 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.727598 4.075197 3.815302 2.509019 2.640315 14 H 2.708485 2.545589 2.845902 2.272510 3.067328 15 H 4.569911 4.778395 4.558768 3.490808 3.691219 16 H 4.077159 4.619116 4.203142 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959267 2.105120 1.070000 2.425200 0.000000 16 H 3.096368 2.105120 1.070000 3.052261 1.853294 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 1.882799 -0.214918 -0.130712 2 6 0 3.212101 -0.060107 0.082729 3 1 0 1.482367 -1.187260 -0.328465 4 1 0 3.612532 0.912234 0.280483 5 1 0 3.861221 -0.910218 0.053498 6 6 0 0.551704 0.555364 -0.211041 7 1 0 0.594120 1.408883 0.432859 8 1 0 0.385547 0.876276 -1.218169 9 6 0 -0.601294 -0.364655 0.231406 10 1 0 -0.643710 -1.218173 -0.412495 11 1 0 -0.435137 -0.685567 1.238534 12 6 0 -1.932388 0.405627 0.151076 13 6 0 -3.084653 -0.258108 -0.110282 14 1 0 -1.947468 1.464877 0.301618 15 1 0 -4.009505 0.277088 -0.166094 16 1 0 -3.069574 -1.317358 -0.260824 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3226911 1.2634322 1.2181499 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.8847805069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4721913. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.662937004 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18123 -11.17870 -11.17164 -11.17096 -11.16555 Alpha occ. eigenvalues -- -11.16335 -1.09722 -1.03957 -0.97748 -0.86721 Alpha occ. eigenvalues -- -0.77739 -0.74983 -0.64866 -0.63889 -0.60997 Alpha occ. eigenvalues -- -0.59286 -0.56329 -0.52765 -0.50341 -0.47954 Alpha occ. eigenvalues -- -0.45137 -0.35777 -0.35444 Alpha virt. eigenvalues -- 0.16984 0.18726 0.27421 0.29444 0.30063 Alpha virt. eigenvalues -- 0.31990 0.33189 0.33836 0.36013 0.37214 Alpha virt. eigenvalues -- 0.39207 0.41402 0.44752 0.48410 0.50509 Alpha virt. eigenvalues -- 0.57191 0.59859 0.87981 0.90422 0.94283 Alpha virt. eigenvalues -- 0.96335 0.99358 0.99684 1.01667 1.05115 Alpha virt. eigenvalues -- 1.06545 1.09397 1.09778 1.10717 1.14413 Alpha virt. eigenvalues -- 1.19575 1.22025 1.29238 1.32446 1.34578 Alpha virt. eigenvalues -- 1.36328 1.36978 1.39585 1.40694 1.43372 Alpha virt. eigenvalues -- 1.45387 1.47623 1.59263 1.64001 1.72389 Alpha virt. eigenvalues -- 1.74008 1.78270 1.99873 2.03903 2.19617 Alpha virt. eigenvalues -- 2.61601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258808 0.570736 0.394446 -0.056070 -0.052201 0.237310 2 C 0.570736 5.171443 -0.045556 0.392650 0.400573 -0.026407 3 H 0.394446 -0.045556 0.531303 0.002803 -0.003264 -0.091880 4 H -0.056070 0.392650 0.002803 0.472106 -0.019440 -0.001434 5 H -0.052201 0.400573 -0.003264 -0.019440 0.451120 0.001620 6 C 0.237310 -0.026407 -0.091880 -0.001434 0.001620 5.501977 7 H -0.047968 -0.000649 0.005068 0.000884 -0.000032 0.382056 8 H -0.045024 -0.001191 0.001792 0.000059 -0.000034 0.385112 9 C -0.081523 0.000694 -0.006967 -0.000038 -0.000057 0.251112 10 H -0.001693 0.000054 0.005037 0.000001 -0.000002 -0.045029 11 H 0.000469 0.000095 0.000062 0.000003 -0.000003 -0.046802 12 C 0.004918 -0.000012 0.000265 0.000001 0.000000 -0.077269 13 C -0.000081 0.000000 -0.000010 0.000000 0.000000 0.002960 14 H 0.000008 0.000000 0.000006 0.000000 0.000000 -0.001936 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 16 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000024 7 8 9 10 11 12 1 C -0.047968 -0.045024 -0.081523 -0.001693 0.000469 0.004918 2 C -0.000649 -0.001191 0.000694 0.000054 0.000095 -0.000012 3 H 0.005068 0.001792 -0.006967 0.005037 0.000062 0.000265 4 H 0.000884 0.000059 -0.000038 0.000001 0.000003 0.000001 5 H -0.000032 -0.000034 -0.000057 -0.000002 -0.000003 0.000000 6 C 0.382056 0.385112 0.251112 -0.045029 -0.046802 -0.077269 7 H 0.502450 -0.020002 -0.046664 0.003044 -0.001531 -0.000858 8 H -0.020002 0.480527 -0.049000 -0.001275 0.003209 0.000897 9 C -0.046664 -0.049000 5.451905 0.389385 0.381690 0.282200 10 H 0.003044 -0.001275 0.389385 0.488213 -0.022310 -0.044447 11 H -0.001531 0.003209 0.381690 -0.022310 0.486607 -0.044108 12 C -0.000858 0.000897 0.282200 -0.044447 -0.044108 5.268522 13 C 0.000072 0.000143 -0.085879 -0.000048 -0.001392 0.540821 14 H 0.001643 0.000505 -0.032196 0.001695 0.001047 0.397791 15 H 0.000000 -0.000003 0.002674 0.000060 -0.000057 -0.050835 16 H 0.000001 0.000007 -0.001562 0.001556 0.000268 -0.054113 13 14 15 16 1 C -0.000081 0.000008 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H -0.000010 0.000006 0.000000 -0.000001 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002960 -0.001936 -0.000072 0.000024 7 H 0.000072 0.001643 0.000000 0.000001 8 H 0.000143 0.000505 -0.000003 0.000007 9 C -0.085879 -0.032196 0.002674 -0.001562 10 H -0.000048 0.001695 0.000060 0.001556 11 H -0.001392 0.001047 -0.000057 0.000268 12 C 0.540821 0.397791 -0.050835 -0.054113 13 C 5.212324 -0.038280 0.393595 0.400184 14 H -0.038280 0.442561 -0.001313 0.001951 15 H 0.393595 -0.001313 0.462449 -0.018734 16 H 0.400184 0.001951 -0.018734 0.461676 Mulliken charges: 1 1 C -0.182135 2 C -0.462429 3 H 0.206895 4 H 0.208473 5 H 0.221719 6 C -0.471343 7 H 0.222485 8 H 0.244280 9 C -0.455774 10 H 0.225758 11 H 0.242752 12 C -0.223773 13 C -0.424407 14 H 0.226519 15 H 0.212235 16 H 0.208742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024761 2 C -0.032237 6 C -0.004578 9 C 0.012736 12 C 0.002747 13 C -0.003429 Electronic spatial extent (au): = 973.1578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2861 Y= 0.0618 Z= -0.0131 Tot= 0.2930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8937 YY= -36.7720 ZZ= -42.1572 XY= -0.1688 XZ= 0.8422 YZ= 0.8848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3806 YY= 2.5023 ZZ= -2.8829 XY= -0.1688 XZ= 0.8422 YZ= 0.8848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6931 YYY= 0.2387 ZZZ= 0.0281 XYY= -1.0919 XXY= 0.0286 XXZ= 0.3278 XZZ= -0.2757 YZZ= 0.3221 YYZ= 0.0564 XYZ= -0.1922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1107.4848 YYYY= -105.3414 ZZZZ= -63.2586 XXXY= -12.3111 XXXZ= 19.4017 YYYX= 0.7118 YYYZ= 3.6855 ZZZX= 0.0277 ZZZY= -0.9609 XXYY= -198.4953 XXZZ= -238.1957 YYZZ= -28.9025 XXYZ= 6.1279 YYXZ= 1.2932 ZZXY= 1.4282 N-N= 2.098847805069D+02 E-N=-9.576676915746D+02 KE= 2.311082452208D+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 0.028308039 0.006528905 0.002680502 2 6 -0.027301600 -0.055966666 0.021269381 3 1 0.027100041 0.020206370 -0.004836205 4 1 0.000849904 0.006230171 -0.002645476 5 1 -0.000376019 0.001392597 -0.000954180 6 6 -0.009493019 0.035552367 -0.008307735 7 1 -0.013546341 -0.001376406 -0.001694767 8 1 0.000027201 -0.006683423 -0.008722526 9 6 -0.030276463 -0.010142341 -0.012387644 10 1 0.008471558 -0.004007586 0.002133216 11 1 0.000788052 0.007823489 0.007599275 12 6 0.035784085 -0.035654170 0.031023117 13 6 -0.021684547 0.040603880 -0.029240757 14 1 -0.001900532 0.004170881 -0.001494183 15 1 0.002189569 -0.003927185 0.003417268 16 1 0.001060073 -0.004750884 0.002160715 ------------------------------------------------------------------- Cartesian Forces: Max 0.055966666 RMS 0.018306108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059510139 RMS 0.013615177 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01378 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-4.07331537D-02 EMin= 2.36824050D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.09956336 RMS(Int)= 0.00551620 Iteration 2 RMS(Cart)= 0.00770651 RMS(Int)= 0.00010510 Iteration 3 RMS(Cart)= 0.00003402 RMS(Int)= 0.00010189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.05380 0.00000 -0.07224 -0.07224 2.48872 R2 2.02201 0.01012 0.00000 0.01908 0.01908 2.04109 R3 2.91018 0.00045 0.00000 0.00107 0.00107 2.91125 R4 2.02201 0.00323 0.00000 0.00608 0.00608 2.02809 R5 2.02201 0.00029 0.00000 0.00054 0.00054 2.02255 R6 2.02201 0.01185 0.00000 0.02234 0.02234 2.04435 R7 2.02201 0.01095 0.00000 0.02065 0.02065 2.04265 R8 2.91018 0.00422 0.00000 0.01009 0.01009 2.92027 R9 2.02201 0.00924 0.00000 0.01743 0.01743 2.03943 R10 2.02201 0.01084 0.00000 0.02044 0.02044 2.04244 R11 2.91018 -0.00953 0.00000 -0.02278 -0.02278 2.88740 R12 2.56096 -0.04317 0.00000 -0.05796 -0.05796 2.50299 R13 2.02201 0.00263 0.00000 0.00496 0.00496 2.02696 R14 2.02201 0.00201 0.00000 0.00378 0.00378 2.02579 R15 2.02201 0.00212 0.00000 0.00400 0.00400 2.02601 A1 2.09440 -0.00623 0.00000 -0.04795 -0.04796 2.04643 A2 2.49627 -0.05328 0.00000 -0.15914 -0.15916 2.33711 A3 1.69252 0.05951 0.00000 0.20709 0.20708 1.89960 A4 2.09440 0.00694 0.00000 0.02694 0.02694 2.12133 A5 2.09440 -0.00175 0.00000 -0.00679 -0.00679 2.08761 A6 2.09440 -0.00519 0.00000 -0.02015 -0.02015 2.07424 A7 1.91063 0.00280 0.00000 0.02261 0.02260 1.93323 A8 1.91063 -0.00316 0.00000 -0.01367 -0.01360 1.89703 A9 1.91063 0.00465 0.00000 0.01761 0.01752 1.92815 A10 1.91063 -0.00123 0.00000 -0.01574 -0.01574 1.89489 A11 1.91063 -0.00317 0.00000 -0.00970 -0.01003 1.90060 A12 1.91063 0.00011 0.00000 -0.00111 -0.00110 1.90953 A13 1.91063 -0.00101 0.00000 0.00027 0.00031 1.91094 A14 1.91063 -0.00275 0.00000 -0.00682 -0.00689 1.90374 A15 1.91063 0.00905 0.00000 0.02981 0.02977 1.94040 A16 1.91063 0.00032 0.00000 -0.00818 -0.00826 1.90238 A17 1.91063 -0.00381 0.00000 -0.01297 -0.01307 1.89756 A18 1.91063 -0.00180 0.00000 -0.00211 -0.00217 1.90846 A19 2.09440 0.01470 0.00000 0.04391 0.04390 2.13830 A20 2.09440 -0.01128 0.00000 -0.03718 -0.03718 2.05721 A21 2.09440 -0.00342 0.00000 -0.00673 -0.00673 2.08767 A22 2.09440 0.00381 0.00000 0.01478 0.01478 2.10918 A23 2.09440 0.00300 0.00000 0.01163 0.01163 2.10603 A24 2.09440 -0.00681 0.00000 -0.02642 -0.02642 2.06798 D1 -3.14159 -0.00014 0.00000 -0.00277 -0.00253 3.13906 D2 0.00000 -0.00033 0.00000 -0.00498 -0.00474 -0.00474 D3 0.00000 0.00067 0.00000 0.00889 0.00865 0.00865 D4 -3.14159 0.00048 0.00000 0.00668 0.00644 -3.13515 D5 -0.52360 0.00163 0.00000 0.02519 0.02520 -0.49840 D6 1.57080 -0.00010 0.00000 0.01138 0.01120 1.58200 D7 -2.61799 0.00095 0.00000 0.01243 0.01210 -2.60589 D8 2.61799 0.00234 0.00000 0.03536 0.03570 2.65370 D9 -1.57080 0.00062 0.00000 0.02155 0.02171 -1.54909 D10 0.52360 0.00167 0.00000 0.02260 0.02261 0.54621 D11 -1.04720 0.00242 0.00000 0.01737 0.01737 -1.02983 D12 1.04720 0.00051 0.00000 0.00334 0.00330 1.05050 D13 3.14159 0.00216 0.00000 0.01484 0.01477 -3.12682 D14 3.14159 -0.00192 0.00000 -0.01517 -0.01508 3.12651 D15 -1.04720 -0.00383 0.00000 -0.02920 -0.02914 -1.07634 D16 1.04720 -0.00217 0.00000 -0.01770 -0.01768 1.02952 D17 1.04720 0.00146 0.00000 0.01073 0.01074 1.05794 D18 3.14159 -0.00045 0.00000 -0.00330 -0.00332 3.13827 D19 -1.04720 0.00121 0.00000 0.00820 0.00814 -1.03906 D20 2.61799 -0.00034 0.00000 -0.01127 -0.01135 2.60664 D21 -0.52360 -0.00060 0.00000 -0.01509 -0.01515 -0.53874 D22 0.52360 -0.00231 0.00000 -0.02191 -0.02186 0.50174 D23 -2.61799 -0.00257 0.00000 -0.02573 -0.02565 -2.64365 D24 -1.57080 0.00074 0.00000 -0.00266 -0.00267 -1.57347 D25 1.57080 0.00048 0.00000 -0.00648 -0.00647 1.56433 D26 3.14159 -0.00060 0.00000 -0.00738 -0.00740 3.13419 D27 0.00000 -0.00064 0.00000 -0.00779 -0.00781 -0.00781 D28 0.00000 -0.00034 0.00000 -0.00356 -0.00354 -0.00354 D29 3.14159 -0.00038 0.00000 -0.00397 -0.00395 3.13765 Item Value Threshold Converged? Maximum Force 0.059510 0.000450 NO RMS Force 0.013615 0.000300 NO Maximum Displacement 0.395989 0.001800 NO RMS Displacement 0.100880 0.001200 NO Predicted change in Energy=-2.134603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167137 2.245123 -1.268356 2 6 0 0.141925 3.410064 -1.882112 3 1 0 1.105588 1.936284 -0.831846 4 1 0 -0.753136 3.783123 -2.341997 5 1 0 1.030926 4.004491 -1.925138 6 6 0 -0.883047 1.145852 -1.019243 7 1 0 -1.878298 1.568061 -0.979785 8 1 0 -0.842061 0.436601 -1.833910 9 6 0 -0.595977 0.415763 0.312159 10 1 0 0.389668 -0.022424 0.277261 11 1 0 -0.634960 1.130129 1.122294 12 6 0 -1.616787 -0.692649 0.565112 13 6 0 -1.318449 -1.796183 1.234124 14 1 0 -2.609848 -0.556399 0.183294 15 1 0 -2.057796 -2.554068 1.401936 16 1 0 -0.330317 -1.951414 1.620040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316974 0.000000 3 H 1.080098 2.050301 0.000000 4 H 2.089270 1.073220 3.024272 0.000000 5 H 2.067092 1.070288 2.340586 1.845441 0.000000 6 C 1.540565 2.630926 2.148155 2.953262 3.557493 7 H 2.173819 2.878971 3.010157 2.833392 3.910686 8 H 2.146877 3.132417 2.654527 3.386040 4.030663 9 C 2.535139 3.784860 2.552657 4.290496 4.531146 10 H 2.753220 4.062788 2.362032 4.759065 4.634417 11 H 2.757132 3.850729 2.738258 4.365049 4.508212 12 C 3.895445 5.090602 4.034118 5.406450 5.939264 13 C 4.980112 6.240883 4.906678 6.651080 7.010586 14 H 4.203268 5.250809 4.587858 5.353123 6.205033 15 H 5.925624 7.155042 5.929590 7.475236 7.976486 16 H 5.118712 6.421334 4.815367 6.982938 7.063574 6 7 8 9 10 6 C 0.000000 7 H 1.081824 0.000000 8 H 1.080925 1.755996 0.000000 9 C 1.545338 2.154358 2.160232 0.000000 10 H 2.159999 3.041953 2.486947 1.079222 0.000000 11 H 2.155917 2.481212 3.043520 1.080814 1.758499 12 C 2.535476 2.750619 2.762375 1.527944 2.134929 13 C 3.731327 4.066074 3.824278 2.502936 2.641868 14 H 2.706583 2.530069 2.860111 2.239951 3.048123 15 H 4.575101 4.764112 4.570866 3.484885 3.696511 16 H 4.106626 4.641340 4.230161 2.717472 2.458137 11 12 13 14 15 11 H 0.000000 12 C 2.144051 0.000000 13 C 3.007152 1.324526 0.000000 14 H 2.761572 1.072623 2.075818 0.000000 15 H 3.959289 2.087976 1.072001 2.404273 0.000000 16 H 3.136314 2.086233 1.072116 3.034233 1.842538 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 1.896519 -0.301663 -0.135561 2 6 0 3.150870 0.028643 0.092304 3 1 0 1.684827 -1.345362 -0.315814 4 1 0 3.438886 1.045796 0.277362 5 1 0 3.905284 -0.730540 0.096378 6 6 0 0.580914 0.495116 -0.223139 7 1 0 0.627971 1.382280 0.394168 8 1 0 0.426782 0.797608 -1.249365 9 6 0 -0.609556 -0.374447 0.240230 10 1 0 -0.674634 -1.255515 -0.379611 11 1 0 -0.448395 -0.676569 1.265368 12 6 0 -1.926378 0.394033 0.140053 13 6 0 -3.082540 -0.203579 -0.105955 14 1 0 -1.898409 1.457127 0.279934 15 1 0 -3.991843 0.361212 -0.163951 16 1 0 -3.129442 -1.264655 -0.252065 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5315045 1.2757944 1.2314767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7013745957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.015470 0.000930 -0.000299 Ang= 1.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4721912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683808275 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011835318 -0.017058408 0.012182768 2 6 -0.013979743 -0.011223014 0.002805927 3 1 0.002943620 0.003763392 -0.002374266 4 1 0.000870080 0.003678530 -0.001187993 5 1 -0.000701315 0.003403031 -0.002426716 6 6 0.003983529 0.020794687 -0.004175954 7 1 -0.002249650 0.000880674 -0.002724587 8 1 -0.000567930 -0.002772619 -0.002074654 9 6 -0.013781269 -0.005481121 -0.006180298 10 1 0.003693646 0.000386616 0.001852546 11 1 0.001030621 0.002701509 0.002067870 12 6 0.013019538 -0.007843232 0.008274023 13 6 -0.006521795 0.011551852 -0.009043981 14 1 -0.001672952 0.003028702 -0.000645372 15 1 0.001695845 -0.002196749 0.002090968 16 1 0.000402455 -0.003613850 0.001559721 ------------------------------------------------------------------- Cartesian Forces: Max 0.020794687 RMS 0.006993404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027121340 RMS 0.004976253 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.09D-02 DEPred=-2.13D-02 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3453D-01 Trust test= 9.78D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01234 0.01290 Eigenvalues --- 0.02680 0.02681 0.02681 0.02682 0.04162 Eigenvalues --- 0.04231 0.05345 0.05406 0.08822 0.08953 Eigenvalues --- 0.12505 0.12581 0.14888 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17891 0.18458 0.21969 Eigenvalues --- 0.22000 0.22075 0.28417 0.28519 0.29628 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37638 Eigenvalues --- 0.53754 0.60911 RFO step: Lambda=-6.50452743D-03 EMin= 2.36675009D-03 Quartic linear search produced a step of 0.48815. Iteration 1 RMS(Cart)= 0.12063615 RMS(Int)= 0.00655705 Iteration 2 RMS(Cart)= 0.01026681 RMS(Int)= 0.00009182 Iteration 3 RMS(Cart)= 0.00004719 RMS(Int)= 0.00008692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48872 -0.00302 -0.03526 0.02733 -0.00793 2.48079 R2 2.04109 0.00052 0.00932 -0.00763 0.00168 2.04277 R3 2.91125 -0.01324 0.00052 -0.06760 -0.06707 2.84417 R4 2.02809 0.00106 0.00297 0.00106 0.00403 2.03212 R5 2.02255 0.00141 0.00027 0.00520 0.00547 2.02802 R6 2.04435 0.00231 0.01091 -0.00229 0.00861 2.05296 R7 2.04265 0.00336 0.01008 0.00265 0.01273 2.05538 R8 2.92027 0.00028 0.00492 -0.00386 0.00106 2.92133 R9 2.03943 0.00316 0.00851 0.00348 0.01199 2.05142 R10 2.04244 0.00330 0.00998 0.00251 0.01249 2.05493 R11 2.88740 -0.00493 -0.01112 -0.01308 -0.02420 2.86319 R12 2.50299 -0.00850 -0.02830 0.00548 -0.02282 2.48017 R13 2.02696 0.00216 0.00242 0.00593 0.00835 2.03531 R14 2.02579 0.00071 0.00185 0.00086 0.00270 2.02849 R15 2.02601 0.00146 0.00195 0.00365 0.00560 2.03161 A1 2.04643 0.00827 -0.02341 0.07114 0.04772 2.09415 A2 2.33711 -0.02712 -0.07769 -0.09104 -0.16874 2.16837 A3 1.89960 0.01885 0.10108 0.01993 0.12100 2.02060 A4 2.12133 0.00245 0.01315 0.00641 0.01956 2.14089 A5 2.08761 0.00280 -0.00331 0.02871 0.02539 2.11300 A6 2.07424 -0.00525 -0.00984 -0.03511 -0.04495 2.02929 A7 1.93323 -0.00135 0.01103 -0.02704 -0.01614 1.91709 A8 1.89703 0.00005 -0.00664 0.01250 0.00585 1.90288 A9 1.92815 0.00184 0.00855 0.00627 0.01472 1.94287 A10 1.89489 -0.00062 -0.00768 -0.00770 -0.01539 1.87951 A11 1.90060 0.00088 -0.00490 0.01930 0.01430 1.91490 A12 1.90953 -0.00086 -0.00054 -0.00355 -0.00413 1.90541 A13 1.91094 -0.00068 0.00015 -0.00298 -0.00309 1.90785 A14 1.90374 -0.00085 -0.00336 -0.00470 -0.00820 1.89554 A15 1.94040 0.00266 0.01453 0.00729 0.02167 1.96208 A16 1.90238 -0.00069 -0.00403 -0.01999 -0.02413 1.87824 A17 1.89756 -0.00014 -0.00638 0.01671 0.01018 1.90774 A18 1.90846 -0.00036 -0.00106 0.00310 0.00205 1.91051 A19 2.13830 0.00694 0.02143 0.02156 0.04297 2.18127 A20 2.05721 -0.00599 -0.01815 -0.02450 -0.04267 2.01455 A21 2.08767 -0.00095 -0.00328 0.00290 -0.00041 2.08726 A22 2.10918 0.00210 0.00722 0.01020 0.01742 2.12659 A23 2.10603 0.00266 0.00568 0.01696 0.02264 2.12867 A24 2.06798 -0.00475 -0.01290 -0.02716 -0.04006 2.02792 D1 3.13906 0.00026 -0.00124 0.01361 0.01256 -3.13156 D2 -0.00474 0.00026 -0.00232 0.01580 0.01367 0.00893 D3 0.00865 0.00042 0.00422 0.01053 0.01457 0.02322 D4 -3.13515 0.00042 0.00314 0.01272 0.01567 -3.11948 D5 -0.49840 0.00176 0.01230 0.09935 0.11153 -0.38687 D6 1.58200 0.00023 0.00547 0.08149 0.08681 1.66881 D7 -2.60589 0.00032 0.00591 0.08878 0.09456 -2.51133 D8 2.65370 0.00193 0.01743 0.09614 0.11371 2.76741 D9 -1.54909 0.00040 0.01060 0.07829 0.08899 -1.46010 D10 0.54621 0.00050 0.01104 0.08558 0.09674 0.64295 D11 -1.02983 0.00073 0.00848 0.00785 0.01634 -1.01349 D12 1.05050 -0.00102 0.00161 -0.02103 -0.01933 1.03117 D13 -3.12682 -0.00034 0.00721 -0.01565 -0.00844 -3.13527 D14 3.12651 0.00067 -0.00736 0.02487 0.01746 -3.13922 D15 -1.07634 -0.00108 -0.01423 -0.00402 -0.01822 -1.09456 D16 1.02952 -0.00040 -0.00863 0.00137 -0.00733 1.02219 D17 1.05794 0.00140 0.00524 0.02491 0.03013 1.08807 D18 3.13827 -0.00035 -0.00162 -0.00397 -0.00554 3.13273 D19 -1.03906 0.00033 0.00397 0.00141 0.00535 -1.03371 D20 2.60664 -0.00058 -0.00554 -0.08753 -0.09311 2.51354 D21 -0.53874 -0.00078 -0.00739 -0.09768 -0.10500 -0.64374 D22 0.50174 -0.00131 -0.01067 -0.09925 -0.11005 0.39170 D23 -2.64365 -0.00150 -0.01252 -0.10940 -0.12194 -2.76558 D24 -1.57347 -0.00018 -0.00130 -0.08671 -0.08802 -1.66149 D25 1.56433 -0.00038 -0.00316 -0.09687 -0.09991 1.46442 D26 3.13419 -0.00042 -0.00361 -0.01349 -0.01718 3.11701 D27 -0.00781 -0.00044 -0.00381 -0.01419 -0.01809 -0.02590 D28 -0.00354 -0.00021 -0.00173 -0.00311 -0.00475 -0.00830 D29 3.13765 -0.00023 -0.00193 -0.00381 -0.00566 3.13199 Item Value Threshold Converged? Maximum Force 0.027121 0.000450 NO RMS Force 0.004976 0.000300 NO Maximum Displacement 0.366634 0.001800 NO RMS Displacement 0.123718 0.001200 NO Predicted change in Energy=-5.956223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271173 2.200662 -1.246551 2 6 0 0.046753 3.346403 -1.846799 3 1 0 1.262964 1.963960 -0.887580 4 1 0 -0.924050 3.629708 -2.212399 5 1 0 0.836911 4.056830 -1.997340 6 6 0 -0.775626 1.142700 -1.022570 7 1 0 -1.765067 1.590031 -1.056129 8 1 0 -0.716743 0.410227 -1.824457 9 6 0 -0.571850 0.428593 0.333282 10 1 0 0.419146 -0.013708 0.360713 11 1 0 -0.623407 1.169995 1.127103 12 6 0 -1.608207 -0.648666 0.580489 13 6 0 -1.378474 -1.787949 1.190233 14 1 0 -2.601222 -0.424403 0.228863 15 1 0 -2.157114 -2.507498 1.358227 16 1 0 -0.400618 -2.054529 1.548745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312777 0.000000 3 H 1.080990 2.076155 0.000000 4 H 2.098474 1.075352 3.051703 0.000000 5 H 2.080650 1.073182 2.406905 1.824738 0.000000 6 C 1.505071 2.492382 2.201940 2.760965 3.470246 7 H 2.134339 2.644370 3.055684 2.490894 3.706922 8 H 2.124996 3.033900 2.685342 3.249389 3.967548 9 C 2.519283 3.694460 2.685963 4.105078 4.536574 10 H 2.740187 4.037590 2.486249 4.658278 4.722734 11 H 2.738025 3.745659 2.871885 4.158467 4.497610 12 C 3.871539 4.958951 4.150261 5.154879 5.896228 13 C 4.956639 6.133221 5.036996 6.413689 7.016409 14 H 4.161546 5.053624 4.677890 5.020805 6.071095 15 H 5.903238 7.028327 6.060901 7.206602 7.957036 16 H 5.135331 6.395305 4.985121 6.835988 7.173207 6 7 8 9 10 6 C 0.000000 7 H 1.086382 0.000000 8 H 1.087661 1.755349 0.000000 9 C 1.545900 2.168679 2.162676 0.000000 10 H 2.162922 3.057811 2.498986 1.085567 0.000000 11 H 2.155228 2.499264 3.049207 1.087422 1.753688 12 C 2.544009 2.777569 2.774839 1.515136 2.135799 13 C 3.721374 4.075088 3.789225 2.509595 2.658472 14 H 2.711954 2.531463 2.909294 2.203828 3.051013 15 H 4.571723 4.772060 4.551623 3.490589 3.721712 16 H 4.120020 4.682938 4.189683 2.769940 2.499677 11 12 13 14 15 11 H 0.000000 12 C 2.139193 0.000000 13 C 3.053447 1.312452 0.000000 14 H 2.694567 1.077039 2.068478 0.000000 15 H 3.991194 2.088404 1.073431 2.410805 0.000000 16 H 3.259596 2.090991 1.075081 3.040075 1.823940 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 1.884678 -0.393938 -0.151941 2 6 0 3.057564 0.130714 0.117250 3 1 0 1.792209 -1.459839 -0.306349 4 1 0 3.197298 1.183300 0.287312 5 1 0 3.936823 -0.481407 0.179957 6 6 0 0.612330 0.399169 -0.283660 7 1 0 0.712182 1.345997 0.239570 8 1 0 0.438763 0.619079 -1.334622 9 6 0 -0.597602 -0.382051 0.278094 10 1 0 -0.689814 -1.327485 -0.247363 11 1 0 -0.410599 -0.604787 1.325904 12 6 0 -1.894452 0.390851 0.149881 13 6 0 -3.065377 -0.142040 -0.109910 14 1 0 -1.816176 1.454062 0.303073 15 1 0 -3.957625 0.451911 -0.167960 16 1 0 -3.185901 -1.197069 -0.277802 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0173219 1.3089068 1.2665281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1361748895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 0.031064 0.000271 -0.000093 Ang= 3.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689530794 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0017 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 0.001738303 -0.000820646 0.000618607 2 6 0.002934852 0.005850638 -0.000737538 3 1 -0.002406267 0.000735891 -0.002539606 4 1 0.000356784 -0.001093835 0.000581303 5 1 -0.000435642 0.001163159 -0.000556156 6 6 -0.000335129 -0.003361767 0.001098895 7 1 0.000862565 -0.000947505 -0.000528183 8 1 -0.000480271 -0.001087807 0.001544351 9 6 -0.001764001 -0.002730815 0.000395697 10 1 0.000007893 0.000875548 0.000807795 11 1 -0.000434054 -0.000025316 -0.000621079 12 6 -0.001027579 0.005745071 -0.002376096 13 6 0.001519151 -0.004726590 0.001276974 14 1 -0.000398161 0.000321164 0.001191696 15 1 0.000020380 -0.000001390 -0.000196878 16 1 -0.000158823 0.000104200 0.000040218 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850638 RMS 0.001840325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006015452 RMS 0.001520138 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.72D-03 DEPred=-5.96D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 8.4853D-01 1.3093D+00 Trust test= 9.61D-01 RLast= 4.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00237 0.00237 0.01261 0.01262 Eigenvalues --- 0.02681 0.02681 0.02682 0.02687 0.03976 Eigenvalues --- 0.04102 0.05258 0.05347 0.09043 0.09157 Eigenvalues --- 0.12505 0.12735 0.14670 0.15999 0.16000 Eigenvalues --- 0.16000 0.16146 0.18323 0.19295 0.21998 Eigenvalues --- 0.22047 0.22601 0.28393 0.28527 0.31289 Eigenvalues --- 0.37044 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.37769 Eigenvalues --- 0.53928 0.61783 RFO step: Lambda=-2.25491378D-03 EMin= 2.23046980D-03 Quartic linear search produced a step of -0.02398. Iteration 1 RMS(Cart)= 0.09749092 RMS(Int)= 0.00345143 Iteration 2 RMS(Cart)= 0.00498645 RMS(Int)= 0.00003269 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00003215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48079 0.00500 0.00019 0.00885 0.00904 2.48983 R2 2.04277 -0.00321 -0.00004 -0.00806 -0.00810 2.03467 R3 2.84417 0.00602 0.00161 0.01413 0.01574 2.85991 R4 2.03212 -0.00081 -0.00010 -0.00175 -0.00185 2.03027 R5 2.02802 0.00053 -0.00013 0.00174 0.00161 2.02963 R6 2.05296 -0.00116 -0.00021 -0.00243 -0.00264 2.05033 R7 2.05538 -0.00043 -0.00031 -0.00027 -0.00058 2.05480 R8 2.92133 0.00036 -0.00003 0.00117 0.00115 2.92247 R9 2.05142 -0.00033 -0.00029 -0.00004 -0.00033 2.05109 R10 2.05493 -0.00045 -0.00030 -0.00034 -0.00064 2.05429 R11 2.86319 -0.00101 0.00058 -0.00500 -0.00442 2.85878 R12 2.48017 0.00478 0.00055 0.00710 0.00765 2.48782 R13 2.03531 0.00004 -0.00020 0.00073 0.00053 2.03584 R14 2.02849 -0.00004 -0.00006 0.00007 0.00000 2.02849 R15 2.03161 -0.00016 -0.00013 0.00002 -0.00012 2.03149 A1 2.09415 -0.00238 -0.00114 -0.00733 -0.00847 2.08568 A2 2.16837 0.00336 0.00405 0.00166 0.00571 2.17408 A3 2.02060 -0.00098 -0.00290 0.00566 0.00276 2.02336 A4 2.14089 -0.00221 -0.00047 -0.01121 -0.01168 2.12921 A5 2.11300 0.00237 -0.00061 0.01571 0.01510 2.12810 A6 2.02929 -0.00017 0.00108 -0.00450 -0.00342 2.02587 A7 1.91709 -0.00100 0.00039 -0.00430 -0.00385 1.91324 A8 1.90288 0.00019 -0.00014 0.01059 0.01047 1.91334 A9 1.94287 0.00338 -0.00035 0.01754 0.01717 1.96004 A10 1.87951 0.00037 0.00037 -0.00698 -0.00669 1.87281 A11 1.91490 -0.00123 -0.00034 -0.00774 -0.00812 1.90678 A12 1.90541 -0.00182 0.00010 -0.00984 -0.00990 1.89550 A13 1.90785 -0.00014 0.00007 -0.00076 -0.00069 1.90716 A14 1.89554 0.00033 0.00020 -0.00012 0.00008 1.89562 A15 1.96208 -0.00055 -0.00052 -0.00027 -0.00079 1.96129 A16 1.87824 -0.00023 0.00058 -0.00462 -0.00404 1.87420 A17 1.90774 0.00067 -0.00024 0.00704 0.00680 1.91454 A18 1.91051 -0.00007 -0.00005 -0.00155 -0.00160 1.90892 A19 2.18127 -0.00052 -0.00103 0.00099 -0.00004 2.18123 A20 2.01455 0.00051 0.00102 -0.00068 0.00033 2.01488 A21 2.08726 0.00001 0.00001 -0.00024 -0.00023 2.08703 A22 2.12659 -0.00009 -0.00042 0.00084 0.00043 2.12702 A23 2.12867 0.00002 -0.00054 0.00192 0.00137 2.13004 A24 2.02792 0.00006 0.00096 -0.00276 -0.00180 2.02612 D1 -3.13156 -0.00001 -0.00030 0.00056 0.00026 -3.13131 D2 0.00893 -0.00007 -0.00033 -0.00136 -0.00169 0.00724 D3 0.02322 -0.00003 -0.00035 0.00084 0.00050 0.02371 D4 -3.11948 -0.00009 -0.00038 -0.00107 -0.00145 -3.12092 D5 -0.38687 0.00086 -0.00267 0.19080 0.18814 -0.19873 D6 1.66881 0.00084 -0.00208 0.18609 0.18394 1.85275 D7 -2.51133 0.00084 -0.00227 0.19184 0.18963 -2.32170 D8 2.76741 0.00084 -0.00273 0.19116 0.18845 2.95586 D9 -1.46010 0.00083 -0.00213 0.18645 0.18425 -1.27585 D10 0.64295 0.00082 -0.00232 0.19220 0.18994 0.83289 D11 -1.01349 -0.00018 -0.00039 -0.00384 -0.00422 -1.01770 D12 1.03117 -0.00035 0.00046 -0.00987 -0.00939 1.02178 D13 -3.13527 -0.00056 0.00020 -0.01206 -0.01185 3.13607 D14 -3.13922 -0.00032 -0.00042 -0.00477 -0.00514 3.13883 D15 -1.09456 -0.00049 0.00044 -0.01080 -0.01032 -1.10488 D16 1.02219 -0.00070 0.00018 -0.01300 -0.01278 1.00941 D17 1.08807 0.00101 -0.00072 0.01398 0.01320 1.10128 D18 3.13273 0.00084 0.00013 0.00795 0.00803 3.14076 D19 -1.03371 0.00063 -0.00013 0.00575 0.00557 -1.02814 D20 2.51354 -0.00087 0.00223 -0.17816 -0.17593 2.33761 D21 -0.64374 -0.00076 0.00252 -0.17276 -0.17025 -0.81399 D22 0.39170 -0.00079 0.00264 -0.18194 -0.17931 0.21239 D23 -2.76558 -0.00068 0.00292 -0.17654 -0.17362 -2.93920 D24 -1.66149 -0.00087 0.00211 -0.17956 -0.17744 -1.83893 D25 1.46442 -0.00076 0.00240 -0.17416 -0.17176 1.29266 D26 3.11701 0.00021 0.00041 0.00650 0.00692 3.12392 D27 -0.02590 0.00016 0.00043 0.00460 0.00504 -0.02086 D28 -0.00830 0.00009 0.00011 0.00090 0.00101 -0.00729 D29 3.13199 0.00004 0.00014 -0.00100 -0.00087 3.13112 Item Value Threshold Converged? Maximum Force 0.006015 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.279311 0.001800 NO RMS Displacement 0.097554 0.001200 NO Predicted change in Energy=-1.546004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301210 2.169466 -1.294111 2 6 0 0.034939 3.353134 -1.807920 3 1 0 1.316134 1.919910 -1.035385 4 1 0 -0.964053 3.647497 -2.071819 5 1 0 0.804052 4.081607 -1.984966 6 6 0 -0.729985 1.090419 -1.043754 7 1 0 -1.726137 1.504805 -1.158464 8 1 0 -0.620518 0.301749 -1.784265 9 6 0 -0.596406 0.466484 0.364984 10 1 0 0.399105 0.049339 0.479109 11 1 0 -0.704982 1.255015 1.105380 12 6 0 -1.631337 -0.607087 0.619786 13 6 0 -1.380952 -1.786269 1.148941 14 1 0 -2.640922 -0.351492 0.344064 15 1 0 -2.158068 -2.506144 1.322503 16 1 0 -0.387512 -2.086079 1.429748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317561 0.000000 3 H 1.076702 2.071810 0.000000 4 H 2.095303 1.074374 3.042697 0.000000 5 H 2.094376 1.074036 2.415960 1.822688 0.000000 6 C 1.513402 2.507775 2.207878 2.765928 3.490896 7 H 2.137829 2.634294 3.072926 2.450739 3.704709 8 H 2.139673 3.121079 2.632468 3.375609 4.044379 9 C 2.541350 3.667813 2.780519 4.023931 4.533504 10 H 2.765652 4.034622 2.575591 4.616511 4.742871 11 H 2.757935 3.665639 3.018256 3.985686 4.451634 12 C 3.886771 4.934935 4.220532 5.078533 5.890645 13 C 4.944291 6.096001 5.077530 6.330317 7.001970 14 H 4.206541 5.051289 4.766596 4.963899 6.078206 15 H 5.895427 6.995711 6.100793 7.128422 7.944304 16 H 5.099355 6.343973 5.002724 6.742943 7.149856 6 7 8 9 10 6 C 0.000000 7 H 1.084986 0.000000 8 H 1.087355 1.749676 0.000000 9 C 1.546506 2.162244 2.155688 0.000000 10 H 2.162822 3.052323 2.495236 1.085392 0.000000 11 H 2.155573 2.496026 3.043994 1.087086 1.750679 12 C 2.541914 2.762471 2.761738 1.512799 2.138546 13 C 3.675187 4.034159 3.679915 2.510975 2.643243 14 H 2.767097 2.557393 3.006417 2.202173 3.069310 15 H 4.535842 4.735977 4.460979 3.491726 3.712270 16 H 4.040500 4.624415 4.010723 2.773615 2.466271 11 12 13 14 15 11 H 0.000000 12 C 2.135734 0.000000 13 C 3.115805 1.316498 0.000000 14 H 2.628370 1.077318 2.072181 0.000000 15 H 4.037935 2.092290 1.073431 2.415164 0.000000 16 H 3.371781 2.095366 1.075018 3.043906 1.822862 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 1.893952 -0.406539 -0.179989 2 6 0 3.038095 0.160355 0.144874 3 1 0 1.855600 -1.470903 -0.337935 4 1 0 3.120118 1.217053 0.320772 5 1 0 3.943278 -0.407718 0.252067 6 6 0 0.590564 0.338315 -0.371710 7 1 0 0.695743 1.355746 -0.009819 8 1 0 0.354686 0.394812 -1.431667 9 6 0 -0.588482 -0.343951 0.360442 10 1 0 -0.695796 -1.360916 -0.003344 11 1 0 -0.352401 -0.401256 1.420035 12 6 0 -1.890746 0.403523 0.176176 13 6 0 -3.043601 -0.153285 -0.130511 14 1 0 -1.837359 1.469462 0.322929 15 1 0 -3.942363 0.424474 -0.233827 16 1 0 -3.140195 -1.211259 -0.294902 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9915936 1.3145722 1.2812279 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9676706165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 0.041315 -0.000687 -0.002020 Ang= 4.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722210. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691251875 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001828228 0.000815984 -0.001136304 2 6 0.000687205 -0.000402432 0.001658055 3 1 0.000058930 -0.000925808 -0.000627503 4 1 -0.000244781 -0.000434535 -0.000235866 5 1 -0.000060326 -0.000525399 0.000450323 6 6 -0.000615209 -0.000091667 -0.001077186 7 1 0.000033980 0.000233562 -0.000690939 8 1 0.000831078 0.000132526 0.000564620 9 6 0.001321626 -0.000445698 0.001774717 10 1 -0.000232930 -0.000008993 0.000751534 11 1 -0.000484576 0.000226823 -0.000561036 12 6 0.000387277 0.000681107 -0.000555860 13 6 0.000525006 -0.000313393 -0.001123315 14 1 -0.000033358 0.000283779 0.001011533 15 1 -0.000203435 0.000214818 -0.000222295 16 1 -0.000142259 0.000559328 0.000019523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828228 RMS 0.000711224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031360 RMS 0.000643817 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 Update second derivatives using D2CorX and points 3 4 DE= -1.72D-03 DEPred=-1.55D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 1.4270D+00 1.8891D+00 Trust test= 1.11D+00 RLast= 6.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00237 0.00239 0.01258 0.01261 Eigenvalues --- 0.02681 0.02681 0.02682 0.02692 0.03969 Eigenvalues --- 0.04028 0.05329 0.05468 0.09154 0.09267 Eigenvalues --- 0.12661 0.12773 0.14834 0.15985 0.16000 Eigenvalues --- 0.16000 0.16090 0.18295 0.19020 0.21845 Eigenvalues --- 0.22002 0.23493 0.28252 0.28544 0.35541 Eigenvalues --- 0.37158 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37471 0.38726 Eigenvalues --- 0.53947 0.66357 RFO step: Lambda=-1.12904842D-03 EMin= 1.26587643D-03 Quartic linear search produced a step of 0.83364. Iteration 1 RMS(Cart)= 0.10767985 RMS(Int)= 0.02982748 Iteration 2 RMS(Cart)= 0.03979687 RMS(Int)= 0.00056937 Iteration 3 RMS(Cart)= 0.00077258 RMS(Int)= 0.00003320 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48983 -0.00203 0.00754 -0.00942 -0.00188 2.48795 R2 2.03467 0.00012 -0.00675 0.00371 -0.00305 2.03162 R3 2.85991 -0.00201 0.01312 -0.01918 -0.00606 2.85386 R4 2.03027 0.00017 -0.00154 0.00153 -0.00001 2.03026 R5 2.02963 -0.00047 0.00134 -0.00248 -0.00113 2.02850 R6 2.05033 0.00013 -0.00220 0.00177 -0.00043 2.04990 R7 2.05480 -0.00040 -0.00048 -0.00114 -0.00163 2.05318 R8 2.92247 0.00061 0.00095 0.00290 0.00385 2.92633 R9 2.05109 -0.00013 -0.00028 -0.00014 -0.00041 2.05068 R10 2.05429 -0.00017 -0.00053 -0.00017 -0.00070 2.05359 R11 2.85878 -0.00152 -0.00368 -0.00720 -0.01088 2.84789 R12 2.48782 -0.00091 0.00637 -0.00609 0.00028 2.48810 R13 2.03584 -0.00016 0.00044 -0.00066 -0.00022 2.03561 R14 2.02849 -0.00003 0.00000 -0.00007 -0.00007 2.02842 R15 2.03149 -0.00028 -0.00010 -0.00099 -0.00109 2.03040 A1 2.08568 0.00026 -0.00706 0.00828 0.00114 2.08682 A2 2.17408 0.00077 0.00476 -0.00124 0.00344 2.17752 A3 2.02336 -0.00102 0.00230 -0.00678 -0.00455 2.01880 A4 2.12921 -0.00023 -0.00974 0.00299 -0.00675 2.12247 A5 2.12810 -0.00034 0.01259 -0.00871 0.00387 2.13196 A6 2.02587 0.00058 -0.00285 0.00574 0.00288 2.02875 A7 1.91324 0.00026 -0.00321 0.00235 -0.00081 1.91242 A8 1.91334 0.00014 0.00873 -0.00892 -0.00020 1.91315 A9 1.96004 -0.00143 0.01431 -0.01862 -0.00433 1.95572 A10 1.87281 -0.00004 -0.00558 0.00896 0.00332 1.87613 A11 1.90678 0.00067 -0.00677 0.01200 0.00520 1.91198 A12 1.89550 0.00046 -0.00825 0.00555 -0.00285 1.89265 A13 1.90716 0.00077 -0.00057 0.00691 0.00634 1.91350 A14 1.89562 0.00038 0.00007 0.00129 0.00134 1.89695 A15 1.96129 -0.00182 -0.00065 -0.01355 -0.01421 1.94708 A16 1.87420 -0.00020 -0.00337 0.00479 0.00140 1.87560 A17 1.91454 0.00034 0.00567 -0.00221 0.00348 1.91802 A18 1.90892 0.00060 -0.00133 0.00361 0.00225 1.91117 A19 2.18123 -0.00046 -0.00003 -0.00211 -0.00216 2.17907 A20 2.01488 0.00030 0.00028 0.00105 0.00131 2.01619 A21 2.08703 0.00016 -0.00019 0.00110 0.00089 2.08792 A22 2.12702 -0.00019 0.00036 -0.00150 -0.00115 2.12586 A23 2.13004 -0.00035 0.00115 -0.00333 -0.00219 2.12785 A24 2.02612 0.00054 -0.00150 0.00485 0.00334 2.02946 D1 -3.13131 -0.00019 0.00021 -0.00438 -0.00415 -3.13545 D2 0.00724 -0.00009 -0.00141 0.00196 0.00057 0.00781 D3 0.02371 -0.00040 0.00041 -0.02832 -0.02793 -0.00422 D4 -3.12092 -0.00030 -0.00121 -0.02198 -0.02321 3.13905 D5 -0.19873 0.00063 0.15684 0.11685 0.27370 0.07497 D6 1.85275 0.00082 0.15334 0.12387 0.27713 2.12988 D7 -2.32170 0.00056 0.15808 0.11244 0.27056 -2.05114 D8 2.95586 0.00042 0.15710 0.09358 0.25071 -3.07662 D9 -1.27585 0.00061 0.15360 0.10059 0.25414 -1.02171 D10 0.83289 0.00035 0.15834 0.08917 0.24757 1.08045 D11 -1.01770 -0.00012 -0.00352 0.00746 0.00394 -1.01376 D12 1.02178 0.00029 -0.00783 0.01776 0.00993 1.03170 D13 3.13607 0.00013 -0.00988 0.01448 0.00461 3.14068 D14 3.13883 0.00004 -0.00429 0.00849 0.00423 -3.14013 D15 -1.10488 0.00044 -0.00860 0.01878 0.01021 -1.09466 D16 1.00941 0.00028 -0.01065 0.01550 0.00490 1.01431 D17 1.10128 -0.00054 0.01101 -0.01197 -0.00101 1.10026 D18 3.14076 -0.00014 0.00669 -0.00168 0.00497 -3.13745 D19 -1.02814 -0.00029 0.00464 -0.00496 -0.00034 -1.02848 D20 2.33761 -0.00055 -0.14666 -0.13179 -0.27845 2.05915 D21 -0.81399 -0.00047 -0.14193 -0.12611 -0.26804 -1.08202 D22 0.21239 -0.00053 -0.14948 -0.12989 -0.27937 -0.06698 D23 -2.93920 -0.00045 -0.14474 -0.12421 -0.26895 3.07503 D24 -1.83893 -0.00084 -0.14793 -0.13653 -0.28445 -2.12339 D25 1.29266 -0.00076 -0.14319 -0.13085 -0.27404 1.01862 D26 3.12392 0.00012 0.00577 0.00525 0.01102 3.13494 D27 -0.02086 0.00026 0.00420 0.01365 0.01785 -0.00301 D28 -0.00729 0.00004 0.00084 -0.00064 0.00020 -0.00708 D29 3.13112 0.00017 -0.00072 0.00775 0.00703 3.13815 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.416959 0.001800 NO RMS Displacement 0.146243 0.001200 NO Predicted change in Energy=-1.424783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322189 2.099592 -1.354235 2 6 0 0.023784 3.323869 -1.735610 3 1 0 1.351997 1.822614 -1.217865 4 1 0 -0.994111 3.637438 -1.876424 5 1 0 0.778632 4.063273 -1.924691 6 6 0 -0.690006 1.015566 -1.069560 7 1 0 -1.685849 1.378532 -1.300327 8 1 0 -0.497708 0.159571 -1.710469 9 6 0 -0.638810 0.544900 0.404836 10 1 0 0.357335 0.182834 0.637658 11 1 0 -0.834880 1.397485 1.049510 12 6 0 -1.653718 -0.535445 0.676841 13 6 0 -1.363532 -1.760868 1.061145 14 1 0 -2.683181 -0.251002 0.536637 15 1 0 -2.127766 -2.491259 1.247280 16 1 0 -0.349810 -2.084747 1.209103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316567 0.000000 3 H 1.075089 2.070260 0.000000 4 H 2.090526 1.074366 3.038339 0.000000 5 H 2.095186 1.073437 2.418450 1.823810 0.000000 6 C 1.510195 2.506268 2.200703 2.760021 3.489507 7 H 2.134256 2.626147 3.071240 2.431675 3.697476 8 H 2.136074 3.207081 2.535701 3.517032 4.112642 9 C 2.536714 3.569763 2.868628 3.859297 4.451381 10 H 2.764567 3.950919 2.668557 4.481216 4.669147 11 H 2.758578 3.493587 3.178703 3.688337 4.307635 12 C 3.869483 4.850591 4.264350 4.936314 5.816572 13 C 4.855807 5.966660 5.040767 6.156905 6.886560 14 H 4.258279 5.026974 4.864239 4.878092 6.054358 15 H 5.817738 6.880589 6.065904 6.971630 7.840309 16 H 4.952875 6.169606 4.904467 6.532916 6.992296 6 7 8 9 10 6 C 0.000000 7 H 1.084758 0.000000 8 H 1.086494 1.750931 0.000000 9 C 1.548546 2.167675 2.154740 0.000000 10 H 2.169092 3.059425 2.499068 1.085174 0.000000 11 H 2.158080 2.499248 3.043616 1.086715 1.751107 12 C 2.526716 2.752006 2.742017 1.507040 2.135836 13 C 3.564005 3.941608 3.481319 2.504502 2.630342 14 H 2.856014 2.650375 3.161384 2.197791 3.072972 15 H 4.442154 4.654124 4.293282 3.484962 3.701100 16 H 3.862639 4.480685 3.685477 2.765033 2.443057 11 12 13 14 15 11 H 0.000000 12 C 2.132041 0.000000 13 C 3.202312 1.316647 0.000000 14 H 2.529182 1.077199 2.072746 0.000000 15 H 4.102804 2.091729 1.073392 2.415005 0.000000 16 H 3.519475 2.093757 1.074440 3.042935 1.824236 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 1.877383 -0.444690 -0.176948 2 6 0 2.972395 0.209761 0.148615 3 1 0 1.893385 -1.518931 -0.216538 4 1 0 2.991885 1.282540 0.203657 5 1 0 3.893724 -0.293727 0.372040 6 6 0 0.551255 0.202114 -0.498998 7 1 0 0.662568 1.281137 -0.494428 8 1 0 0.236036 -0.089489 -1.497033 9 6 0 -0.554900 -0.208918 0.503731 10 1 0 -0.666424 -1.288343 0.501379 11 1 0 -0.245469 0.084805 1.503195 12 6 0 -1.872501 0.443496 0.172893 13 6 0 -2.972378 -0.203888 -0.150717 14 1 0 -1.880419 1.519913 0.213169 15 1 0 -3.887734 0.311299 -0.371799 16 1 0 -3.005070 -1.276452 -0.205104 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2836663 1.3535517 1.3340263 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9103589408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994042 0.108940 -0.001526 -0.003129 Ang= 12.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692448828 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000720494 0.000798366 0.000450594 2 6 -0.000686681 -0.000516430 0.000433609 3 1 0.001268728 -0.000773731 0.000008412 4 1 -0.000211625 0.000241731 -0.000373952 5 1 0.000243755 -0.000364821 0.000335477 6 6 0.000061090 0.000699293 -0.002681119 7 1 -0.000338070 -0.000251009 0.000300164 8 1 0.000000998 0.000056010 0.000511501 9 6 0.001059284 0.000881619 0.001742664 10 1 -0.000095456 0.000023955 -0.000382523 11 1 0.000173409 0.000146983 -0.000908696 12 6 -0.000560162 -0.001390008 0.001155870 13 6 -0.000517967 0.000396266 -0.000517054 14 1 0.000150975 0.000000239 0.000073644 15 1 0.000028889 -0.000163031 -0.000443516 16 1 0.000143326 0.000214566 0.000294925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681119 RMS 0.000705717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001777904 RMS 0.000472691 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 4 5 DE= -1.20D-03 DEPred=-1.42D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 9.34D-01 DXNew= 2.4000D+00 2.8017D+00 Trust test= 8.40D-01 RLast= 9.34D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00239 0.01257 0.01273 Eigenvalues --- 0.02670 0.02682 0.02682 0.02696 0.04045 Eigenvalues --- 0.04063 0.05338 0.05449 0.09069 0.09318 Eigenvalues --- 0.12630 0.12673 0.14700 0.15988 0.16000 Eigenvalues --- 0.16004 0.16145 0.18271 0.18949 0.21889 Eigenvalues --- 0.22031 0.23481 0.28345 0.28692 0.35402 Eigenvalues --- 0.37137 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37425 0.38537 Eigenvalues --- 0.53961 0.65943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.80362350D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15027 -0.15027 Iteration 1 RMS(Cart)= 0.03183805 RMS(Int)= 0.00035667 Iteration 2 RMS(Cart)= 0.00059971 RMS(Int)= 0.00003019 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48795 -0.00056 -0.00028 -0.00008 -0.00036 2.48759 R2 2.03162 0.00142 -0.00046 0.00385 0.00339 2.03501 R3 2.85386 -0.00067 -0.00091 -0.00059 -0.00150 2.85236 R4 2.03026 0.00032 0.00000 0.00080 0.00080 2.03105 R5 2.02850 -0.00014 -0.00017 -0.00021 -0.00038 2.02812 R6 2.04990 0.00016 -0.00006 0.00023 0.00017 2.05006 R7 2.05318 -0.00035 -0.00024 -0.00107 -0.00131 2.05186 R8 2.92633 0.00095 0.00058 0.00359 0.00417 2.93050 R9 2.05068 -0.00018 -0.00006 -0.00062 -0.00068 2.05000 R10 2.05359 -0.00046 -0.00011 -0.00149 -0.00159 2.05200 R11 2.84789 0.00129 -0.00164 0.00577 0.00414 2.85203 R12 2.48810 -0.00069 0.00004 -0.00062 -0.00058 2.48752 R13 2.03561 -0.00015 -0.00003 -0.00045 -0.00048 2.03513 R14 2.02842 0.00001 -0.00001 0.00003 0.00002 2.02844 R15 2.03040 0.00011 -0.00016 0.00039 0.00023 2.03063 A1 2.08682 0.00040 0.00017 0.00184 0.00200 2.08882 A2 2.17752 -0.00007 0.00052 0.00070 0.00121 2.17873 A3 2.01880 -0.00033 -0.00068 -0.00257 -0.00327 2.01553 A4 2.12247 0.00067 -0.00101 0.00421 0.00319 2.12566 A5 2.13196 -0.00084 0.00058 -0.00503 -0.00445 2.12751 A6 2.02875 0.00016 0.00043 0.00082 0.00125 2.03001 A7 1.91242 0.00090 -0.00012 0.00652 0.00637 1.91879 A8 1.91315 0.00065 -0.00003 0.00487 0.00481 1.91795 A9 1.95572 -0.00178 -0.00065 -0.00859 -0.00925 1.94647 A10 1.87613 -0.00013 0.00050 0.00234 0.00281 1.87894 A11 1.91198 0.00012 0.00078 -0.00312 -0.00233 1.90965 A12 1.89265 0.00029 -0.00043 -0.00165 -0.00207 1.89059 A13 1.91350 -0.00019 0.00095 -0.00439 -0.00344 1.91006 A14 1.89695 -0.00055 0.00020 -0.00579 -0.00559 1.89136 A15 1.94708 -0.00007 -0.00214 -0.00004 -0.00217 1.94491 A16 1.87560 0.00019 0.00021 0.00270 0.00288 1.87849 A17 1.91802 0.00008 0.00052 0.00119 0.00171 1.91973 A18 1.91117 0.00054 0.00034 0.00638 0.00671 1.91788 A19 2.17907 0.00013 -0.00032 0.00064 0.00018 2.17925 A20 2.01619 -0.00009 0.00020 -0.00040 -0.00034 2.01586 A21 2.08792 -0.00004 0.00013 -0.00025 -0.00025 2.08767 A22 2.12586 0.00015 -0.00017 0.00111 0.00093 2.12679 A23 2.12785 -0.00024 -0.00033 -0.00153 -0.00186 2.12599 A24 2.02946 0.00010 0.00050 0.00044 0.00094 2.03040 D1 -3.13545 -0.00021 -0.00062 -0.00756 -0.00818 3.13955 D2 0.00781 -0.00015 0.00009 -0.00537 -0.00527 0.00254 D3 -0.00422 -0.00027 -0.00420 -0.01041 -0.01461 -0.01883 D4 3.13905 -0.00021 -0.00349 -0.00821 -0.01171 3.12734 D5 0.07497 -0.00029 0.04113 0.01210 0.05320 0.12817 D6 2.12988 0.00046 0.04164 0.02164 0.06330 2.19318 D7 -2.05114 0.00012 0.04066 0.01728 0.05793 -1.99321 D8 -3.07662 -0.00034 0.03767 0.00938 0.04703 -3.02959 D9 -1.02171 0.00041 0.03819 0.01892 0.05714 -0.96457 D10 1.08045 0.00007 0.03720 0.01455 0.05176 1.13222 D11 -1.01376 0.00008 0.00059 -0.00363 -0.00304 -1.01681 D12 1.03170 -0.00011 0.00149 -0.00619 -0.00470 1.02701 D13 3.14068 0.00016 0.00069 -0.00210 -0.00140 3.13927 D14 -3.14013 0.00004 0.00064 -0.00398 -0.00335 3.13970 D15 -1.09466 -0.00015 0.00153 -0.00653 -0.00500 -1.09967 D16 1.01431 0.00012 0.00074 -0.00244 -0.00171 1.01260 D17 1.10026 -0.00003 -0.00015 -0.00410 -0.00425 1.09602 D18 -3.13745 -0.00022 0.00075 -0.00666 -0.00590 3.13983 D19 -1.02848 0.00004 -0.00005 -0.00256 -0.00261 -1.03109 D20 2.05915 -0.00019 -0.04184 -0.02812 -0.06996 1.98919 D21 -1.08202 0.00014 -0.04028 0.00080 -0.03948 -1.12150 D22 -0.06698 0.00004 -0.04198 -0.02336 -0.06533 -0.13231 D23 3.07503 0.00037 -0.04042 0.00557 -0.03484 3.04019 D24 -2.12339 -0.00056 -0.04274 -0.03115 -0.07391 -2.19729 D25 1.01862 -0.00024 -0.04118 -0.00223 -0.04342 0.97520 D26 3.13494 0.00057 0.00166 0.03240 0.03405 -3.11419 D27 -0.00301 0.00046 0.00268 0.02665 0.02933 0.02632 D28 -0.00708 0.00024 0.00003 0.00237 0.00240 -0.00468 D29 3.13815 0.00012 0.00106 -0.00338 -0.00232 3.13583 Item Value Threshold Converged? Maximum Force 0.001778 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.074724 0.001800 NO RMS Displacement 0.031884 0.001200 NO Predicted change in Energy=-8.882339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322384 2.082939 -1.365843 2 6 0 0.020871 3.315395 -1.716533 3 1 0 1.354766 1.798003 -1.253262 4 1 0 -0.997549 3.635782 -1.840396 5 1 0 0.777532 4.054425 -1.898547 6 6 0 -0.686030 0.997570 -1.077100 7 1 0 -1.683656 1.343915 -1.325453 8 1 0 -0.477429 0.126676 -1.691094 9 6 0 -0.646161 0.565325 0.411660 10 1 0 0.350804 0.217114 0.659913 11 1 0 -0.852928 1.436186 1.026452 12 6 0 -1.657373 -0.517614 0.698828 13 6 0 -1.359802 -1.752481 1.044241 14 1 0 -2.688806 -0.233164 0.576180 15 1 0 -2.119154 -2.492012 1.213575 16 1 0 -0.342901 -2.075704 1.171210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316375 0.000000 3 H 1.076882 2.072770 0.000000 4 H 2.092546 1.074788 3.042293 0.000000 5 H 2.092293 1.073234 2.416823 1.824707 0.000000 6 C 1.509403 2.506171 2.199221 2.764024 3.487284 7 H 2.138220 2.635354 3.073014 2.447155 3.705772 8 H 2.138329 3.227518 2.518326 3.550583 4.128580 9 C 2.529970 3.540765 2.880133 3.823995 4.420155 10 H 2.754232 3.918635 2.677198 4.444873 4.631714 11 H 2.742758 3.437865 3.194044 3.616345 4.250787 12 C 3.865900 4.831400 4.271501 4.912609 5.794710 13 C 4.832049 5.933928 5.025270 6.122560 6.851887 14 H 4.266503 5.019079 4.880878 4.865073 6.043442 15 H 5.791777 6.847716 6.046290 6.937910 7.805890 16 H 4.916661 6.126609 4.875012 6.489947 6.946745 6 7 8 9 10 6 C 0.000000 7 H 1.084846 0.000000 8 H 1.085799 1.752241 0.000000 9 C 1.550752 2.167985 2.154636 0.000000 10 H 2.168261 3.057840 2.494270 1.084814 0.000000 11 H 2.155266 2.496013 3.039880 1.085873 1.751988 12 C 2.528480 2.750218 2.742099 1.509229 2.138718 13 C 3.537915 3.912544 3.433929 2.506326 2.636890 14 H 2.873874 2.667154 3.187508 2.199329 3.073922 15 H 4.413414 4.620677 4.241449 3.487131 3.707640 16 H 3.823304 4.441255 3.614050 2.764764 2.449422 11 12 13 14 15 11 H 0.000000 12 C 2.138178 0.000000 13 C 3.228752 1.316341 0.000000 14 H 2.521889 1.076945 2.072115 0.000000 15 H 4.131475 2.091997 1.073403 2.415196 0.000000 16 H 3.551684 2.092516 1.074561 3.041757 1.824879 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 1.871185 -0.456623 -0.165153 2 6 0 2.955191 0.223587 0.143210 3 1 0 1.895654 -1.533156 -0.152780 4 1 0 2.969341 1.298277 0.140012 5 1 0 3.874289 -0.263472 0.407525 6 6 0 0.541697 0.158565 -0.528886 7 1 0 0.645575 1.234179 -0.624560 8 1 0 0.206318 -0.226416 -1.487149 9 6 0 -0.542954 -0.162226 0.531991 10 1 0 -0.648496 -1.237741 0.626591 11 1 0 -0.207448 0.220915 1.491032 12 6 0 -1.870529 0.456491 0.167979 13 6 0 -2.955036 -0.220104 -0.146375 14 1 0 -1.890059 1.533051 0.146768 15 1 0 -3.868997 0.270717 -0.421993 16 1 0 -2.973501 -1.294498 -0.142042 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8697578 1.3643732 1.3473664 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1009095341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 0.034572 -0.000642 -0.000706 Ang= 3.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722266. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692522419 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035845 0.000026938 0.000149804 2 6 -0.000256291 -0.000431843 0.000027389 3 1 0.000048043 0.000056193 0.000111133 4 1 0.000088504 0.000018003 0.000046623 5 1 0.000096654 0.000030165 0.000017942 6 6 -0.000306379 -0.000004817 -0.001307478 7 1 0.000017616 0.000041362 0.000036815 8 1 -0.000064048 0.000109484 0.000028460 9 6 0.000204223 0.000311062 0.001879652 10 1 -0.000024126 -0.000116324 -0.000033756 11 1 0.000090309 -0.000043963 -0.000155240 12 6 0.000017566 -0.000539742 -0.001307689 13 6 0.000047588 0.000315365 -0.000183560 14 1 -0.000004260 0.000181096 0.000306667 15 1 0.000025048 0.000092589 0.000305355 16 1 0.000055399 -0.000045570 0.000077882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879652 RMS 0.000414286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821274 RMS 0.000200745 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 5 6 DE= -7.36D-05 DEPred=-8.88D-05 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 4.0363D+00 6.0462D-01 Trust test= 8.29D-01 RLast= 2.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00240 0.01259 0.01546 Eigenvalues --- 0.02604 0.02682 0.02685 0.03010 0.04057 Eigenvalues --- 0.04119 0.05342 0.05427 0.08808 0.09095 Eigenvalues --- 0.12526 0.12622 0.14638 0.15987 0.15996 Eigenvalues --- 0.16017 0.16040 0.18266 0.18871 0.21928 Eigenvalues --- 0.22204 0.22478 0.27878 0.28938 0.35389 Eigenvalues --- 0.37006 0.37173 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37365 0.38181 Eigenvalues --- 0.53932 0.65405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.56970114D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81339 0.21764 -0.03103 Iteration 1 RMS(Cart)= 0.00466016 RMS(Int)= 0.00002139 Iteration 2 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48759 -0.00037 0.00001 -0.00036 -0.00035 2.48724 R2 2.03501 0.00004 -0.00073 0.00117 0.00045 2.03546 R3 2.85236 -0.00032 0.00009 -0.00045 -0.00036 2.85199 R4 2.03105 -0.00008 -0.00015 0.00002 -0.00013 2.03092 R5 2.02812 0.00009 0.00004 0.00016 0.00020 2.02832 R6 2.05006 -0.00001 -0.00004 -0.00002 -0.00006 2.05000 R7 2.05186 -0.00012 0.00019 -0.00059 -0.00040 2.05146 R8 2.93050 0.00082 -0.00066 0.00342 0.00276 2.93326 R9 2.05000 0.00001 0.00011 -0.00020 -0.00009 2.04992 R10 2.05200 -0.00014 0.00028 -0.00079 -0.00052 2.05148 R11 2.85203 -0.00025 -0.00111 0.00125 0.00014 2.85217 R12 2.48752 -0.00026 0.00012 -0.00039 -0.00027 2.48725 R13 2.03513 0.00002 0.00008 -0.00011 -0.00002 2.03511 R14 2.02844 -0.00003 -0.00001 -0.00007 -0.00007 2.02837 R15 2.03063 0.00008 -0.00008 0.00029 0.00022 2.03084 A1 2.08882 0.00005 -0.00034 0.00034 0.00000 2.08882 A2 2.17873 -0.00018 -0.00012 0.00002 -0.00010 2.17862 A3 2.01553 0.00012 0.00047 -0.00041 0.00005 2.01559 A4 2.12566 0.00008 -0.00081 0.00154 0.00073 2.12639 A5 2.12751 -0.00009 0.00095 -0.00184 -0.00089 2.12662 A6 2.03001 0.00001 -0.00014 0.00031 0.00016 2.03017 A7 1.91879 0.00017 -0.00121 0.00225 0.00104 1.91983 A8 1.91795 0.00019 -0.00090 0.00245 0.00155 1.91950 A9 1.94647 -0.00063 0.00159 -0.00484 -0.00325 1.94323 A10 1.87894 -0.00008 -0.00042 0.00105 0.00063 1.87957 A11 1.90965 0.00018 0.00060 -0.00090 -0.00031 1.90934 A12 1.89059 0.00019 0.00030 0.00015 0.00045 1.89104 A13 1.91006 0.00017 0.00084 -0.00147 -0.00063 1.90943 A14 1.89136 0.00006 0.00108 -0.00149 -0.00041 1.89096 A15 1.94491 -0.00051 -0.00004 -0.00199 -0.00203 1.94288 A16 1.87849 -0.00004 -0.00049 0.00159 0.00110 1.87959 A17 1.91973 0.00006 -0.00021 -0.00028 -0.00049 1.91924 A18 1.91788 0.00028 -0.00118 0.00374 0.00256 1.92044 A19 2.17925 -0.00023 -0.00010 -0.00063 -0.00075 2.17850 A20 2.01586 0.00003 0.00010 0.00004 0.00012 2.01597 A21 2.08767 0.00020 0.00007 0.00092 0.00097 2.08865 A22 2.12679 0.00000 -0.00021 0.00032 0.00010 2.12690 A23 2.12599 0.00004 0.00028 -0.00024 0.00003 2.12603 A24 2.03040 -0.00004 -0.00007 -0.00008 -0.00016 2.03024 D1 3.13955 0.00006 0.00140 0.00047 0.00187 3.14142 D2 0.00254 0.00000 0.00100 -0.00079 0.00021 0.00275 D3 -0.01883 0.00002 0.00186 -0.00309 -0.00123 -0.02007 D4 3.12734 -0.00004 0.00146 -0.00436 -0.00289 3.12445 D5 0.12817 -0.00007 -0.00143 -0.00300 -0.00443 0.12374 D6 2.19318 0.00005 -0.00321 0.00114 -0.00208 2.19110 D7 -1.99321 0.00001 -0.00242 -0.00017 -0.00258 -1.99580 D8 -3.02959 -0.00012 -0.00100 -0.00642 -0.00742 -3.03700 D9 -0.96457 0.00000 -0.00278 -0.00229 -0.00507 -0.96964 D10 1.13222 -0.00004 -0.00198 -0.00359 -0.00557 1.12665 D11 -1.01681 -0.00009 0.00069 -0.00041 0.00029 -1.01652 D12 1.02701 0.00000 0.00118 -0.00016 0.00102 1.02803 D13 3.13927 0.00007 0.00040 0.00226 0.00267 -3.14124 D14 3.13970 -0.00001 0.00076 0.00057 0.00132 3.14103 D15 -1.09967 0.00007 0.00125 0.00081 0.00206 -1.09760 D16 1.01260 0.00014 0.00047 0.00323 0.00371 1.01631 D17 1.09602 -0.00012 0.00076 -0.00028 0.00048 1.09650 D18 3.13983 -0.00003 0.00126 -0.00003 0.00122 3.14105 D19 -1.03109 0.00003 0.00048 0.00239 0.00287 -1.02822 D20 1.98919 0.00017 0.00442 0.00200 0.00642 1.99560 D21 -1.12150 -0.00017 -0.00095 -0.01089 -0.01183 -1.13333 D22 -0.13231 0.00026 0.00352 0.00538 0.00890 -0.12340 D23 3.04019 -0.00008 -0.00184 -0.00750 -0.00935 3.03084 D24 -2.19729 0.00010 0.00497 0.00133 0.00629 -2.19100 D25 0.97520 -0.00024 -0.00040 -0.01156 -0.01196 0.96324 D26 -3.11419 -0.00045 -0.00601 -0.00952 -0.01554 -3.12973 D27 0.02632 -0.00012 -0.00492 -0.00159 -0.00651 0.01981 D28 -0.00468 -0.00010 -0.00044 0.00384 0.00340 -0.00128 D29 3.13583 0.00023 0.00065 0.01177 0.01243 -3.13493 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.019358 0.001800 NO RMS Displacement 0.004666 0.001200 NO Predicted change in Energy=-1.547023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321767 2.082593 -1.365197 2 6 0 0.022362 3.315379 -1.715833 3 1 0 1.353682 1.797512 -1.246603 4 1 0 -0.995046 3.637019 -1.844075 5 1 0 0.780827 4.054128 -1.892014 6 6 0 -0.688380 0.997970 -1.080743 7 1 0 -1.685782 1.345915 -1.327615 8 1 0 -0.481065 0.127545 -1.695465 9 6 0 -0.647588 0.564821 0.409250 10 1 0 0.349595 0.216336 0.656045 11 1 0 -0.854370 1.435419 1.023924 12 6 0 -1.657612 -0.520201 0.693106 13 6 0 -1.357839 -1.753022 1.043334 14 1 0 -2.689698 -0.233976 0.580599 15 1 0 -2.116040 -2.491039 1.223819 16 1 0 -0.340246 -2.074046 1.171299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316188 0.000000 3 H 1.077119 2.072803 0.000000 4 H 2.092741 1.074718 3.042579 0.000000 5 H 2.091704 1.073340 2.415996 1.824830 0.000000 6 C 1.509211 2.505769 2.199271 2.764290 3.486665 7 H 2.138775 2.635766 3.073898 2.448062 3.706363 8 H 2.139118 3.227404 2.521223 3.550024 4.129050 9 C 2.528229 3.539828 2.875145 3.825782 4.417177 10 H 2.751201 3.916243 2.669902 4.445192 4.626793 11 H 2.740443 3.436448 3.187773 3.618322 4.246669 12 C 3.863818 4.830836 4.266399 4.915156 5.792523 13 C 4.830532 5.933520 5.020204 6.125463 6.849318 14 H 4.268668 5.022628 4.880013 4.871908 6.045345 15 H 5.793445 6.850460 6.044305 6.944184 7.806373 16 H 4.914236 6.124779 4.868737 6.491341 6.942277 6 7 8 9 10 6 C 0.000000 7 H 1.084814 0.000000 8 H 1.085588 1.752450 0.000000 9 C 1.552212 2.169021 2.156099 0.000000 10 H 2.169050 3.058368 2.495492 1.084769 0.000000 11 H 2.156047 2.495795 3.040553 1.085599 1.752436 12 C 2.528002 2.750726 2.740275 1.509303 2.138397 13 C 3.539469 3.915655 3.436028 2.505776 2.635090 14 H 2.878024 2.673047 3.192056 2.199466 3.073398 15 H 4.418416 4.627866 4.248805 3.486854 3.705618 16 H 3.824941 4.444229 3.617343 2.763837 2.446879 11 12 13 14 15 11 H 0.000000 12 C 2.139880 0.000000 13 C 3.228005 1.316196 0.000000 14 H 2.520287 1.076933 2.072553 0.000000 15 H 4.129024 2.091893 1.073365 2.416019 0.000000 16 H 3.549984 2.092500 1.074675 3.042156 1.824853 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 1.870006 -0.455692 -0.166777 2 6 0 2.955103 0.220749 0.145221 3 1 0 1.891061 -1.532544 -0.155261 4 1 0 2.972915 1.295320 0.144852 5 1 0 3.871631 -0.270322 0.411460 6 6 0 0.542691 0.164000 -0.530003 7 1 0 0.647304 1.240190 -0.617711 8 1 0 0.207243 -0.214229 -1.490689 9 6 0 -0.542664 -0.163737 0.530165 10 1 0 -0.647743 -1.239865 0.617521 11 1 0 -0.206891 0.214040 1.490928 12 6 0 -1.869966 0.455791 0.166230 13 6 0 -2.954776 -0.220966 -0.146117 14 1 0 -1.893194 1.532458 0.160513 15 1 0 -3.872786 0.269587 -0.408274 16 1 0 -2.971893 -1.295505 -0.145661 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8741718 1.3647005 1.3476378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1063258041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002531 0.000004 0.000048 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=4722294. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692531992 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024550 -0.000115096 0.000061382 2 6 -0.000019651 -0.000084709 0.000039889 3 1 -0.000123887 0.000056275 -0.000012130 4 1 0.000049070 -0.000023243 0.000005073 5 1 -0.000004035 0.000038071 -0.000046379 6 6 0.000029890 0.000194473 -0.000411726 7 1 0.000056759 0.000065979 -0.000008744 8 1 0.000018316 0.000034991 0.000015566 9 6 0.000013996 -0.000301906 0.000135468 10 1 0.000002788 -0.000035949 -0.000012194 11 1 -0.000103465 -0.000123520 0.000025248 12 6 0.000043558 0.000290776 0.000570368 13 6 0.000044165 0.000194446 0.000229505 14 1 0.000017454 -0.000068690 -0.000295259 15 1 0.000014778 -0.000048066 -0.000118555 16 1 -0.000015185 -0.000073832 -0.000177511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570368 RMS 0.000148438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389763 RMS 0.000089347 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -9.57D-06 DEPred=-1.55D-05 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 4.0363D+00 1.0448D-01 Trust test= 6.19D-01 RLast= 3.48D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00237 0.00240 0.01257 0.01834 Eigenvalues --- 0.02662 0.02683 0.02781 0.03557 0.04128 Eigenvalues --- 0.04298 0.05208 0.05414 0.08856 0.09043 Eigenvalues --- 0.12581 0.12672 0.14701 0.15905 0.15989 Eigenvalues --- 0.16007 0.16033 0.18242 0.18625 0.20846 Eigenvalues --- 0.22173 0.22530 0.26798 0.28962 0.34933 Eigenvalues --- 0.36880 0.37186 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37254 0.37343 0.38356 Eigenvalues --- 0.53907 0.64775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.60336981D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72974 0.25502 -0.00286 0.01811 Iteration 1 RMS(Cart)= 0.00302615 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48724 -0.00007 0.00013 -0.00030 -0.00017 2.48707 R2 2.03546 -0.00013 -0.00012 -0.00017 -0.00028 2.03518 R3 2.85199 -0.00018 0.00023 -0.00071 -0.00048 2.85152 R4 2.03092 -0.00005 0.00002 -0.00018 -0.00015 2.03077 R5 2.02832 0.00003 -0.00003 0.00014 0.00011 2.02843 R6 2.05000 -0.00003 0.00002 -0.00008 -0.00006 2.04994 R7 2.05146 -0.00003 0.00016 -0.00023 -0.00007 2.05139 R8 2.93326 0.00039 -0.00088 0.00217 0.00129 2.93454 R9 2.04992 0.00001 0.00004 0.00000 0.00004 2.04996 R10 2.05148 -0.00007 0.00018 -0.00032 -0.00014 2.05134 R11 2.85217 -0.00024 0.00010 -0.00080 -0.00071 2.85146 R12 2.48725 -0.00008 0.00008 -0.00023 -0.00016 2.48709 R13 2.03511 0.00000 0.00002 -0.00001 0.00001 2.03512 R14 2.02837 0.00000 0.00002 -0.00003 -0.00001 2.02836 R15 2.03084 -0.00001 -0.00004 0.00005 0.00001 2.03085 A1 2.08882 0.00001 -0.00005 0.00000 -0.00005 2.08876 A2 2.17862 -0.00006 -0.00005 -0.00028 -0.00033 2.17829 A3 2.01559 0.00005 0.00012 0.00027 0.00039 2.01598 A4 2.12639 -0.00004 -0.00012 0.00002 -0.00011 2.12629 A5 2.12662 0.00006 0.00024 0.00000 0.00024 2.12686 A6 2.03017 -0.00002 -0.00012 -0.00002 -0.00013 2.03004 A7 1.91983 -0.00007 -0.00036 -0.00019 -0.00055 1.91928 A8 1.91950 -0.00001 -0.00049 0.00047 -0.00002 1.91949 A9 1.94323 0.00004 0.00110 -0.00123 -0.00013 1.94310 A10 1.87957 0.00002 -0.00027 0.00050 0.00023 1.87980 A11 1.90934 0.00004 0.00003 0.00026 0.00029 1.90963 A12 1.89104 -0.00002 -0.00004 0.00024 0.00020 1.89124 A13 1.90943 -0.00003 0.00011 0.00015 0.00026 1.90968 A14 1.89096 0.00002 0.00017 0.00006 0.00023 1.89119 A15 1.94288 0.00015 0.00084 -0.00058 0.00026 1.94314 A16 1.87959 0.00005 -0.00037 0.00074 0.00038 1.87996 A17 1.91924 -0.00004 0.00004 -0.00017 -0.00013 1.91911 A18 1.92044 -0.00015 -0.00083 -0.00015 -0.00099 1.91945 A19 2.17850 -0.00008 0.00024 -0.00065 -0.00040 2.17810 A20 2.01597 0.00002 -0.00005 0.00006 0.00002 2.01600 A21 2.08865 0.00005 -0.00028 0.00057 0.00030 2.08895 A22 2.12690 0.00000 -0.00002 0.00004 0.00002 2.12692 A23 2.12603 0.00003 0.00006 0.00016 0.00022 2.12625 A24 2.03024 -0.00003 -0.00003 -0.00019 -0.00022 2.03002 D1 3.14142 -0.00001 -0.00031 0.00037 0.00006 3.14149 D2 0.00275 0.00002 0.00001 0.00053 0.00054 0.00329 D3 -0.02007 0.00001 0.00106 -0.00024 0.00083 -0.01924 D4 3.12445 0.00004 0.00138 -0.00008 0.00130 3.12575 D5 0.12374 0.00000 -0.00457 -0.00084 -0.00541 0.11833 D6 2.19110 -0.00002 -0.00542 -0.00005 -0.00547 2.18563 D7 -1.99580 -0.00003 -0.00508 -0.00023 -0.00531 -2.00111 D8 -3.03700 0.00001 -0.00325 -0.00143 -0.00468 -3.04169 D9 -0.96964 -0.00001 -0.00410 -0.00064 -0.00475 -0.97438 D10 1.12665 -0.00001 -0.00377 -0.00082 -0.00458 1.12206 D11 -1.01652 -0.00002 -0.00010 0.00010 -0.00001 -1.01653 D12 1.02803 0.00003 -0.00038 0.00110 0.00071 1.02875 D13 -3.14124 -0.00005 -0.00078 0.00059 -0.00020 -3.14144 D14 3.14103 0.00002 -0.00038 0.00096 0.00058 -3.14158 D15 -1.09760 0.00007 -0.00067 0.00196 0.00130 -1.09631 D16 1.01631 -0.00001 -0.00106 0.00145 0.00039 1.01670 D17 1.09650 -0.00002 -0.00005 0.00008 0.00003 1.09653 D18 3.14105 0.00003 -0.00033 0.00108 0.00075 -3.14138 D19 -1.02822 -0.00005 -0.00073 0.00057 -0.00016 -1.02838 D20 1.99560 -0.00006 0.00438 0.00012 0.00449 2.00010 D21 -1.13333 0.00011 0.00865 0.00146 0.01011 -1.12322 D22 -0.12340 -0.00010 0.00365 0.00043 0.00408 -0.11932 D23 3.03084 0.00007 0.00793 0.00177 0.00970 3.04054 D24 -2.19100 -0.00004 0.00458 -0.00028 0.00430 -2.18670 D25 0.96324 0.00013 0.00886 0.00106 0.00992 0.97316 D26 -3.12973 0.00020 0.00348 0.00071 0.00419 -3.12554 D27 0.01981 -0.00008 0.00099 -0.00253 -0.00154 0.01826 D28 -0.00128 0.00002 -0.00096 -0.00069 -0.00165 -0.00293 D29 -3.13493 -0.00025 -0.00345 -0.00393 -0.00738 3.14088 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012080 0.001800 NO RMS Displacement 0.003026 0.001200 NO Predicted change in Energy=-3.329296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321322 2.083370 -1.364005 2 6 0 0.022439 3.315414 -1.717355 3 1 0 1.352939 1.798614 -1.243412 4 1 0 -0.994749 3.636689 -1.847579 5 1 0 0.781031 4.053923 -1.894353 6 6 0 -0.689409 0.999514 -1.080045 7 1 0 -1.686566 1.349571 -1.324772 8 1 0 -0.484110 0.130110 -1.696819 9 6 0 -0.646600 0.563478 0.409759 10 1 0 0.350551 0.213420 0.654547 11 1 0 -0.852108 1.432849 1.026459 12 6 0 -1.657143 -0.520509 0.693730 13 6 0 -1.357793 -1.752747 1.046057 14 1 0 -2.688815 -0.235623 0.574207 15 1 0 -2.116054 -2.491558 1.222983 16 1 0 -0.340369 -2.074160 1.174430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316100 0.000000 3 H 1.076968 2.072567 0.000000 4 H 2.092531 1.074638 3.042232 0.000000 5 H 2.091812 1.073399 2.416034 1.824737 0.000000 6 C 1.508958 2.505251 2.199190 2.763519 3.486359 7 H 2.138134 2.634266 3.073572 2.445986 3.704993 8 H 2.138858 3.225396 2.522743 3.546770 4.127458 9 C 2.528475 3.541946 2.873446 3.829022 4.419306 10 H 2.751749 3.918666 2.668309 4.448510 4.629435 11 H 2.741247 3.440552 3.185645 3.624549 4.250684 12 C 3.863779 4.832043 4.265143 4.917247 5.793815 13 C 4.831524 5.935296 5.020150 6.127884 6.851131 14 H 4.265597 5.021157 4.876232 4.871315 6.044321 15 H 5.793382 6.851253 6.043393 6.945581 7.807317 16 H 4.915948 6.127117 4.869459 6.494194 6.944664 6 7 8 9 10 6 C 0.000000 7 H 1.084782 0.000000 8 H 1.085551 1.752542 0.000000 9 C 1.552893 2.169809 2.156822 0.000000 10 H 2.169855 3.059148 2.496502 1.084791 0.000000 11 H 2.156760 2.496306 3.041183 1.085522 1.752631 12 C 2.528489 2.751802 2.741174 1.508929 2.137995 13 C 3.541467 3.918329 3.439744 2.505109 2.633919 14 H 2.873976 2.668982 3.186227 2.199148 3.073408 15 H 4.418918 4.629232 4.249897 3.486241 3.704614 16 H 3.827788 4.447492 3.622642 2.763265 2.445541 11 12 13 14 15 11 H 0.000000 12 C 2.138785 0.000000 13 C 3.225543 1.316113 0.000000 14 H 2.522266 1.076937 2.072662 0.000000 15 H 4.127609 2.091827 1.073362 2.416238 0.000000 16 H 3.547236 2.092557 1.074680 3.042315 1.824729 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 1.869979 -0.454313 -0.168834 2 6 0 2.956069 0.218984 0.146127 3 1 0 1.889926 -1.531086 -0.163920 4 1 0 2.974921 1.293439 0.152343 5 1 0 3.872642 -0.274497 0.407956 6 6 0 0.543628 0.169393 -0.527635 7 1 0 0.649256 1.246323 -0.603907 8 1 0 0.209628 -0.198729 -1.492701 9 6 0 -0.543775 -0.169107 0.528039 10 1 0 -0.649437 -1.246039 0.604361 11 1 0 -0.209828 0.199214 1.493015 12 6 0 -1.870182 0.454381 0.169188 13 6 0 -2.955775 -0.219295 -0.146727 14 1 0 -1.890575 1.531118 0.165255 15 1 0 -3.872457 0.273795 -0.408758 16 1 0 -2.973740 -1.293796 -0.154590 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8974107 1.3641406 1.3469445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1005808564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003990 0.000063 0.000082 Ang= -0.46 deg. Keep R1 ints in memory in canonical form, NReq=4722236. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535166 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004342 -0.000074370 0.000017925 2 6 0.000031784 0.000064305 -0.000022336 3 1 -0.000026286 -0.000002532 -0.000012016 4 1 -0.000008434 0.000003071 -0.000003720 5 1 -0.000020855 0.000001676 0.000000368 6 6 0.000050772 0.000089990 -0.000011002 7 1 0.000009011 -0.000000050 0.000028286 8 1 0.000019421 -0.000016956 0.000034153 9 6 -0.000042774 -0.000104739 -0.000016018 10 1 -0.000008577 0.000025286 -0.000033653 11 1 -0.000003930 0.000028191 -0.000015594 12 6 0.000032027 0.000058829 0.000019543 13 6 -0.000006780 -0.000073383 -0.000079067 14 1 0.000002918 -0.000006827 0.000021416 15 1 -0.000001730 -0.000013236 0.000022724 16 1 -0.000022225 0.000020745 0.000048991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104739 RMS 0.000036354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075734 RMS 0.000024633 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.17D-06 DEPred=-3.33D-06 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 4.0363D+00 7.2932D-02 Trust test= 9.53D-01 RLast= 2.43D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00237 0.00241 0.01262 0.01802 Eigenvalues --- 0.02667 0.02683 0.02867 0.03863 0.04142 Eigenvalues --- 0.04358 0.05178 0.05414 0.08900 0.09049 Eigenvalues --- 0.12554 0.12660 0.14679 0.15953 0.15990 Eigenvalues --- 0.16036 0.16043 0.18264 0.18921 0.21609 Eigenvalues --- 0.22219 0.23014 0.25710 0.28937 0.34902 Eigenvalues --- 0.36903 0.37204 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37277 0.37343 0.38311 Eigenvalues --- 0.53922 0.65610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.45945319D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82950 0.12421 0.04554 -0.00587 0.00662 Iteration 1 RMS(Cart)= 0.00085466 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48707 0.00007 0.00006 0.00001 0.00007 2.48714 R2 2.03518 -0.00003 0.00005 -0.00012 -0.00007 2.03510 R3 2.85152 -0.00002 0.00014 -0.00026 -0.00012 2.85140 R4 2.03077 0.00001 0.00003 -0.00001 0.00002 2.03079 R5 2.02843 -0.00001 -0.00002 -0.00001 -0.00003 2.02840 R6 2.04994 -0.00001 0.00002 -0.00004 -0.00003 2.04992 R7 2.05139 0.00000 0.00004 -0.00004 0.00000 2.05140 R8 2.93454 -0.00001 -0.00038 0.00035 -0.00002 2.93452 R9 2.04996 -0.00002 0.00000 -0.00004 -0.00004 2.04991 R10 2.05134 0.00001 0.00005 -0.00001 0.00004 2.05138 R11 2.85146 0.00001 0.00018 -0.00020 -0.00002 2.85144 R12 2.48709 0.00005 0.00004 0.00001 0.00005 2.48715 R13 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03510 R14 2.02836 0.00001 0.00000 0.00003 0.00003 2.02839 R15 2.03085 -0.00002 0.00000 -0.00005 -0.00005 2.03080 A1 2.08876 0.00000 0.00000 0.00001 0.00001 2.08877 A2 2.17829 0.00002 0.00004 -0.00004 0.00000 2.17830 A3 2.01598 -0.00001 -0.00004 0.00004 0.00000 2.01598 A4 2.12629 -0.00001 0.00003 -0.00008 -0.00005 2.12624 A5 2.12686 0.00002 -0.00002 0.00014 0.00011 2.12697 A6 2.03004 -0.00001 0.00000 -0.00006 -0.00007 2.02997 A7 1.91928 -0.00001 0.00005 -0.00005 0.00000 1.91928 A8 1.91949 -0.00001 -0.00007 0.00000 -0.00008 1.91941 A9 1.94310 0.00008 0.00021 0.00008 0.00029 1.94339 A10 1.87980 0.00003 -0.00009 0.00027 0.00018 1.87998 A11 1.90963 -0.00003 -0.00007 -0.00003 -0.00010 1.90953 A12 1.89124 -0.00005 -0.00004 -0.00027 -0.00030 1.89094 A13 1.90968 -0.00004 -0.00005 -0.00011 -0.00017 1.90952 A14 1.89119 -0.00004 -0.00002 -0.00024 -0.00026 1.89092 A15 1.94314 0.00006 0.00014 0.00012 0.00027 1.94341 A16 1.87996 0.00002 -0.00013 0.00016 0.00003 1.88000 A17 1.91911 0.00001 0.00002 0.00017 0.00019 1.91930 A18 1.91945 -0.00001 0.00003 -0.00010 -0.00007 1.91938 A19 2.17810 0.00005 0.00012 0.00007 0.00019 2.17828 A20 2.01600 -0.00001 -0.00002 -0.00003 -0.00004 2.01595 A21 2.08895 -0.00004 -0.00010 -0.00004 -0.00014 2.08880 A22 2.12692 0.00002 0.00000 0.00008 0.00008 2.12700 A23 2.12625 -0.00001 -0.00002 -0.00001 -0.00003 2.12622 A24 2.03002 -0.00001 0.00002 -0.00008 -0.00006 2.02996 D1 3.14149 -0.00001 -0.00006 -0.00020 -0.00026 3.14123 D2 0.00329 0.00000 -0.00010 -0.00010 -0.00020 0.00309 D3 -0.01924 0.00000 0.00011 0.00011 0.00022 -0.01902 D4 3.12575 0.00000 0.00007 0.00020 0.00028 3.12603 D5 0.11833 -0.00001 -0.00072 0.00028 -0.00044 0.11789 D6 2.18563 0.00001 -0.00085 0.00059 -0.00027 2.18536 D7 -2.00111 -0.00001 -0.00081 0.00031 -0.00050 -2.00161 D8 -3.04169 0.00000 -0.00055 0.00058 0.00002 -3.04166 D9 -0.97438 0.00002 -0.00068 0.00088 0.00020 -0.97419 D10 1.12206 0.00000 -0.00064 0.00060 -0.00004 1.12202 D11 -1.01653 0.00002 -0.00004 0.00010 0.00006 -1.01647 D12 1.02875 -0.00001 -0.00023 0.00009 -0.00014 1.02860 D13 -3.14144 0.00000 -0.00012 -0.00012 -0.00024 3.14151 D14 -3.14158 0.00001 -0.00019 0.00013 -0.00006 3.14155 D15 -1.09631 -0.00002 -0.00038 0.00012 -0.00026 -1.09657 D16 1.01670 -0.00001 -0.00027 -0.00008 -0.00035 1.01634 D17 1.09653 0.00002 -0.00002 -0.00003 -0.00005 1.09648 D18 -3.14138 -0.00001 -0.00021 -0.00004 -0.00025 3.14155 D19 -1.02838 0.00000 -0.00010 -0.00024 -0.00034 -1.02873 D20 2.00010 0.00001 0.00083 0.00059 0.00142 2.00152 D21 -1.12322 0.00000 0.00063 0.00082 0.00145 -1.12177 D22 -0.11932 0.00001 0.00079 0.00054 0.00133 -0.11799 D23 3.04054 0.00001 0.00059 0.00077 0.00135 3.04189 D24 -2.18670 -0.00001 0.00092 0.00030 0.00122 -2.18548 D25 0.97316 -0.00001 0.00071 0.00053 0.00125 0.97440 D26 -3.12554 -0.00002 -0.00009 -0.00036 -0.00045 -3.12599 D27 0.01826 0.00004 0.00042 0.00075 0.00117 0.01944 D28 -0.00293 -0.00001 0.00012 -0.00060 -0.00048 -0.00340 D29 3.14088 0.00005 0.00064 0.00051 0.00115 -3.14116 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004399 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-1.520285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321329 2.083745 -1.364012 2 6 0 0.022360 3.315827 -1.717300 3 1 0 1.352942 1.798935 -1.243855 4 1 0 -0.994880 3.637049 -1.847317 5 1 0 0.780816 4.054401 -1.894504 6 6 0 -0.689293 0.999847 -1.080151 7 1 0 -1.686503 1.350005 -1.324455 8 1 0 -0.484020 0.130632 -1.697205 9 6 0 -0.646317 0.562916 0.409373 10 1 0 0.350884 0.212719 0.653655 11 1 0 -0.851547 1.432146 1.026405 12 6 0 -1.657021 -0.520920 0.693293 13 6 0 -1.358112 -1.753044 1.046496 14 1 0 -2.688600 -0.236077 0.572928 15 1 0 -2.116582 -2.491594 1.223721 16 1 0 -0.340887 -2.074232 1.176758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316138 0.000000 3 H 1.076931 2.072573 0.000000 4 H 2.092545 1.074647 3.042219 0.000000 5 H 2.091898 1.073382 2.416154 1.824694 0.000000 6 C 1.508896 2.505229 2.199105 2.763470 3.486358 7 H 2.138066 2.634197 3.073476 2.445874 3.704913 8 H 2.138751 3.225258 2.522536 3.546614 4.127312 9 C 2.528666 3.542369 2.873663 3.829417 4.419844 10 H 2.751834 3.919008 2.668472 4.448817 4.629954 11 H 2.741224 3.440913 3.185653 3.624972 4.251181 12 C 3.864020 4.832381 4.265459 4.917503 5.794248 13 C 4.832393 5.936137 5.021163 6.128556 6.852074 14 H 4.265323 5.021003 4.876067 4.871076 6.044276 15 H 5.794264 6.852066 6.044433 6.946205 7.808220 16 H 4.917603 6.128642 4.871329 6.495496 6.946295 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085553 1.752649 0.000000 9 C 1.552880 2.169713 2.156590 0.000000 10 H 2.169705 3.058967 2.496066 1.084768 0.000000 11 H 2.156568 2.496084 3.040899 1.085545 1.752650 12 C 2.528702 2.751824 2.741337 1.508918 2.138102 13 C 3.542366 3.918949 3.440955 2.505245 2.634240 14 H 2.873571 2.668317 3.185616 2.199104 3.073499 15 H 4.419858 4.629908 4.251251 3.486385 3.704953 16 H 3.829489 4.448837 3.625131 2.763462 2.445880 11 12 13 14 15 11 H 0.000000 12 C 2.138742 0.000000 13 C 3.225282 1.316141 0.000000 14 H 2.522572 1.076930 2.072595 0.000000 15 H 4.127345 2.091915 1.073379 2.416214 0.000000 16 H 3.546557 2.092540 1.074653 3.042233 1.824689 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 1.870250 -0.454081 -0.169176 2 6 0 2.956350 0.218895 0.146591 3 1 0 1.890327 -1.530820 -0.165900 4 1 0 2.975083 1.293352 0.154187 5 1 0 3.873027 -0.274751 0.407678 6 6 0 0.543961 0.169984 -0.527324 7 1 0 0.649485 1.247025 -0.601951 8 1 0 0.210203 -0.196906 -1.492944 9 6 0 -0.543958 -0.170060 0.527304 10 1 0 -0.649504 -1.247102 0.601892 11 1 0 -0.210164 0.196797 1.492915 12 6 0 -1.870251 0.454094 0.169236 13 6 0 -2.956360 -0.218827 -0.146629 14 1 0 -1.890187 1.530834 0.165799 15 1 0 -3.873032 0.274837 -0.407686 16 1 0 -2.975193 -1.293289 -0.153998 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9060376 1.3638218 1.3465892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0935805247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000576 0.000010 0.000012 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535288 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007136 -0.000014532 -0.000006781 2 6 0.000011232 0.000017353 -0.000005679 3 1 0.000001449 -0.000001738 0.000005058 4 1 -0.000004557 0.000001445 0.000002037 5 1 -0.000003647 -0.000000849 0.000002106 6 6 0.000007536 0.000006207 -0.000009257 7 1 0.000002387 -0.000006907 0.000008052 8 1 -0.000000457 -0.000004304 0.000000529 9 6 -0.000018688 -0.000013648 0.000019420 10 1 -0.000003615 0.000005496 -0.000005615 11 1 0.000002373 0.000010375 0.000003434 12 6 0.000020656 0.000007520 -0.000035992 13 6 -0.000006350 -0.000002524 0.000042254 14 1 -0.000002984 0.000001276 0.000004875 15 1 0.000000408 -0.000000937 -0.000009712 16 1 0.000001393 -0.000004236 -0.000014729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042254 RMS 0.000011413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016528 RMS 0.000005583 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.21D-07 DEPred=-1.52D-07 R= 7.97D-01 Trust test= 7.97D-01 RLast= 3.96D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00236 0.00242 0.01276 0.01955 Eigenvalues --- 0.02666 0.02689 0.02991 0.04113 0.04228 Eigenvalues --- 0.04629 0.05159 0.05424 0.08491 0.09061 Eigenvalues --- 0.12610 0.12663 0.14649 0.15921 0.15989 Eigenvalues --- 0.16008 0.16044 0.18273 0.18943 0.21058 Eigenvalues --- 0.21891 0.22923 0.25435 0.29163 0.34877 Eigenvalues --- 0.36851 0.37053 0.37227 0.37229 0.37230 Eigenvalues --- 0.37231 0.37247 0.37286 0.37355 0.38345 Eigenvalues --- 0.53914 0.64403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.26881905D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82866 0.14806 0.01883 0.00447 -0.00002 Iteration 1 RMS(Cart)= 0.00020274 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48714 0.00002 -0.00001 0.00003 0.00003 2.48717 R2 2.03510 0.00000 0.00002 -0.00001 0.00000 2.03511 R3 2.85140 0.00000 0.00003 -0.00005 -0.00002 2.85138 R4 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R5 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R6 2.04992 -0.00001 0.00001 -0.00002 -0.00002 2.04990 R7 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R8 2.93452 0.00000 -0.00004 0.00006 0.00002 2.93454 R9 2.04991 -0.00001 0.00001 -0.00003 -0.00002 2.04990 R10 2.05138 0.00001 0.00000 0.00002 0.00002 2.05140 R11 2.85144 -0.00001 0.00002 -0.00006 -0.00004 2.85141 R12 2.48715 0.00001 0.00000 0.00002 0.00002 2.48716 R13 2.03510 0.00000 0.00000 0.00000 0.00000 2.03511 R14 2.02839 0.00000 -0.00001 0.00001 0.00000 2.02839 R15 2.03080 0.00000 0.00001 -0.00001 0.00000 2.03080 A1 2.08877 0.00000 0.00000 -0.00001 -0.00001 2.08876 A2 2.17830 0.00001 0.00001 0.00003 0.00004 2.17833 A3 2.01598 -0.00001 -0.00001 -0.00002 -0.00003 2.01595 A4 2.12624 0.00000 0.00001 -0.00002 -0.00001 2.12623 A5 2.12697 0.00000 -0.00002 0.00004 0.00001 2.12699 A6 2.02997 0.00000 0.00001 -0.00002 0.00000 2.02997 A7 1.91928 0.00001 0.00001 0.00005 0.00006 1.91934 A8 1.91941 0.00000 0.00001 0.00001 0.00002 1.91943 A9 1.94339 0.00000 -0.00003 0.00004 0.00001 1.94340 A10 1.87998 0.00000 -0.00004 0.00006 0.00003 1.88001 A11 1.90953 -0.00001 0.00001 -0.00008 -0.00007 1.90945 A12 1.89094 0.00000 0.00004 -0.00009 -0.00004 1.89090 A13 1.90952 0.00000 0.00003 -0.00010 -0.00007 1.90944 A14 1.89092 0.00000 0.00004 -0.00006 -0.00002 1.89090 A15 1.94341 -0.00001 -0.00004 0.00003 -0.00001 1.94340 A16 1.88000 0.00000 -0.00002 0.00002 0.00000 1.88000 A17 1.91930 0.00001 -0.00003 0.00006 0.00004 1.91934 A18 1.91938 0.00001 0.00002 0.00004 0.00007 1.91945 A19 2.17828 0.00001 -0.00002 0.00008 0.00006 2.17835 A20 2.01595 0.00000 0.00001 -0.00003 -0.00002 2.01593 A21 2.08880 -0.00001 0.00001 -0.00005 -0.00004 2.08877 A22 2.12700 0.00000 -0.00002 0.00002 0.00000 2.12700 A23 2.12622 0.00000 0.00000 0.00000 0.00000 2.12621 A24 2.02996 0.00000 0.00002 -0.00001 0.00000 2.02997 D1 3.14123 0.00000 0.00003 0.00011 0.00015 3.14137 D2 0.00309 0.00000 0.00002 0.00002 0.00004 0.00313 D3 -0.01902 0.00000 -0.00005 -0.00002 -0.00007 -0.01909 D4 3.12603 0.00000 -0.00007 -0.00011 -0.00018 3.12585 D5 0.11789 0.00000 0.00022 0.00010 0.00032 0.11821 D6 2.18536 0.00000 0.00018 0.00022 0.00040 2.18576 D7 -2.00161 0.00000 0.00022 0.00014 0.00036 -2.00125 D8 -3.04166 0.00000 0.00014 -0.00003 0.00011 -3.04155 D9 -0.97419 0.00000 0.00010 0.00009 0.00019 -0.97399 D10 1.12202 0.00000 0.00014 0.00002 0.00016 1.12218 D11 -1.01647 0.00000 -0.00001 0.00009 0.00008 -1.01638 D12 1.02860 0.00000 0.00000 0.00003 0.00003 1.02864 D13 3.14151 0.00000 0.00003 0.00006 0.00010 -3.14158 D14 3.14155 0.00000 -0.00001 0.00006 0.00005 -3.14159 D15 -1.09657 0.00000 0.00001 -0.00001 0.00000 -1.09657 D16 1.01634 0.00000 0.00003 0.00003 0.00006 1.01640 D17 1.09648 0.00000 0.00000 0.00008 0.00008 1.09656 D18 3.14155 0.00000 0.00002 0.00001 0.00003 3.14158 D19 -1.02873 0.00000 0.00005 0.00004 0.00009 -1.02863 D20 2.00152 0.00000 -0.00038 0.00014 -0.00023 2.00129 D21 -1.12177 -0.00001 -0.00043 -0.00004 -0.00048 -1.12225 D22 -0.11799 0.00000 -0.00036 0.00021 -0.00016 -0.11815 D23 3.04189 0.00000 -0.00042 0.00002 -0.00040 3.04149 D24 -2.18548 0.00000 -0.00034 0.00011 -0.00022 -2.18571 D25 0.97440 0.00000 -0.00039 -0.00007 -0.00047 0.97394 D26 -3.12599 0.00001 0.00005 0.00007 0.00012 -3.12587 D27 0.01944 -0.00002 -0.00014 -0.00028 -0.00042 0.01902 D28 -0.00340 0.00001 0.00010 0.00027 0.00037 -0.00303 D29 -3.14116 -0.00001 -0.00008 -0.00008 -0.00016 -3.14132 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-1.360587D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0769 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6777 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.8071 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.5073 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8244 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8665 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3089 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9664 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9742 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.3479 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7149 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4078 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.343 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4072 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3418 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3491 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7158 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9678 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9724 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.8065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5056 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8682 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8232 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3083 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 179.979 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.1768 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -1.0897 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.1082 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 6.7544 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 125.212 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -114.684 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -174.2743 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -55.8167 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 64.2873 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.2392 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 58.9346 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -180.0046 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0025 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8286 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2322 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8238 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9976 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9416 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 114.6788 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -64.2729 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -6.7606 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 174.2877 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -125.219 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 55.8292 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.1061 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 1.1137 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.195 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9752 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321329 2.083745 -1.364012 2 6 0 0.022360 3.315827 -1.717300 3 1 0 1.352942 1.798935 -1.243855 4 1 0 -0.994880 3.637049 -1.847317 5 1 0 0.780816 4.054401 -1.894504 6 6 0 -0.689293 0.999847 -1.080151 7 1 0 -1.686503 1.350005 -1.324455 8 1 0 -0.484020 0.130632 -1.697205 9 6 0 -0.646317 0.562916 0.409373 10 1 0 0.350884 0.212719 0.653655 11 1 0 -0.851547 1.432146 1.026405 12 6 0 -1.657021 -0.520920 0.693293 13 6 0 -1.358112 -1.753044 1.046496 14 1 0 -2.688600 -0.236077 0.572928 15 1 0 -2.116582 -2.491594 1.223721 16 1 0 -0.340887 -2.074232 1.176758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316138 0.000000 3 H 1.076931 2.072573 0.000000 4 H 2.092545 1.074647 3.042219 0.000000 5 H 2.091898 1.073382 2.416154 1.824694 0.000000 6 C 1.508896 2.505229 2.199105 2.763470 3.486358 7 H 2.138066 2.634197 3.073476 2.445874 3.704913 8 H 2.138751 3.225258 2.522536 3.546614 4.127312 9 C 2.528666 3.542369 2.873663 3.829417 4.419844 10 H 2.751834 3.919008 2.668472 4.448817 4.629954 11 H 2.741224 3.440913 3.185653 3.624972 4.251181 12 C 3.864020 4.832381 4.265459 4.917503 5.794248 13 C 4.832393 5.936137 5.021163 6.128556 6.852074 14 H 4.265323 5.021003 4.876067 4.871076 6.044276 15 H 5.794264 6.852066 6.044433 6.946205 7.808220 16 H 4.917603 6.128642 4.871329 6.495496 6.946295 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085553 1.752649 0.000000 9 C 1.552880 2.169713 2.156590 0.000000 10 H 2.169705 3.058967 2.496066 1.084768 0.000000 11 H 2.156568 2.496084 3.040899 1.085545 1.752650 12 C 2.528702 2.751824 2.741337 1.508918 2.138102 13 C 3.542366 3.918949 3.440955 2.505245 2.634240 14 H 2.873571 2.668317 3.185616 2.199104 3.073499 15 H 4.419858 4.629908 4.251251 3.486385 3.704953 16 H 3.829489 4.448837 3.625131 2.763462 2.445880 11 12 13 14 15 11 H 0.000000 12 C 2.138742 0.000000 13 C 3.225282 1.316141 0.000000 14 H 2.522572 1.076930 2.072595 0.000000 15 H 4.127345 2.091915 1.073379 2.416214 0.000000 16 H 3.546557 2.092540 1.074653 3.042233 1.824689 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 1.870250 -0.454081 -0.169176 2 6 0 2.956350 0.218895 0.146591 3 1 0 1.890327 -1.530820 -0.165900 4 1 0 2.975083 1.293352 0.154187 5 1 0 3.873027 -0.274751 0.407678 6 6 0 0.543961 0.169984 -0.527324 7 1 0 0.649485 1.247025 -0.601951 8 1 0 0.210203 -0.196906 -1.492944 9 6 0 -0.543958 -0.170060 0.527304 10 1 0 -0.649504 -1.247102 0.601892 11 1 0 -0.210164 0.196797 1.492915 12 6 0 -1.870251 0.454094 0.169236 13 6 0 -2.956360 -0.218827 -0.146629 14 1 0 -1.890187 1.530834 0.165799 15 1 0 -3.873032 0.274837 -0.407686 16 1 0 -2.975193 -1.293289 -0.153998 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9060376 1.3638218 1.3465892 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52796 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43785 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92873 Alpha virt. eigenvalues -- 0.94065 0.98692 0.99996 1.01561 1.01845 Alpha virt. eigenvalues -- 1.09461 1.10509 1.11893 1.12370 1.12456 Alpha virt. eigenvalues -- 1.19320 1.21502 1.27302 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81097 1.98570 2.16360 2.22780 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268838 0.544574 0.398239 -0.054803 -0.051142 0.273834 2 C 0.544574 5.195551 -0.040982 0.399803 0.396010 -0.080095 3 H 0.398239 -0.040982 0.459300 0.002310 -0.002115 -0.040145 4 H -0.054803 0.399803 0.002310 0.469528 -0.021669 -0.001950 5 H -0.051142 0.396010 -0.002115 -0.021669 0.466155 0.002628 6 C 0.273834 -0.080095 -0.040145 -0.001950 0.002628 5.462913 7 H -0.049637 0.001785 0.002211 0.002263 0.000055 0.391656 8 H -0.045511 0.000949 -0.000552 0.000058 -0.000059 0.382649 9 C -0.082164 0.000763 -0.000139 0.000056 -0.000070 0.234608 10 H -0.000105 0.000182 0.001403 0.000003 0.000000 -0.043496 11 H 0.000961 0.000917 0.000209 0.000061 -0.000010 -0.049129 12 C 0.004458 -0.000055 -0.000032 -0.000001 0.000001 -0.082153 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.000763 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 -0.000139 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C -0.049637 -0.045511 -0.082164 -0.000105 0.000961 0.004458 2 C 0.001785 0.000949 0.000763 0.000182 0.000917 -0.000055 3 H 0.002211 -0.000552 -0.000139 0.001403 0.000209 -0.000032 4 H 0.002263 0.000058 0.000056 0.000003 0.000061 -0.000001 5 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 6 C 0.391656 0.382649 0.234608 -0.043496 -0.049129 -0.082153 7 H 0.499274 -0.022576 -0.043495 0.002813 -0.001045 -0.000106 8 H -0.022576 0.500984 -0.049125 -0.001045 0.003367 0.000961 9 C -0.043495 -0.049125 5.462905 0.391653 0.382646 0.273847 10 H 0.002813 -0.001045 0.391653 0.499273 -0.022575 -0.049630 11 H -0.001045 0.003367 0.382646 -0.022575 0.500992 -0.045515 12 C -0.000106 0.000961 0.273847 -0.049630 -0.045515 5.268817 13 C 0.000182 0.000917 -0.080096 0.001785 0.000949 0.544572 14 H 0.001404 0.000209 -0.040147 0.002211 -0.000551 0.398237 15 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051139 16 H 0.000003 0.000061 -0.001950 0.002263 0.000058 -0.054805 13 14 15 16 1 C -0.000055 -0.000032 0.000001 -0.000001 2 C 0.000000 0.000002 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000763 -0.000139 -0.000070 0.000056 7 H 0.000182 0.001404 0.000000 0.000003 8 H 0.000917 0.000209 -0.000010 0.000061 9 C -0.080096 -0.040147 0.002628 -0.001950 10 H 0.001785 0.002211 0.000055 0.002263 11 H 0.000949 -0.000551 -0.000059 0.000058 12 C 0.544572 0.398237 -0.051139 -0.054805 13 C 5.195553 -0.040979 0.396008 0.399803 14 H -0.040979 0.459303 -0.002115 0.002310 15 H 0.396008 -0.002115 0.466152 -0.021669 16 H 0.399803 0.002310 -0.021669 0.469532 Mulliken charges: 1 1 C -0.207454 2 C -0.419404 3 H 0.220292 4 H 0.204342 5 H 0.210216 6 C -0.451929 7 H 0.215213 8 H 0.228724 9 C -0.451919 10 H 0.215211 11 H 0.228724 12 C -0.207458 13 C -0.419404 14 H 0.220289 15 H 0.210218 16 H 0.204340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012838 2 C -0.004846 6 C -0.007993 9 C -0.007984 12 C 0.012831 13 C -0.004846 Electronic spatial extent (au): = 910.2896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8989 YY= -36.1947 ZZ= -42.0927 XY= 0.0375 XZ= 1.6262 YZ= 0.2396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1632 YY= 2.8674 ZZ= -3.0306 XY= 0.0375 XZ= 1.6262 YZ= 0.2396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= 0.0001 ZZZ= -0.0001 XYY= 0.0002 XXY= -0.0009 XXZ= 0.0014 XZZ= 0.0004 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1596 YYYY= -93.2287 ZZZZ= -87.8111 XXXY= -3.9069 XXXZ= 36.2121 YYYX= 1.7141 YYYZ= 0.1311 ZZZX= 1.0217 ZZZY= 1.3283 XXYY= -183.2082 XXZZ= -217.9011 YYZZ= -33.4086 XXYZ= -1.2285 YYXZ= 0.6176 ZZXY= 0.2030 N-N= 2.130935805247D+02 E-N=-9.643621258954D+02 KE= 2.312828631950D+02 1\1\GINC-DYN1179-232\FOpt\RHF\3-21G\C6H10\PG1910\03-Feb-2014\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,0.3213286018,2. 0837452986,-1.3640115054\C,0.0223601164,3.3158267495,-1.717299548\H,1. 3529415543,1.798934827,-1.243854732\H,-0.9948803291,3.6370491821,-1.84 73170571\H,0.7808158924,4.0544014848,-1.8945037441\C,-0.6892926331,0.9 998465267,-1.0801513019\H,-1.6865026721,1.350004798,-1.3244547528\H,-0 .4840202329,0.130631875,-1.6972051072\C,-0.6463170132,0.562916354,0.40 93727897\H,0.3508838454,0.2127194704,0.6536546262\H,-0.851547466,1.432 1455343,1.0264046995\C,-1.6570208528,-0.5209203072,0.6932926706\C,-1.3 581124049,-1.7530437236,1.0464964061\H,-2.6885998257,-0.2360772459,0.5 729279808\H,-2.1165823266,-2.4915940396,1.2237213416\H,-0.3408866938,- 2.0742319842,1.1767582943\\Version=EM64M-G09RevD.01\State=1-A\HF=-231. 6925353\RMSD=3.977e-09\RMSF=1.141e-05\Dipole=0.0000098,0.0000163,0.000 0141\Quadrupole=1.9414565,0.7255898,-2.6670463,-0.4658506,0.2864453,-0 .5558413\PG=C01 [X(C6H10)]\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 2 minutes 32.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 12:49:00 2014.