Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-568.inp" -scrdir="/Users/pah111/Documents/Physical computational/" 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= 592. 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 21-Oct-2013 ****************************************** %chk=Hexadiene_3-21G_gauche.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; ---------------- Hexadiene gauche ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.25062 0.5335 0. H -4.32062 0.53351 0. C -2.73728 1.25946 1.2574 H -1.66728 1.25775 1.25838 H -3.09555 0.75619 2.13106 C -2.73728 1.25946 -1.2574 H -1.66728 1.25977 -1.25722 H -3.09364 0.75484 -2.13106 C -3.25104 2.71123 -1.25768 H -3.28119 3.07871 -2.26214 H -4.23444 2.74164 -0.83709 C -2.30603 3.59034 -0.4176 H -1.39903 3.05627 -0.22518 C -2.98627 3.94471 0.9178 H -2.38372 3.59345 1.72925 H -3.94935 3.48055 0.9617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 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) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.4713 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,3,5) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -60.1111 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 179.8889 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 179.9786 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -60.0214 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 59.9786 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 59.9786 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 179.9786 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -60.0214 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -155.3489 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -35.3489 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 84.6511 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 84.6512 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -155.3489 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -35.3489 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -35.3489 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 84.6511 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -155.3489 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 13.4619 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -106.5381 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -106.5381 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 133.4619 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 133.4619 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 13.4619 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 121.2202 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.2202 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 1.2202 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -118.7798 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 -3.250620 0.533499 0.000000 2 1 0 -4.320620 0.533512 0.000000 3 6 0 -2.737278 1.259455 1.257405 4 1 0 -1.667280 1.257748 1.258383 5 1 0 -3.095547 0.756187 2.131055 6 6 0 -2.737278 1.259455 -1.257405 7 1 0 -1.667278 1.259768 -1.257216 8 1 0 -3.093643 0.754839 -2.131056 9 6 0 -3.251036 2.711231 -1.257677 10 1 0 -3.281193 3.078711 -2.262141 11 1 0 -4.234439 2.741642 -0.837089 12 6 0 -2.306026 3.590339 -0.417603 13 1 0 -1.399031 3.056268 -0.225176 14 6 0 -2.986266 3.944711 0.917797 15 1 0 -2.383724 3.593448 1.729252 16 1 0 -3.949349 3.480553 0.961697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.148263 0.000000 4 H 2.148263 3.024609 1.070000 0.000000 5 H 2.148263 2.468154 1.070000 1.747303 0.000000 6 C 1.540000 2.148263 2.514810 2.733878 3.444314 7 H 2.148263 3.024610 2.732804 2.515600 3.711324 8 H 2.148263 2.468979 3.444314 3.711567 4.262112 9 C 2.514810 2.732804 2.949108 3.309298 3.915339 10 H 3.405338 3.560299 3.999093 4.279570 4.972802 11 H 2.558225 2.363045 2.970736 3.630875 3.748198 12 C 3.226596 3.684722 2.902525 2.942432 3.892482 13 H 3.137428 3.866612 2.686539 2.346824 3.704101 14 C 3.542401 3.776127 2.718074 3.012556 3.413301 15 H 3.620098 4.013114 2.407314 2.488072 2.952657 16 H 3.177768 3.122139 2.547515 3.199488 3.085214 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 2.631188 2.335111 1.070000 0.000000 11 H 2.148263 2.993789 2.631188 1.070000 1.747303 12 C 2.514809 2.558224 3.405338 1.540000 2.148263 13 H 2.466767 2.089133 3.435210 2.148263 2.773494 14 C 3.464693 3.698558 4.413878 2.514809 3.308919 15 H 3.806920 3.857246 4.843930 3.232999 4.123302 16 H 3.365532 3.881148 4.210329 2.450534 3.316782 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.917699 1.070000 0.000000 14 C 2.466767 1.540000 2.148263 0.000000 15 H 3.276709 2.148263 2.253435 1.070000 0.000000 16 H 1.965426 2.148263 2.844786 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623205 0.409708 -0.237783 2 1 0 -1.717000 0.375024 -1.303100 3 6 0 -0.634479 1.523322 0.154498 4 1 0 -0.542161 1.559287 1.219901 5 1 0 -0.996422 2.464226 -0.204107 6 6 0 -1.100888 -0.944873 0.275923 7 1 0 -1.006739 -0.910065 1.341204 8 1 0 -1.788046 -1.718566 0.003687 9 6 0 0.274920 -1.236013 -0.351765 10 1 0 0.445648 -2.292247 -0.362702 11 1 0 0.296473 -0.860840 -1.353604 12 6 0 1.373985 -0.546931 0.478188 13 1 0 0.966478 -0.227793 1.414665 14 6 0 1.908853 0.674732 -0.291914 15 1 0 1.768382 1.557024 0.296923 16 1 0 1.378274 0.774274 -1.215752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7115750 3.3479162 2.2693528 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 225.2462897240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.24D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724486. 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) = -231.460392357 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0032 ********************************************************************** 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 -- -11.20175 -11.20067 -11.19317 -11.18952 -11.17584 Alpha occ. eigenvalues -- -11.17548 -1.10625 -1.01226 -0.96142 -0.86257 Alpha occ. eigenvalues -- -0.78368 -0.77580 -0.63851 -0.60613 -0.59828 Alpha occ. eigenvalues -- -0.57513 -0.53192 -0.50035 -0.49669 -0.48291 Alpha occ. eigenvalues -- -0.45524 -0.35534 -0.30472 Alpha virt. eigenvalues -- 0.07006 0.09867 0.26095 0.27510 0.30006 Alpha virt. eigenvalues -- 0.31781 0.32937 0.34341 0.36438 0.37739 Alpha virt. eigenvalues -- 0.38940 0.39804 0.43356 0.45150 0.46861 Alpha virt. eigenvalues -- 0.52246 0.53576 0.89691 0.92817 0.94720 Alpha virt. eigenvalues -- 0.97333 0.99551 1.01421 1.02080 1.03778 Alpha virt. eigenvalues -- 1.05112 1.06645 1.08827 1.10211 1.12888 Alpha virt. eigenvalues -- 1.16392 1.18466 1.21879 1.25632 1.30461 Alpha virt. eigenvalues -- 1.33486 1.36169 1.38490 1.39680 1.41032 Alpha virt. eigenvalues -- 1.42353 1.45449 1.46196 1.48268 1.53094 Alpha virt. eigenvalues -- 1.76716 1.94027 2.07668 2.27383 2.55000 Alpha virt. eigenvalues -- 2.59753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388543 0.375987 0.466218 -0.052741 -0.043719 0.275183 2 H 0.375987 0.516212 -0.051636 0.003349 -0.002684 -0.062234 3 C 0.466218 -0.051636 5.430931 0.366591 0.368290 -0.105734 4 H -0.052741 0.003349 0.366591 0.513751 -0.036657 -0.002631 5 H -0.043719 -0.002684 0.368290 -0.036657 0.491521 0.003796 6 C 0.275183 -0.062234 -0.105734 -0.002631 0.003796 5.552082 7 H -0.041928 0.003272 -0.002835 0.002786 -0.000047 0.381755 8 H -0.040687 -0.001700 0.003875 -0.000064 -0.000064 0.387432 9 C -0.089505 0.002251 -0.015243 0.000467 -0.000096 0.213604 10 H 0.003529 -0.000168 0.000515 -0.000020 0.000002 -0.042663 11 H -0.003173 0.003489 -0.000027 0.000089 -0.000043 -0.041922 12 C -0.005777 -0.000184 -0.013727 -0.001801 0.000346 -0.083434 13 H 0.000275 0.000037 0.000190 0.001163 -0.000010 -0.000796 14 C -0.004613 -0.000187 -0.013497 -0.002050 0.000764 0.001035 15 H 0.000098 -0.000001 0.000105 -0.000745 -0.000225 -0.000489 16 H 0.001023 0.000211 0.004412 0.000180 -0.000148 -0.000009 7 8 9 10 11 12 1 C -0.041928 -0.040687 -0.089505 0.003529 -0.003173 -0.005777 2 H 0.003272 -0.001700 0.002251 -0.000168 0.003489 -0.000184 3 C -0.002835 0.003875 -0.015243 0.000515 -0.000027 -0.013727 4 H 0.002786 -0.000064 0.000467 -0.000020 0.000089 -0.001801 5 H -0.000047 -0.000064 -0.000096 0.000002 -0.000043 0.000346 6 C 0.381755 0.387432 0.213604 -0.042663 -0.041922 -0.083434 7 H 0.497831 -0.020656 -0.045409 0.000100 0.003187 -0.006782 8 H -0.020656 0.479898 -0.041009 -0.002890 0.000739 0.003158 9 C -0.045409 -0.041009 5.536029 0.374949 0.386753 0.263908 10 H 0.000100 -0.002890 0.374949 0.501701 -0.025375 -0.046032 11 H 0.003187 0.000739 0.386753 -0.025375 0.501091 -0.044773 12 C -0.006782 0.003158 0.263908 -0.046032 -0.044773 5.440619 13 H 0.005162 -0.000001 -0.063060 0.000901 0.003657 0.376975 14 C -0.000304 -0.000037 -0.092913 0.004111 -0.012552 0.461732 15 H 0.000014 0.000005 0.005918 -0.000107 0.000475 -0.051381 16 H 0.000035 0.000008 -0.006552 0.000260 0.004412 -0.053781 13 14 15 16 1 C 0.000275 -0.004613 0.000098 0.001023 2 H 0.000037 -0.000187 -0.000001 0.000211 3 C 0.000190 -0.013497 0.000105 0.004412 4 H 0.001163 -0.002050 -0.000745 0.000180 5 H -0.000010 0.000764 -0.000225 -0.000148 6 C -0.000796 0.001035 -0.000489 -0.000009 7 H 0.005162 -0.000304 0.000014 0.000035 8 H -0.000001 -0.000037 0.000005 0.000008 9 C -0.063060 -0.092913 0.005918 -0.006552 10 H 0.000901 0.004111 -0.000107 0.000260 11 H 0.003657 -0.012552 0.000475 0.004412 12 C 0.376975 0.461732 -0.051381 -0.053781 13 H 0.494385 -0.049819 -0.001317 0.004307 14 C -0.049819 5.385595 0.365525 0.368904 15 H -0.001317 0.365525 0.501919 -0.038919 16 H 0.004307 0.368904 -0.038919 0.492024 Mulliken charges: 1 1 C -0.228715 2 H 0.213985 3 C -0.438428 4 H 0.208331 5 H 0.218971 6 C -0.474975 7 H 0.223820 8 H 0.231992 9 C -0.430092 10 H 0.231188 11 H 0.223974 12 C -0.239067 13 H 0.227951 14 C -0.411694 15 H 0.219123 16 H 0.223635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014730 3 C -0.011126 6 C -0.019163 9 C 0.025070 12 C -0.011116 14 C 0.031065 Electronic spatial extent (au): = 604.2690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1589 Y= 0.1298 Z= -0.0104 Tot= 1.1662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3441 YY= -38.3718 ZZ= -38.1155 XY= 1.6831 XZ= 0.9223 YZ= 0.7935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0670 YY= 2.9053 ZZ= 3.1616 XY= 1.6831 XZ= 0.9223 YZ= 0.7935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9476 YYY= 1.9843 ZZZ= 0.2457 XYY= -2.8257 XXY= -2.6883 XXZ= -1.6282 XZZ= -1.9781 YZZ= 1.0759 YYZ= 0.0411 XYZ= 1.4202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.9049 YYYY= -300.3756 ZZZZ= -97.9995 XXXY= 10.1536 XXXZ= 5.8833 YYYX= 0.0560 YYYZ= 2.7811 ZZZX= 0.6991 ZZZY= 1.5462 XXYY= -128.6490 XXZZ= -92.6631 YYZZ= -71.5358 XXYZ= 2.1609 YYXZ= 1.7643 ZZXY= 1.2522 N-N= 2.252462897240D+02 E-N=-9.877746772700D+02 KE= 2.307285459654D+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 0.026539143 0.140340527 0.080418084 2 1 -0.011151120 -0.027975493 -0.000388623 3 6 -0.014240165 -0.142651555 -0.088261502 4 1 0.008865140 0.023789287 0.002477383 5 1 -0.014439563 0.018743069 0.018929617 6 6 0.000655716 -0.030053103 0.008899971 7 1 0.009223175 -0.002322308 -0.005083874 8 1 -0.000305685 -0.003216396 -0.010894283 9 6 0.013891306 0.033719704 -0.017323091 10 1 -0.004052094 -0.002694088 -0.014158263 11 1 -0.008311470 0.003241899 -0.003474662 12 6 -0.100695441 -0.021216192 0.142139023 13 1 0.026899768 0.030403618 -0.012553554 14 6 0.076810418 -0.087130204 -0.121282505 15 1 0.009491672 0.035261606 0.018262666 16 1 -0.019180799 0.031759630 0.002293612 ------------------------------------------------------------------- Cartesian Forces: Max 0.142651555 RMS 0.050971359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121619789 RMS 0.028542994 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11123 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.65446341D-01 EMin= 2.36824058D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.17572682 RMS(Int)= 0.01009390 Iteration 2 RMS(Cart)= 0.01161065 RMS(Int)= 0.00219365 Iteration 3 RMS(Cart)= 0.00011666 RMS(Int)= 0.00219160 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00219160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01115 0.00000 0.01135 0.01135 2.03335 R2 2.91018 -0.10839 0.00000 -0.13160 -0.13160 2.77857 R3 2.91018 0.00646 0.00000 0.00784 0.00784 2.91802 R4 2.02201 0.00883 0.00000 0.00898 0.00898 2.03099 R5 2.02201 0.01148 0.00000 0.01168 0.01168 2.03368 R6 2.02201 0.00922 0.00000 0.00938 0.00938 2.03139 R7 2.02201 0.01051 0.00000 0.01070 0.01070 2.03270 R8 2.91018 0.02373 0.00000 0.02881 0.02881 2.93899 R9 2.02201 0.01248 0.00000 0.01270 0.01270 2.03471 R10 2.02201 0.00637 0.00000 0.00648 0.00648 2.02848 R11 2.91018 0.00541 0.00000 0.00657 0.00657 2.91675 R12 2.02201 0.00537 0.00000 0.00546 0.00546 2.02747 R13 2.91018 -0.12162 0.00000 -0.14767 -0.14767 2.76251 R14 2.02201 0.00762 0.00000 0.00775 0.00775 2.02976 R15 2.02201 0.00358 0.00000 0.00364 0.00364 2.02565 A1 1.91063 -0.00468 0.00000 0.01446 0.01130 1.92194 A2 1.91063 -0.00560 0.00000 0.01038 0.00728 1.91791 A3 1.91063 0.06571 0.00000 0.09754 0.09532 2.00596 A4 1.91063 0.02880 0.00000 0.05751 0.05464 1.96528 A5 1.91063 0.03396 0.00000 0.06618 0.06333 1.97396 A6 1.91063 0.00077 0.00000 0.01948 0.01476 1.92539 A7 1.91063 -0.00524 0.00000 -0.00241 -0.00285 1.90779 A8 1.91063 -0.00763 0.00000 -0.01247 -0.01219 1.89844 A9 1.91063 0.02638 0.00000 0.03923 0.03914 1.94977 A10 1.91063 0.00093 0.00000 -0.00447 -0.00456 1.90608 A11 1.91063 -0.00088 0.00000 0.00443 0.00410 1.91474 A12 1.91063 -0.01356 0.00000 -0.02433 -0.02418 1.88645 A13 1.91063 -0.01247 0.00000 -0.02206 -0.02207 1.88856 A14 1.91063 -0.00262 0.00000 -0.00089 -0.00110 1.90953 A15 1.91063 0.02272 0.00000 0.03395 0.03391 1.94455 A16 1.91063 0.00049 0.00000 -0.00477 -0.00489 1.90574 A17 1.91063 -0.00335 0.00000 -0.00325 -0.00304 1.90759 A18 1.91063 -0.00476 0.00000 -0.00299 -0.00317 1.90746 A19 1.91063 0.00981 0.00000 0.04291 0.03943 1.95007 A20 1.91063 0.06527 0.00000 0.09883 0.09551 2.00614 A21 1.91063 -0.01115 0.00000 0.00410 -0.00146 1.90918 A22 1.91063 0.04083 0.00000 0.08219 0.07648 1.98711 A23 1.91063 0.03945 0.00000 0.07988 0.07416 1.98479 A24 1.91063 0.00780 0.00000 0.04021 0.03135 1.94198 D1 3.13965 0.00289 0.00000 0.00413 0.00517 -3.13836 D2 1.04526 -0.03648 0.00000 -0.09547 -0.09790 0.94736 D3 -1.04914 0.03341 0.00000 0.08543 0.08786 -0.96128 D4 3.13965 -0.00597 0.00000 -0.01417 -0.01521 3.12445 D5 3.14122 0.01740 0.00000 0.04193 0.04246 -3.09951 D6 -1.04757 0.01065 0.00000 0.02735 0.02788 -1.01969 D7 1.04682 0.00553 0.00000 0.01395 0.01440 1.06122 D8 1.04682 -0.01367 0.00000 -0.04187 -0.04234 1.00448 D9 3.14122 -0.02042 0.00000 -0.05645 -0.05692 3.08430 D10 -1.04757 -0.02554 0.00000 -0.06985 -0.07040 -1.11797 D11 -2.71135 0.00851 0.00000 0.02208 0.02215 -2.68920 D12 -0.61695 -0.00013 0.00000 0.00219 0.00236 -0.61459 D13 1.47744 0.00634 0.00000 0.01878 0.01906 1.49650 D14 1.47744 -0.00069 0.00000 -0.00171 -0.00190 1.47554 D15 -2.71135 -0.00933 0.00000 -0.02160 -0.02168 -2.73303 D16 -0.61695 -0.00286 0.00000 -0.00501 -0.00498 -0.62194 D17 -0.61695 0.00702 0.00000 0.01594 0.01575 -0.60121 D18 1.47744 -0.00162 0.00000 -0.00395 -0.00404 1.47340 D19 -2.71135 0.00485 0.00000 0.01264 0.01266 -2.69869 D20 0.23495 0.01298 0.00000 0.03899 0.04034 0.27530 D21 -1.85944 -0.01935 0.00000 -0.05283 -0.05417 -1.91361 D22 -1.85944 0.01639 0.00000 0.04721 0.04851 -1.81093 D23 2.32935 -0.01593 0.00000 -0.04461 -0.04600 2.28335 D24 2.32935 0.02076 0.00000 0.05687 0.05825 2.38760 D25 0.23495 -0.01157 0.00000 -0.03495 -0.03626 0.19869 D26 2.11569 0.05344 0.00000 0.13695 0.14006 2.25575 D27 0.02130 -0.00527 0.00000 -0.01155 -0.01464 0.00666 D28 0.02130 0.00828 0.00000 0.02136 0.02445 0.04575 D29 -2.07310 -0.05043 0.00000 -0.12714 -0.13025 -2.20335 Item Value Threshold Converged? Maximum Force 0.121620 0.000450 NO RMS Force 0.028543 0.000300 NO Maximum Displacement 0.737114 0.001800 NO RMS Displacement 0.172929 0.001200 NO Predicted change in Energy=-7.984385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.232267 0.467134 -0.010211 2 1 0 -4.307127 0.418410 -0.019543 3 6 0 -2.760441 0.979533 1.284694 4 1 0 -1.689095 1.047656 1.336397 5 1 0 -3.140301 0.421994 2.123156 6 6 0 -2.731274 1.251572 -1.242308 7 1 0 -1.656337 1.258360 -1.246353 8 1 0 -3.085468 0.761714 -2.132045 9 6 0 -3.264971 2.712356 -1.250402 10 1 0 -3.292830 3.054689 -2.270871 11 1 0 -4.258554 2.731355 -0.844596 12 6 0 -2.358306 3.648170 -0.423036 13 1 0 -1.403034 3.202049 -0.224220 14 6 0 -2.942412 4.122970 0.830123 15 1 0 -2.307839 3.983512 1.685439 16 1 0 -3.930356 3.749893 1.014002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076004 0.000000 3 C 1.470358 2.099555 0.000000 4 H 2.128788 3.014733 1.074754 0.000000 5 H 2.135825 2.439806 1.076179 1.765344 0.000000 6 C 1.544151 2.161626 2.541771 2.788806 3.490251 7 H 2.153518 3.039287 2.775426 2.591537 3.775612 8 H 2.147210 2.464340 3.439069 3.749895 4.269093 9 C 2.565183 2.804156 3.111902 3.456318 4.079484 10 H 3.436523 3.612097 4.151115 4.428603 5.124628 11 H 2.622244 2.456174 3.138009 3.767452 3.923161 12 C 3.324639 3.793687 3.193693 3.210314 4.183637 13 H 3.297219 4.027939 3.009809 2.675587 4.031993 14 C 3.762355 4.038334 3.181343 3.359266 3.925342 15 H 4.011821 4.428777 3.064202 3.020583 3.683612 16 H 3.508967 3.508411 3.019415 3.525517 3.595736 6 7 8 9 10 6 C 0.000000 7 H 1.074965 0.000000 8 H 1.075661 1.753147 0.000000 9 C 1.555245 2.168368 2.148143 0.000000 10 H 2.150469 2.637147 2.306514 1.076720 0.000000 11 H 2.163450 3.017060 2.629285 1.073427 1.752548 12 C 2.560077 2.623319 3.432362 1.543478 2.154077 13 H 2.570035 2.210620 3.524998 2.181663 2.789592 14 C 3.547461 3.764536 4.482516 2.534257 3.298512 15 H 4.026723 4.055405 5.055480 3.339326 4.181543 16 H 3.573561 4.060554 4.420482 2.578128 3.417621 11 12 13 14 15 11 H 0.000000 12 C 2.151559 0.000000 13 H 2.959799 1.072891 0.000000 14 C 2.544308 1.461856 2.080726 0.000000 15 H 3.431364 2.135572 2.253032 1.074102 0.000000 16 H 2.144649 2.132315 2.867173 1.071928 1.771431 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 -1.717803 0.134723 -0.232734 2 1 0 -1.842792 0.060323 -1.298861 3 6 0 -1.142447 1.441301 0.119077 4 1 0 -0.997350 1.557207 1.177666 5 1 0 -1.705304 2.270115 -0.273886 6 6 0 -0.929506 -1.085748 0.290182 7 1 0 -0.846651 -1.023502 1.360140 8 1 0 -1.464362 -1.981460 0.028122 9 6 0 0.489168 -1.168180 -0.341764 10 1 0 0.804175 -2.197701 -0.328224 11 1 0 0.447397 -0.825295 -1.358096 12 6 0 1.506395 -0.313155 0.443415 13 1 0 1.133978 -0.043098 1.412677 14 6 0 1.968422 0.887540 -0.250764 15 1 0 1.894773 1.784064 0.336191 16 1 0 1.530768 1.020461 -1.220207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7801769 2.9149179 2.0613974 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 221.0121565425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.28D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996577 0.007109 0.004205 -0.082255 Ang= 9.48 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=4723985. 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) = -231.538188043 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0035 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 0.006744190 0.123387914 0.082592078 2 1 -0.004754650 -0.028229975 -0.004279231 3 6 0.000947432 -0.113726894 -0.087816392 4 1 0.003284821 0.023539209 0.003922723 5 1 -0.013372667 0.017945491 0.011131038 6 6 0.002869294 -0.021576539 0.007280494 7 1 0.006122542 -0.000476577 -0.004380057 8 1 0.001570331 -0.002464234 -0.006501862 9 6 0.012479351 0.023993925 -0.012774669 10 1 -0.003556124 -0.002308357 -0.008097099 11 1 -0.006484780 0.002461912 -0.002017065 12 6 -0.071199287 -0.018082477 0.129668316 13 1 0.020946641 0.024853837 -0.020080724 14 6 0.052858232 -0.086946596 -0.089904425 15 1 0.005534066 0.030017168 0.003957064 16 1 -0.013989391 0.027612193 -0.002700189 ------------------------------------------------------------------- Cartesian Forces: Max 0.129668316 RMS 0.043412946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103255947 RMS 0.021720974 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.78D-02 DEPred=-7.98D-02 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 5.0454D-01 1.2284D+00 Trust test= 9.74D-01 RLast= 4.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.584 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.30280017 RMS(Int)= 0.04137362 Iteration 2 RMS(Cart)= 0.05288238 RMS(Int)= 0.01208421 Iteration 3 RMS(Cart)= 0.00176699 RMS(Int)= 0.01201724 Iteration 4 RMS(Cart)= 0.00005540 RMS(Int)= 0.01201718 Iteration 5 RMS(Cart)= 0.00000235 RMS(Int)= 0.01201718 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.01201718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00607 0.02269 0.00000 0.02269 2.05605 R2 2.77857 -0.09219 -0.26321 0.00000 -0.26321 2.51536 R3 2.91802 -0.00489 0.01569 0.00000 0.01569 2.93371 R4 2.03099 0.00496 0.01797 0.00000 0.01797 2.04896 R5 2.03368 0.00410 0.02335 0.00000 0.02335 2.05703 R6 2.03139 0.00614 0.01877 0.00000 0.01877 2.05016 R7 2.03270 0.00598 0.02140 0.00000 0.02140 2.05410 R8 2.93899 0.00269 0.05762 0.00000 0.05762 2.99660 R9 2.03471 0.00703 0.02540 0.00000 0.02540 2.06010 R10 2.02848 0.00528 0.01295 0.00000 0.01295 2.04144 R11 2.91675 -0.00588 0.01314 0.00000 0.01314 2.92989 R12 2.02747 0.00459 0.01093 0.00000 0.01093 2.03840 R13 2.76251 -0.10326 -0.29534 0.00000 -0.29534 2.46717 R14 2.02976 0.00252 0.01550 0.00000 0.01550 2.04526 R15 2.02565 0.00282 0.00729 0.00000 0.00729 2.03294 A1 1.92194 0.00038 0.02261 0.00000 0.00522 1.92715 A2 1.91791 0.00006 0.01455 0.00000 -0.00284 1.91507 A3 2.00596 0.03261 0.19064 0.00000 0.17695 2.18290 A4 1.96528 0.02410 0.10929 0.00000 0.08950 2.05478 A5 1.97396 0.02278 0.12666 0.00000 0.10705 2.08102 A6 1.92539 0.00053 0.02951 0.00000 0.00436 1.92975 A7 1.90779 0.00177 -0.00569 0.00000 -0.00828 1.89951 A8 1.89844 0.00163 -0.02438 0.00000 -0.02269 1.87575 A9 1.94977 -0.00172 0.07827 0.00000 0.07761 2.02738 A10 1.90608 -0.00246 -0.00911 0.00000 -0.00967 1.89641 A11 1.91474 0.00183 0.00821 0.00000 0.00620 1.92094 A12 1.88645 -0.00113 -0.04836 0.00000 -0.04739 1.83906 A13 1.88856 -0.00201 -0.04415 0.00000 -0.04421 1.84435 A14 1.90953 0.00173 -0.00221 0.00000 -0.00351 1.90602 A15 1.94455 -0.00223 0.06783 0.00000 0.06757 2.01212 A16 1.90574 -0.00235 -0.00978 0.00000 -0.01052 1.89522 A17 1.90759 0.00469 -0.00608 0.00000 -0.00482 1.90277 A18 1.90746 0.00015 -0.00634 0.00000 -0.00742 1.90004 A19 1.95007 0.00566 0.07887 0.00000 0.05904 2.00911 A20 2.00614 0.03206 0.19102 0.00000 0.17050 2.17664 A21 1.90918 -0.00197 -0.00291 0.00000 -0.03120 1.87798 A22 1.98711 0.02396 0.15296 0.00000 0.11389 2.10100 A23 1.98479 0.02655 0.14831 0.00000 0.10919 2.09398 A24 1.94198 0.00305 0.06269 0.00000 0.01757 1.95955 D1 -3.13836 0.00627 0.01033 0.00000 0.01438 -3.12398 D2 0.94736 -0.03314 -0.19579 0.00000 -0.20550 0.74187 D3 -0.96128 0.03171 0.17571 0.00000 0.18542 -0.77586 D4 3.12445 -0.00771 -0.03041 0.00000 -0.03446 3.08999 D5 -3.09951 0.01216 0.08492 0.00000 0.08692 -3.01259 D6 -1.01969 0.01118 0.05575 0.00000 0.05781 -0.96188 D7 1.06122 0.00978 0.02880 0.00000 0.03043 1.09166 D8 1.00448 -0.01334 -0.08468 0.00000 -0.08647 0.91801 D9 3.08430 -0.01432 -0.11384 0.00000 -0.11558 2.96872 D10 -1.11797 -0.01572 -0.14080 0.00000 -0.14296 -1.26093 D11 -2.68920 0.00255 0.04429 0.00000 0.04463 -2.64457 D12 -0.61459 -0.00048 0.00472 0.00000 0.00572 -0.60887 D13 1.49650 -0.00058 0.03812 0.00000 0.03972 1.53622 D14 1.47554 0.00020 -0.00379 0.00000 -0.00487 1.47068 D15 -2.73303 -0.00282 -0.04336 0.00000 -0.04378 -2.77681 D16 -0.62194 -0.00292 -0.00997 0.00000 -0.00978 -0.63172 D17 -0.60121 0.00279 0.03150 0.00000 0.03031 -0.57089 D18 1.47340 -0.00023 -0.00807 0.00000 -0.00860 1.46480 D19 -2.69869 -0.00034 0.02532 0.00000 0.02540 -2.67329 D20 0.27530 0.01519 0.08069 0.00000 0.08702 0.36232 D21 -1.91361 -0.01322 -0.10834 0.00000 -0.11458 -2.02819 D22 -1.81093 0.01604 0.09703 0.00000 0.10306 -1.70786 D23 2.28335 -0.01236 -0.09200 0.00000 -0.09853 2.18482 D24 2.38760 0.01601 0.11649 0.00000 0.12299 2.51058 D25 0.19869 -0.01239 -0.07253 0.00000 -0.07861 0.12008 D26 2.25575 0.04114 0.28012 0.00000 0.28739 2.54314 D27 0.00666 -0.00976 -0.02928 0.00000 -0.04148 -0.03482 D28 0.04575 0.01000 0.04890 0.00000 0.06110 0.10685 D29 -2.20335 -0.04090 -0.26050 0.00000 -0.26776 -2.47111 Item Value Threshold Converged? Maximum Force 0.103256 0.000450 NO RMS Force 0.021721 0.000300 NO Maximum Displacement 1.274958 0.001800 NO RMS Displacement 0.317365 0.001200 NO Predicted change in Energy=-8.596854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189193 0.345719 0.006610 2 1 0 -4.268119 0.213592 -0.040618 3 6 0 -2.791408 0.469419 1.270819 4 1 0 -1.734029 0.624203 1.454168 5 1 0 -3.219390 -0.183813 2.029126 6 6 0 -2.719512 1.245103 -1.168386 7 1 0 -1.634865 1.260685 -1.185630 8 1 0 -3.075427 0.790875 -2.089545 9 6 0 -3.285131 2.726446 -1.184322 10 1 0 -3.308528 3.021486 -2.233537 11 1 0 -4.296412 2.724832 -0.804432 12 6 0 -2.451620 3.762201 -0.386630 13 1 0 -1.426693 3.480869 -0.202479 14 6 0 -2.878239 4.409273 0.663989 15 1 0 -2.197113 4.658191 1.467417 16 1 0 -3.884930 4.262282 1.013674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088012 0.000000 3 C 1.331074 1.991479 0.000000 4 H 2.071347 2.970622 1.084262 0.000000 5 H 2.090905 2.354061 1.088536 1.785991 0.000000 6 C 1.552453 2.175790 2.560581 2.869579 3.537762 7 H 2.162067 3.056385 2.828044 2.717255 3.864188 8 H 2.145920 2.440056 3.387631 3.792760 4.234878 9 C 2.663717 2.930659 3.371298 3.713082 4.335917 10 H 3.491738 3.689713 4.365887 4.671743 5.334059 11 H 2.746617 2.624984 3.414468 4.009953 4.201100 12 C 3.517244 4.001503 3.702027 3.708168 4.690029 13 H 3.602678 4.333013 3.619653 3.316546 4.650131 14 C 4.128113 4.475710 3.987259 4.032413 4.803792 15 H 4.659999 5.130078 4.235286 4.060502 4.980519 16 H 4.103376 4.201221 3.955720 4.249239 4.608888 6 7 8 9 10 6 C 0.000000 7 H 1.084896 0.000000 8 H 1.086983 1.764370 0.000000 9 C 1.585735 2.207223 2.147054 0.000000 10 H 2.153375 2.645691 2.247376 1.090159 0.000000 11 H 2.192869 3.061515 2.623454 1.080282 1.762458 12 C 2.649281 2.750104 3.481068 1.550433 2.166568 13 H 2.757355 2.437034 3.676331 2.233150 2.806694 14 C 3.659886 3.857548 4.551224 2.532533 3.241413 15 H 4.343906 4.347162 5.327245 3.456464 4.196559 16 H 3.901660 4.348484 4.726090 2.747679 3.523662 11 12 13 14 15 11 H 0.000000 12 C 2.157302 0.000000 13 H 3.028073 1.078672 0.000000 14 C 2.646662 1.305568 1.928649 0.000000 15 H 3.647771 2.074864 2.183618 1.082307 0.000000 16 H 2.416315 2.065263 2.851765 1.075785 1.792025 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 -1.814908 -0.030876 -0.205178 2 1 0 -1.997874 -0.190425 -1.265762 3 6 0 -1.765745 1.271180 0.066836 4 1 0 -1.571461 1.565399 1.092172 5 1 0 -2.494634 1.937739 -0.390689 6 6 0 -0.807676 -1.090098 0.317930 7 1 0 -0.735680 -1.002112 1.396853 8 1 0 -1.209468 -2.070456 0.075048 9 6 0 0.640025 -1.057290 -0.328321 10 1 0 1.010911 -2.080877 -0.272089 11 1 0 0.558631 -0.777175 -1.368474 12 6 0 1.654479 -0.113337 0.367149 13 1 0 1.412717 0.148277 1.385305 14 6 0 2.198855 0.933913 -0.190909 15 1 0 2.421503 1.814301 0.397933 16 1 0 1.975163 1.174380 -1.215336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3410499 2.2546563 1.7573800 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 216.6461292284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998526 0.011823 0.003791 -0.052831 Ang= 6.22 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=4723024. 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) = -231.619200166 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052219891 0.081076888 0.011326581 2 1 0.004764855 -0.023368457 -0.012911483 3 6 0.049488260 -0.063876677 -0.009025254 4 1 -0.005355555 0.018285542 0.005296738 5 1 -0.009970267 0.019247655 -0.000382944 6 6 0.010081161 -0.012617518 0.004966568 7 1 -0.000235972 0.002441596 -0.003819929 8 1 0.004989898 -0.000877288 0.001528030 9 6 0.008020277 0.012622335 -0.005577257 10 1 -0.002345065 -0.001168595 0.003219480 11 1 -0.003018092 0.001142996 -0.001586462 12 6 0.012453873 -0.059911104 0.024553139 13 1 0.012733582 0.009967198 -0.034120375 14 6 -0.020423248 -0.018148730 0.035600273 15 1 -0.000901723 0.015100701 -0.011090992 16 1 -0.008062092 0.020083456 -0.007976113 ------------------------------------------------------------------- Cartesian Forces: Max 0.081076888 RMS 0.023684451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031350578 RMS 0.011838272 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01160 0.01288 0.01703 0.02151 0.03661 Eigenvalues --- 0.03759 0.05334 0.05358 0.09522 0.09687 Eigenvalues --- 0.13007 0.13123 0.13729 0.14088 0.15760 Eigenvalues --- 0.16000 0.16000 0.16030 0.21851 0.22124 Eigenvalues --- 0.22191 0.22817 0.28015 0.28519 0.28519 Eigenvalues --- 0.28559 0.36939 0.37043 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39834 RFO step: Lambda=-7.11974423D-02 EMin= 2.36551722D-03 Quartic linear search produced a step of 0.15676. Iteration 1 RMS(Cart)= 0.10774785 RMS(Int)= 0.02479968 Iteration 2 RMS(Cart)= 0.02556196 RMS(Int)= 0.00899186 Iteration 3 RMS(Cart)= 0.00093940 RMS(Int)= 0.00894882 Iteration 4 RMS(Cart)= 0.00001156 RMS(Int)= 0.00894881 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00894881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05605 -0.00133 0.00356 -0.00749 -0.00393 2.05211 R2 2.51536 0.00386 -0.04126 0.05207 0.01081 2.52617 R3 2.93371 -0.01846 0.00246 -0.05554 -0.05308 2.88063 R4 2.04896 -0.00172 0.00282 -0.00733 -0.00451 2.04445 R5 2.05703 -0.00790 0.00366 -0.02238 -0.01872 2.03832 R6 2.05016 -0.00014 0.00294 -0.00383 -0.00088 2.04927 R7 2.05410 -0.00256 0.00335 -0.00982 -0.00646 2.04764 R8 2.99660 -0.01845 0.00903 -0.06455 -0.05552 2.94108 R9 2.06010 -0.00336 0.00398 -0.01237 -0.00839 2.05171 R10 2.04144 0.00227 0.00203 0.00274 0.00477 2.04621 R11 2.92989 -0.02066 0.00206 -0.06107 -0.05901 2.87089 R12 2.03840 0.00367 0.00171 0.00615 0.00786 2.04626 R13 2.46717 0.03135 -0.04630 0.13104 0.08474 2.55191 R14 2.04526 -0.00533 0.00243 -0.01509 -0.01266 2.03260 R15 2.03294 0.00221 0.00114 0.00351 0.00465 2.03759 A1 1.92715 0.01324 0.00082 0.10083 0.09308 2.02023 A2 1.91507 0.00403 -0.00044 0.05833 0.04820 1.96327 A3 2.18290 -0.00596 0.02774 -0.03034 -0.01090 2.17201 A4 2.05478 0.01496 0.01403 0.09552 0.08450 2.13928 A5 2.08102 0.00666 0.01678 0.05521 0.04692 2.12794 A6 1.92975 0.00158 0.00068 0.06501 0.03931 1.96905 A7 1.89951 0.00971 -0.00130 0.03468 0.03207 1.93158 A8 1.87575 0.00664 -0.00356 0.03306 0.03037 1.90612 A9 2.02738 -0.02362 0.01217 -0.09988 -0.08750 1.93988 A10 1.89641 -0.00479 -0.00152 -0.01263 -0.01491 1.88150 A11 1.92094 0.00403 0.00097 0.00357 0.00421 1.92515 A12 1.83906 0.00858 -0.00743 0.04533 0.03871 1.87777 A13 1.84435 0.00619 -0.00693 0.03506 0.02866 1.87301 A14 1.90602 0.00551 -0.00055 0.01476 0.01354 1.91956 A15 2.01212 -0.01932 0.01059 -0.08337 -0.07264 1.93948 A16 1.89522 -0.00390 -0.00165 -0.00925 -0.01147 1.88375 A17 1.90277 0.00703 -0.00076 0.03394 0.03384 1.93661 A18 1.90004 0.00495 -0.00116 0.01210 0.01033 1.91037 A19 2.00911 -0.00525 0.00926 0.00425 0.00090 2.01001 A20 2.17664 -0.00724 0.02673 -0.03031 -0.01399 2.16265 A21 1.87798 0.02348 -0.00489 0.15587 0.14134 2.01932 A22 2.10100 0.00424 0.01785 0.04238 0.03014 2.13114 A23 2.09398 0.01246 0.01712 0.07910 0.06614 2.16011 A24 1.95955 0.00065 0.00275 0.05198 0.02438 1.98394 D1 -3.12398 0.00757 0.00225 0.06168 0.06539 -3.05859 D2 0.74187 -0.02634 -0.03221 -0.27342 -0.31115 0.43071 D3 -0.77586 0.02517 0.02907 0.26155 0.29613 -0.47973 D4 3.08999 -0.00873 -0.00540 -0.07355 -0.08041 3.00957 D5 -3.01259 0.00737 0.01362 0.08338 0.09662 -2.91597 D6 -0.96188 0.01051 0.00906 0.10504 0.11454 -0.84734 D7 1.09166 0.01172 0.00477 0.12525 0.13006 1.22172 D8 0.91801 -0.01359 -0.01356 -0.13145 -0.14546 0.77255 D9 2.96872 -0.01045 -0.01812 -0.10980 -0.12754 2.84117 D10 -1.26093 -0.00924 -0.02241 -0.08958 -0.11202 -1.37295 D11 -2.64457 -0.00164 0.00700 -0.02801 -0.02066 -2.66523 D12 -0.60887 -0.00022 0.00090 -0.01299 -0.01149 -0.62036 D13 1.53622 -0.00326 0.00623 -0.04547 -0.03841 1.49780 D14 1.47068 0.00010 -0.00076 -0.00062 -0.00191 1.46876 D15 -2.77681 0.00153 -0.00686 0.01439 0.00726 -2.76955 D16 -0.63172 -0.00151 -0.00153 -0.01808 -0.01966 -0.65139 D17 -0.57089 -0.00098 0.00475 -0.01248 -0.00828 -0.57918 D18 1.46480 0.00045 -0.00135 0.00253 0.00089 1.46569 D19 -2.67329 -0.00259 0.00398 -0.02994 -0.02604 -2.69933 D20 0.36232 0.01487 0.01364 0.15708 0.16909 0.53140 D21 -2.02819 -0.01087 -0.01796 -0.09856 -0.11548 -2.14366 D22 -1.70786 0.01439 0.01616 0.14168 0.15675 -1.55111 D23 2.18482 -0.01135 -0.01545 -0.11396 -0.12781 2.05701 D24 2.51058 0.01220 0.01928 0.12638 0.14436 2.65495 D25 0.12008 -0.01354 -0.01232 -0.12926 -0.14020 -0.02012 D26 2.54314 0.02316 0.04505 0.25163 0.30253 2.84566 D27 -0.03482 -0.01189 -0.00650 -0.11289 -0.11689 -0.15172 D28 0.10685 0.00813 0.00958 0.05890 0.06598 0.17283 D29 -2.47111 -0.02692 -0.04197 -0.30561 -0.35344 -2.82455 Item Value Threshold Converged? Maximum Force 0.031351 0.000450 NO RMS Force 0.011838 0.000300 NO Maximum Displacement 0.329454 0.001800 NO RMS Displacement 0.103076 0.001200 NO Predicted change in Energy=-6.425096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228713 0.416515 -0.024994 2 1 0 -4.287350 0.187937 -0.104289 3 6 0 -2.743429 0.496943 1.218006 4 1 0 -1.723747 0.791799 1.427209 5 1 0 -3.209921 -0.012457 2.046465 6 6 0 -2.719577 1.237467 -1.204192 7 1 0 -1.635407 1.257201 -1.217211 8 1 0 -3.053694 0.780005 -2.127882 9 6 0 -3.285656 2.686705 -1.165476 10 1 0 -3.317644 3.048574 -2.188617 11 1 0 -4.298648 2.678196 -0.783058 12 6 0 -2.424463 3.587862 -0.296996 13 1 0 -1.373395 3.329402 -0.265602 14 6 0 -2.889858 4.277786 0.766499 15 1 0 -2.233623 4.687434 1.513812 16 1 0 -3.935484 4.359994 1.016553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085932 0.000000 3 C 1.336794 2.056123 0.000000 4 H 2.124771 3.046670 1.081877 0.000000 5 H 2.115493 2.413868 1.078632 1.799727 0.000000 6 C 1.524365 2.183853 2.532980 2.848608 3.517032 7 H 2.160269 3.068343 2.781365 2.686515 3.839624 8 H 2.141238 2.442823 3.372145 3.795731 4.251774 9 C 2.541201 2.893675 3.281776 3.571029 4.196162 10 H 3.408358 3.669877 4.294837 4.550575 5.226608 11 H 2.614311 2.581133 3.343775 3.882511 4.053535 12 C 3.283024 3.881621 3.456986 3.358847 4.367042 13 H 3.461937 4.287886 3.478637 3.070470 4.459429 14 C 3.956096 4.408869 3.810521 3.734764 4.488534 15 H 4.647458 5.203991 4.231739 3.929815 4.829684 16 H 4.139489 4.334300 4.047807 4.218108 4.550328 6 7 8 9 10 6 C 0.000000 7 H 1.084428 0.000000 8 H 1.083563 1.751735 0.000000 9 C 1.556354 2.183914 2.148380 0.000000 10 H 2.146366 2.642455 2.284680 1.085720 0.000000 11 H 2.178651 3.049683 2.638483 1.082806 1.753608 12 C 2.536623 2.627049 3.410591 1.519209 2.160285 13 H 2.658826 2.295262 3.576439 2.208976 2.748992 14 C 3.627143 3.825270 4.542990 2.533915 3.229036 15 H 4.418820 4.425251 5.403929 3.505463 4.191532 16 H 4.019989 4.461769 4.845755 2.825495 3.517763 11 12 13 14 15 11 H 0.000000 12 C 2.139233 0.000000 13 H 3.041206 1.082834 0.000000 14 C 2.635243 1.350412 2.065024 0.000000 15 H 3.684694 2.127088 2.398031 1.075607 0.000000 16 H 2.489765 2.145876 3.044723 1.078248 1.803001 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 -1.715294 0.042959 -0.258480 2 1 0 -1.997367 -0.135526 -1.291837 3 6 0 -1.621092 1.326072 0.104512 4 1 0 -1.275999 1.630542 1.083627 5 1 0 -2.161220 2.105385 -0.409666 6 6 0 -0.858710 -1.080316 0.314415 7 1 0 -0.783056 -0.992224 1.392608 8 1 0 -1.324499 -2.032980 0.091746 9 6 0 0.559051 -1.088540 -0.327553 10 1 0 0.927919 -2.108719 -0.283270 11 1 0 0.494972 -0.802167 -1.369835 12 6 0 1.495564 -0.139936 0.401205 13 1 0 1.291303 -0.011849 1.456857 14 6 0 2.151077 0.878416 -0.196183 15 1 0 2.587281 1.685274 0.365633 16 1 0 2.177093 1.030334 -1.263358 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2175860 2.4587348 1.8779616 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 219.3303517215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.21D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.001520 0.003576 0.024568 Ang= -2.85 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=4723273. 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) = -231.666669674 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0026 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 -0.019781458 0.046673818 0.028327979 2 1 0.007840713 -0.014133773 -0.004685079 3 6 0.018495034 -0.033815283 -0.017343529 4 1 -0.006017770 0.007237300 -0.003568485 5 1 -0.006230327 0.007501564 -0.002532789 6 6 0.002414456 -0.014285457 0.001435715 7 1 -0.000433673 0.001109779 -0.000901462 8 1 0.001725159 -0.002143696 -0.000236702 9 6 0.004549862 0.009578072 -0.005677356 10 1 0.000493111 0.002257454 0.000178444 11 1 -0.000627603 0.000269964 -0.001737376 12 6 -0.014752182 -0.008986492 0.057325317 13 1 -0.000361857 0.013100499 -0.013831735 14 6 0.008871657 -0.019381892 -0.022386277 15 1 0.002835281 0.003124515 -0.005914247 16 1 0.000979597 0.001893628 -0.008452418 ------------------------------------------------------------------- Cartesian Forces: Max 0.057325317 RMS 0.015173898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040654828 RMS 0.007115490 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.75D-02 DEPred=-6.43D-02 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-01 DXNew= 8.4853D-01 2.5634D+00 Trust test= 7.39D-01 RLast= 8.54D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.00372 0.00623 0.00713 0.03391 0.04124 Eigenvalues --- 0.04150 0.05396 0.05404 0.08910 0.08942 Eigenvalues --- 0.12570 0.12613 0.14002 0.14685 0.15938 Eigenvalues --- 0.15997 0.16002 0.16256 0.19387 0.21785 Eigenvalues --- 0.22033 0.22338 0.26437 0.28182 0.28519 Eigenvalues --- 0.28629 0.36987 0.37017 0.37205 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.49430 RFO step: Lambda=-3.08677139D-02 EMin= 2.36402241D-03 Quartic linear search produced a step of 0.53141. Iteration 1 RMS(Cart)= 0.07769139 RMS(Int)= 0.02648244 Iteration 2 RMS(Cart)= 0.01524888 RMS(Int)= 0.00956672 Iteration 3 RMS(Cart)= 0.00074594 RMS(Int)= 0.00953801 Iteration 4 RMS(Cart)= 0.00000888 RMS(Int)= 0.00953801 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00953801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05211 -0.00433 -0.00209 -0.01333 -0.01542 2.03669 R2 2.52617 -0.02068 0.00574 -0.05997 -0.05422 2.47195 R3 2.88063 -0.00520 -0.02821 -0.00221 -0.03041 2.85022 R4 2.04445 -0.00439 -0.00240 -0.01362 -0.01601 2.02844 R5 2.03832 -0.00279 -0.00995 -0.00299 -0.01294 2.02538 R6 2.04927 -0.00040 -0.00047 -0.00164 -0.00211 2.04717 R7 2.04764 0.00057 -0.00343 0.00370 0.00027 2.04791 R8 2.94108 0.00099 -0.02951 0.02692 -0.00258 2.93850 R9 2.05171 0.00057 -0.00446 0.00423 -0.00022 2.05149 R10 2.04621 -0.00003 0.00253 -0.00235 0.00019 2.04639 R11 2.87089 -0.00360 -0.03136 0.00647 -0.02488 2.84601 R12 2.04626 -0.00388 0.00418 -0.01610 -0.01192 2.03434 R13 2.55191 -0.04065 0.04503 -0.15986 -0.11483 2.43708 R14 2.03260 -0.00119 -0.00673 0.00048 -0.00625 2.02635 R15 2.03759 -0.00277 0.00247 -0.01102 -0.00854 2.02905 A1 2.02023 0.00344 0.04946 0.04414 0.07014 2.09037 A2 1.96327 0.00265 0.02561 0.04556 0.04696 2.01024 A3 2.17201 -0.00021 -0.00579 0.02641 -0.00303 2.16897 A4 2.13928 -0.00115 0.04490 -0.01974 -0.00177 2.13751 A5 2.12794 -0.00104 0.02493 -0.00545 -0.00744 2.12050 A6 1.96905 0.00570 0.02089 0.06216 0.05612 2.02518 A7 1.93158 0.00088 0.01704 -0.01829 -0.00227 1.92931 A8 1.90612 0.00063 0.01614 -0.00245 0.01420 1.92033 A9 1.93988 -0.00249 -0.04650 0.02285 -0.02367 1.91621 A10 1.88150 -0.00106 -0.00793 0.00225 -0.00593 1.87556 A11 1.92515 -0.00019 0.00224 -0.01612 -0.01421 1.91095 A12 1.87777 0.00231 0.02057 0.01216 0.03325 1.91102 A13 1.87301 0.00223 0.01523 0.01853 0.03407 1.90708 A14 1.91956 -0.00158 0.00720 -0.02231 -0.01537 1.90419 A15 1.93948 0.00146 -0.03860 0.04098 0.00235 1.94183 A16 1.88375 -0.00038 -0.00609 0.00170 -0.00459 1.87916 A17 1.93661 -0.00162 0.01798 -0.02678 -0.00878 1.92783 A18 1.91037 -0.00016 0.00549 -0.01296 -0.00784 1.90253 A19 2.01001 0.00038 0.00048 0.03197 0.01026 2.02027 A20 2.16265 0.00122 -0.00744 0.02802 -0.00082 2.16182 A21 2.01932 0.00326 0.07511 0.02088 0.07531 2.09463 A22 2.13114 -0.00146 0.01602 -0.01790 -0.01691 2.11423 A23 2.16011 -0.00429 0.03515 -0.05093 -0.03081 2.12930 A24 1.98394 0.00677 0.01296 0.05767 0.05560 2.03953 D1 -3.05859 0.00014 0.03475 -0.05820 -0.02621 -3.08480 D2 0.43071 -0.01356 -0.16535 -0.20282 -0.37099 0.05972 D3 -0.47973 0.01295 0.15737 0.19112 0.35131 -0.12842 D4 3.00957 -0.00076 -0.04273 0.04650 0.00653 3.01610 D5 -2.91597 0.00520 0.05135 0.10106 0.15150 -2.76447 D6 -0.84734 0.00483 0.06087 0.09129 0.15164 -0.69570 D7 1.22172 0.00656 0.06912 0.11860 0.18697 1.40869 D8 0.77255 -0.00750 -0.07730 -0.14110 -0.21786 0.55469 D9 2.84117 -0.00788 -0.06778 -0.15086 -0.21771 2.62346 D10 -1.37295 -0.00614 -0.05953 -0.12356 -0.18239 -1.55534 D11 -2.66523 -0.00111 -0.01098 -0.03979 -0.05034 -2.71557 D12 -0.62036 -0.00114 -0.00611 -0.03920 -0.04495 -0.66531 D13 1.49780 -0.00144 -0.02041 -0.04347 -0.06344 1.43436 D14 1.46876 -0.00038 -0.00102 -0.02095 -0.02222 1.44655 D15 -2.76955 -0.00040 0.00386 -0.02037 -0.01683 -2.78638 D16 -0.65139 -0.00071 -0.01045 -0.02463 -0.03532 -0.68671 D17 -0.57918 -0.00034 -0.00440 -0.02186 -0.02638 -0.60556 D18 1.46569 -0.00037 0.00047 -0.02128 -0.02099 1.44470 D19 -2.69933 -0.00067 -0.01384 -0.02554 -0.03949 -2.73882 D20 0.53140 0.00868 0.08986 0.14701 0.23318 0.76459 D21 -2.14366 -0.00383 -0.06137 -0.05296 -0.11105 -2.25471 D22 -1.55111 0.00597 0.08330 0.11446 0.19450 -1.35661 D23 2.05701 -0.00654 -0.06792 -0.08551 -0.14973 1.90728 D24 2.65495 0.00754 0.07672 0.13708 0.21030 2.86524 D25 -0.02012 -0.00497 -0.07450 -0.06290 -0.13393 -0.15405 D26 2.84566 0.01067 0.16077 0.04840 0.21538 3.06104 D27 -0.15172 0.00101 -0.06212 0.14400 0.08789 -0.06383 D28 0.17283 -0.00121 0.03506 -0.15520 -0.12615 0.04668 D29 -2.82455 -0.01087 -0.18782 -0.05961 -0.25364 -3.07819 Item Value Threshold Converged? Maximum Force 0.040655 0.000450 NO RMS Force 0.007115 0.000300 NO Maximum Displacement 0.237612 0.001800 NO RMS Displacement 0.083758 0.001200 NO Predicted change in Energy=-2.567450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.293959 0.463269 0.009710 2 1 0 -4.306232 0.109896 -0.099937 3 6 0 -2.699456 0.380536 1.171970 4 1 0 -1.711931 0.764993 1.342790 5 1 0 -3.176205 -0.081996 2.013100 6 6 0 -2.751631 1.232482 -1.168880 7 1 0 -1.668371 1.223863 -1.162482 8 1 0 -3.075047 0.770372 -2.094230 9 6 0 -3.259063 2.701444 -1.117420 10 1 0 -3.249610 3.119017 -2.119456 11 1 0 -4.283770 2.710348 -0.767306 12 6 0 -2.416788 3.537967 -0.190618 13 1 0 -1.352485 3.397654 -0.271136 14 6 0 -2.900442 4.281414 0.745630 15 1 0 -2.257680 4.802468 1.427677 16 1 0 -3.957941 4.397637 0.890814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077772 0.000000 3 C 1.308100 2.067057 0.000000 4 H 2.090683 3.039904 1.073403 0.000000 5 H 2.079603 2.403895 1.071786 1.819562 0.000000 6 C 1.508272 2.195364 2.491609 2.758263 3.468878 7 H 2.143613 3.054216 2.687751 2.547322 3.750087 8 H 2.137475 2.435005 3.310756 3.697462 4.196061 9 C 2.506206 2.974551 3.307731 3.492291 4.189816 10 H 3.404161 3.774880 4.316878 4.460161 5.227800 11 H 2.575431 2.684816 3.420361 3.853735 4.093232 12 C 3.203643 3.915341 3.450496 3.246159 4.305488 13 H 3.529704 4.423040 3.605536 3.108836 4.544409 14 C 3.908281 4.482498 3.929251 3.759571 4.552128 15 H 4.681148 5.343257 4.451296 4.075076 5.004438 16 H 4.086131 4.414479 4.218997 4.294758 4.683776 6 7 8 9 10 6 C 0.000000 7 H 1.083313 0.000000 8 H 1.083705 1.747153 0.000000 9 C 1.554987 2.171538 2.171879 0.000000 10 H 2.170389 2.647210 2.355258 1.085602 0.000000 11 H 2.166287 3.034158 2.642961 1.082905 1.750659 12 C 2.526732 2.619108 3.422956 1.506041 2.142318 13 H 2.729748 2.370580 3.632286 2.199078 2.663270 14 C 3.603259 3.808872 4.519148 2.468981 3.111559 15 H 4.441947 4.456750 5.415691 3.448853 4.049701 16 H 3.964307 4.419388 4.779858 2.720019 3.346390 11 12 13 14 15 11 H 0.000000 12 C 2.122061 0.000000 13 H 3.051395 1.076528 0.000000 14 C 2.582793 1.289649 2.052076 0.000000 15 H 3.646910 2.059892 2.383033 1.072301 0.000000 16 H 2.387985 2.069705 3.022994 1.073727 1.828386 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 -1.660919 0.035053 -0.325078 2 1 0 -2.063665 -0.193596 -1.298273 3 6 0 -1.732648 1.256775 0.136850 4 1 0 -1.301153 1.543694 1.076894 5 1 0 -2.232977 2.032730 -0.407475 6 6 0 -0.845342 -1.065294 0.306550 7 1 0 -0.798706 -0.935000 1.380988 8 1 0 -1.307790 -2.026537 0.115315 9 6 0 0.594703 -1.056375 -0.280113 10 1 0 1.028960 -2.046159 -0.178720 11 1 0 0.545364 -0.825815 -1.337039 12 6 0 1.457509 -0.030228 0.405998 13 1 0 1.373131 0.010131 1.478455 14 6 0 2.159466 0.852477 -0.219528 15 1 0 2.701170 1.609234 0.313111 16 1 0 2.219052 0.876874 -1.291323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5219899 2.4148191 1.8928028 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 221.4379059465 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.008673 0.001931 -0.008386 Ang= 1.40 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=4723268. 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) = -231.686246608 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0011 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 -0.008054259 0.010634595 -0.004566308 2 1 0.001940599 -0.002986335 -0.000574709 3 6 0.005230405 -0.005992517 0.008763587 4 1 0.000420804 0.000442961 -0.000665979 5 1 0.000027115 -0.001308744 0.001384375 6 6 -0.000230577 -0.003485236 -0.001684076 7 1 0.000759389 -0.000014835 -0.000379363 8 1 -0.000414984 -0.000167139 -0.000397129 9 6 0.000414493 0.000099068 -0.005453172 10 1 0.001867190 0.000560589 -0.000622237 11 1 -0.001538152 0.000646055 -0.002139606 12 6 0.010503661 -0.028487808 -0.018804442 13 1 0.000459486 0.003611286 -0.003842248 14 6 -0.009883199 0.022651598 0.026721172 15 1 -0.001298026 0.003122830 0.001010242 16 1 -0.000203945 0.000673632 0.001249892 ------------------------------------------------------------------- Cartesian Forces: Max 0.028487808 RMS 0.007980108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040555915 RMS 0.005460623 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.96D-02 DEPred=-2.57D-02 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 9.22D-01 DXNew= 1.4270D+00 2.7664D+00 Trust test= 7.63D-01 RLast= 9.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00244 0.00269 0.00324 0.02814 0.04121 Eigenvalues --- 0.04280 0.05361 0.05388 0.08752 0.08985 Eigenvalues --- 0.12464 0.12630 0.14582 0.15775 0.15991 Eigenvalues --- 0.16002 0.16052 0.16334 0.19757 0.21641 Eigenvalues --- 0.22013 0.22085 0.26272 0.28339 0.28527 Eigenvalues --- 0.28836 0.36968 0.37079 0.37215 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37243 0.62187 RFO step: Lambda=-1.06366017D-02 EMin= 2.30564098D-03 Quartic linear search produced a step of 0.01977. Iteration 1 RMS(Cart)= 0.14191628 RMS(Int)= 0.01106664 Iteration 2 RMS(Cart)= 0.01452171 RMS(Int)= 0.00274416 Iteration 3 RMS(Cart)= 0.00021641 RMS(Int)= 0.00273736 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00273736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03669 -0.00079 -0.00030 -0.00389 -0.00419 2.03250 R2 2.47195 0.01144 -0.00107 0.02705 0.02597 2.49793 R3 2.85022 0.00315 -0.00060 0.01422 0.01362 2.86384 R4 2.02844 0.00044 -0.00032 -0.00058 -0.00090 2.02754 R5 2.02538 0.00164 -0.00026 0.00469 0.00443 2.02981 R6 2.04717 0.00076 -0.00004 0.00119 0.00115 2.04832 R7 2.04791 0.00053 0.00001 0.00169 0.00170 2.04960 R8 2.93850 0.00255 -0.00005 0.01346 0.01340 2.95190 R9 2.05149 0.00081 0.00000 0.00249 0.00249 2.05398 R10 2.04639 0.00077 0.00000 0.00079 0.00079 2.04719 R11 2.84601 0.00454 -0.00049 0.02045 0.01996 2.86597 R12 2.03434 0.00027 -0.00024 -0.00232 -0.00256 2.03178 R13 2.43708 0.04056 -0.00227 0.09588 0.09361 2.53069 R14 2.02635 0.00138 -0.00012 0.00407 0.00395 2.03031 R15 2.02905 0.00044 -0.00017 -0.00093 -0.00109 2.02795 A1 2.09037 -0.00157 0.00139 0.00286 -0.00539 2.08498 A2 2.01024 -0.00059 0.00093 0.01632 0.00753 2.01777 A3 2.16897 0.00277 -0.00006 0.01875 0.00902 2.17800 A4 2.13751 -0.00144 -0.00003 -0.01515 -0.01988 2.11763 A5 2.12050 0.00127 -0.00015 0.00512 0.00029 2.12078 A6 2.02518 0.00016 0.00111 0.00959 0.00593 2.03111 A7 1.92931 -0.00190 -0.00004 -0.01147 -0.01163 1.91768 A8 1.92033 -0.00068 0.00028 -0.00265 -0.00233 1.91800 A9 1.91621 0.00449 -0.00047 0.02711 0.02663 1.94284 A10 1.87556 0.00059 -0.00012 -0.00271 -0.00288 1.87268 A11 1.91095 -0.00041 -0.00028 0.00169 0.00141 1.91236 A12 1.91102 -0.00221 0.00066 -0.01280 -0.01215 1.89887 A13 1.90708 -0.00058 0.00067 -0.00307 -0.00232 1.90476 A14 1.90419 -0.00078 -0.00030 -0.00262 -0.00305 1.90114 A15 1.94183 0.00281 0.00005 0.02083 0.02083 1.96266 A16 1.87916 0.00013 -0.00009 -0.00507 -0.00518 1.87398 A17 1.92783 -0.00152 -0.00017 -0.01539 -0.01555 1.91229 A18 1.90253 -0.00014 -0.00016 0.00461 0.00436 1.90689 A19 2.02027 -0.00294 0.00020 0.00538 -0.00155 2.01872 A20 2.16182 0.00554 -0.00002 0.02826 0.02118 2.18300 A21 2.09463 -0.00220 0.00149 -0.01136 -0.01690 2.07773 A22 2.11423 0.00274 -0.00033 0.01373 0.01184 2.12608 A23 2.12930 0.00000 -0.00061 -0.00960 -0.01176 2.11755 A24 2.03953 -0.00272 0.00110 -0.00561 -0.00607 2.03346 D1 -3.08480 -0.00197 -0.00052 -0.19405 -0.19357 3.00481 D2 0.05972 -0.00133 -0.00734 -0.00615 -0.01319 0.04652 D3 -0.12842 0.00206 0.00695 0.06346 0.07012 -0.05830 D4 3.01610 0.00271 0.00013 0.25136 0.25050 -3.01659 D5 -2.76447 0.00175 0.00300 0.06728 0.07046 -2.69400 D6 -0.69570 0.00087 0.00300 0.05518 0.05841 -0.63729 D7 1.40869 0.00056 0.00370 0.05489 0.05888 1.46757 D8 0.55469 -0.00201 -0.00431 -0.17828 -0.18287 0.37182 D9 2.62346 -0.00288 -0.00430 -0.19038 -0.19492 2.42853 D10 -1.55534 -0.00320 -0.00361 -0.19067 -0.19446 -1.74980 D11 -2.71557 -0.00067 -0.00100 -0.04576 -0.04669 -2.76226 D12 -0.66531 -0.00129 -0.00089 -0.05513 -0.05596 -0.72127 D13 1.43436 -0.00021 -0.00125 -0.03802 -0.03921 1.39514 D14 1.44655 -0.00091 -0.00044 -0.04987 -0.05034 1.39621 D15 -2.78638 -0.00153 -0.00033 -0.05923 -0.05960 -2.84598 D16 -0.68671 -0.00045 -0.00070 -0.04213 -0.04286 -0.72957 D17 -0.60556 -0.00008 -0.00052 -0.04009 -0.04064 -0.64620 D18 1.44470 -0.00071 -0.00042 -0.04946 -0.04990 1.39479 D19 -2.73882 0.00037 -0.00078 -0.03235 -0.03316 -2.77197 D20 0.76459 0.00246 0.00461 0.17194 0.17672 0.94131 D21 -2.25471 -0.00111 -0.00220 -0.03705 -0.03958 -2.29429 D22 -1.35661 0.00233 0.00385 0.17229 0.17643 -1.18018 D23 1.90728 -0.00124 -0.00296 -0.03670 -0.03987 1.86741 D24 2.86524 0.00316 0.00416 0.18475 0.18920 3.05444 D25 -0.15405 -0.00041 -0.00265 -0.02424 -0.02710 -0.18116 D26 3.06104 0.00344 0.00426 0.14026 0.14396 -3.07819 D27 -0.06383 0.00204 0.00174 0.24883 0.24985 0.18602 D28 0.04668 -0.00025 -0.00249 -0.07843 -0.08020 -0.03352 D29 -3.07819 -0.00165 -0.00501 0.03014 0.02569 -3.05250 Item Value Threshold Converged? Maximum Force 0.040556 0.000450 NO RMS Force 0.005461 0.000300 NO Maximum Displacement 0.596041 0.001800 NO RMS Displacement 0.147702 0.001200 NO Predicted change in Energy=-7.887639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.351367 0.491147 0.078476 2 1 0 -4.348074 0.107988 -0.050275 3 6 0 -2.692460 0.227342 1.193609 4 1 0 -1.657136 0.486182 1.304420 5 1 0 -3.112745 -0.397408 1.959641 6 6 0 -2.774844 1.230315 -1.112289 7 1 0 -1.692362 1.179731 -1.088573 8 1 0 -3.099674 0.757481 -2.032764 9 6 0 -3.228606 2.724966 -1.126866 10 1 0 -3.139467 3.114524 -2.137654 11 1 0 -4.274965 2.777238 -0.851196 12 6 0 -2.417628 3.585776 -0.177441 13 1 0 -1.351022 3.543118 -0.306004 14 6 0 -2.931563 4.446376 0.710619 15 1 0 -2.306226 5.073170 1.319223 16 1 0 -3.982470 4.463420 0.927300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075552 0.000000 3 C 1.321845 2.074260 0.000000 4 H 2.091264 3.036343 1.072927 0.000000 5 H 2.094100 2.412722 1.074131 1.824512 0.000000 6 C 1.515477 2.205118 2.515931 2.764686 3.492909 7 H 2.142067 3.046228 2.667507 2.491720 3.714359 8 H 2.142806 2.431174 3.294898 3.645726 4.156108 9 C 2.541234 3.043161 3.451113 3.659621 4.391944 10 H 3.440675 3.854496 4.430908 4.577484 5.396500 11 H 2.635059 2.787779 3.631462 4.092511 4.396582 12 C 3.242544 3.979674 3.637910 3.518770 4.573408 13 H 3.669296 4.565943 3.878487 3.468722 4.874891 14 C 4.027367 4.626778 4.253316 4.202369 5.005510 15 H 4.860732 5.540551 4.862819 4.632710 5.566672 16 H 4.110687 4.478739 4.436147 4.622534 5.044779 6 7 8 9 10 6 C 0.000000 7 H 1.083923 0.000000 8 H 1.084602 1.746517 0.000000 9 C 1.562080 2.179280 2.169856 0.000000 10 H 2.175906 2.634028 2.359711 1.086920 0.000000 11 H 2.170599 3.046015 2.618555 1.083324 1.748740 12 C 2.559246 2.673055 3.450603 1.516603 2.141393 13 H 2.833094 2.512871 3.714735 2.206470 2.595606 14 C 3.700082 3.929845 4.600257 2.535318 3.151145 15 H 4.571585 4.618785 5.521825 3.514001 4.059629 16 H 4.008896 4.482292 4.824447 2.794661 3.453132 11 12 13 14 15 11 H 0.000000 12 C 2.134802 0.000000 13 H 3.071359 1.075173 0.000000 14 C 2.651418 1.339184 2.085069 0.000000 15 H 3.722628 2.112997 2.427930 1.074391 0.000000 16 H 2.468160 2.106998 3.048362 1.073147 1.826251 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 -1.648778 0.023492 -0.388100 2 1 0 -2.066557 -0.238209 -1.344021 3 6 0 -1.943776 1.193320 0.152041 4 1 0 -1.647418 1.435672 1.154343 5 1 0 -2.626075 1.874365 -0.321672 6 6 0 -0.822878 -1.055294 0.283302 7 1 0 -0.828532 -0.908877 1.357275 8 1 0 -1.259015 -2.029007 0.088293 9 6 0 0.649726 -1.049889 -0.237759 10 1 0 1.096426 -2.023490 -0.053498 11 1 0 0.642529 -0.895022 -1.309932 12 6 0 1.492069 0.027630 0.417601 13 1 0 1.501821 0.021517 1.492713 14 6 0 2.281093 0.890852 -0.234859 15 1 0 2.900364 1.597414 0.286284 16 1 0 2.241724 0.984963 -1.303146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6315450 2.1838737 1.7646374 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 217.5536807339 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= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.001009 0.004018 -0.016176 Ang= 1.91 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=4722943. 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) = -231.686730196 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0023 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 0.007453677 -0.006144266 0.001655932 2 1 -0.002448261 0.004035721 0.001662548 3 6 -0.000248192 -0.010194887 -0.013286552 4 1 -0.000344767 0.004740373 0.003025212 5 1 -0.001845553 0.005557161 0.002771960 6 6 -0.001915650 0.005424307 0.004301644 7 1 0.000486739 0.000937018 -0.000181017 8 1 -0.001147923 -0.001127556 0.000995617 9 6 0.000441301 -0.003623318 0.006236755 10 1 0.002474360 0.000787018 0.001050132 11 1 -0.001208134 0.000437180 -0.001259719 12 6 -0.012463479 0.022803408 0.010433611 13 1 0.001129104 0.000055300 -0.001107408 14 6 0.011242587 -0.027288699 -0.011240586 15 1 -0.000028646 -0.000648685 -0.001241494 16 1 -0.001577162 0.004249926 -0.003816636 ------------------------------------------------------------------- Cartesian Forces: Max 0.027288699 RMS 0.007094840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029728820 RMS 0.004239838 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.84D-04 DEPred=-7.89D-03 R= 6.13D-02 Trust test= 6.13D-02 RLast= 6.73D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00237 0.00237 0.00238 0.00248 Eigenvalues --- 0.00249 0.00359 0.01257 0.02605 0.04004 Eigenvalues --- 0.04122 0.05329 0.05372 0.08991 0.09179 Eigenvalues --- 0.12641 0.12744 0.14698 0.15880 0.15967 Eigenvalues --- 0.16002 0.16034 0.16328 0.19571 0.21658 Eigenvalues --- 0.21938 0.22117 0.26258 0.28417 0.28563 Eigenvalues --- 0.29209 0.36981 0.37118 0.37194 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37367 0.59054 RFO step: Lambda=-4.68941550D-03 EMin= 2.17850616D-03 Quartic linear search produced a step of -0.48412. Iteration 1 RMS(Cart)= 0.06746467 RMS(Int)= 0.01996205 Iteration 2 RMS(Cart)= 0.02531408 RMS(Int)= 0.00534565 Iteration 3 RMS(Cart)= 0.00081873 RMS(Int)= 0.00527268 Iteration 4 RMS(Cart)= 0.00000643 RMS(Int)= 0.00527268 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00527268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03250 0.00063 0.00203 -0.00454 -0.00251 2.02999 R2 2.49793 -0.00755 -0.01257 0.01367 0.00109 2.49902 R3 2.86384 -0.00328 -0.00659 0.01813 0.01154 2.87538 R4 2.02754 0.00112 0.00044 0.00057 0.00101 2.02855 R5 2.02981 -0.00053 -0.00215 0.00780 0.00566 2.03547 R6 2.04832 0.00044 -0.00056 0.00298 0.00242 2.05074 R7 2.04960 -0.00001 -0.00082 0.00398 0.00316 2.05276 R8 2.95190 -0.00308 -0.00649 0.02231 0.01583 2.96773 R9 2.05398 -0.00049 -0.00121 0.00477 0.00357 2.05755 R10 2.04719 0.00087 -0.00038 0.00234 0.00196 2.04915 R11 2.86597 -0.00574 -0.00966 0.02345 0.01379 2.87975 R12 2.03178 0.00125 0.00124 -0.00294 -0.00170 2.03009 R13 2.53069 -0.02973 -0.04532 0.06058 0.01527 2.54596 R14 2.03031 -0.00110 -0.00191 0.00578 0.00387 2.03417 R15 2.02795 0.00084 0.00053 -0.00103 -0.00050 2.02746 A1 2.08498 0.00050 0.00261 -0.01669 -0.01380 2.07118 A2 2.01777 0.00029 -0.00364 0.00198 -0.00151 2.01625 A3 2.17800 -0.00059 -0.00437 0.01796 0.01379 2.19179 A4 2.11763 0.00140 0.00962 -0.00492 -0.01928 2.09835 A5 2.12078 0.00079 -0.00014 0.02577 0.00167 2.12245 A6 2.03111 -0.00062 -0.00287 0.03216 0.00458 2.03568 A7 1.91768 -0.00016 0.00563 -0.02033 -0.01484 1.90283 A8 1.91800 -0.00110 0.00113 -0.01259 -0.01141 1.90659 A9 1.94284 0.00124 -0.01289 0.05201 0.03916 1.98199 A10 1.87268 0.00057 0.00140 0.00120 0.00248 1.87516 A11 1.91236 -0.00063 -0.00068 -0.00082 -0.00150 1.91085 A12 1.89887 0.00006 0.00588 -0.02138 -0.01540 1.88346 A13 1.90476 0.00082 0.00112 -0.00677 -0.00549 1.89927 A14 1.90114 0.00060 0.00148 -0.00179 -0.00053 1.90061 A15 1.96266 -0.00131 -0.01009 0.03724 0.02708 1.98975 A16 1.87398 0.00001 0.00251 -0.00275 -0.00024 1.87374 A17 1.91229 -0.00089 0.00753 -0.03629 -0.02867 1.88361 A18 1.90689 0.00084 -0.00211 0.00882 0.00649 1.91338 A19 2.01872 0.00033 0.00075 -0.00406 -0.00155 2.01717 A20 2.18300 -0.00158 -0.01025 0.03516 0.02666 2.20967 A21 2.07773 0.00139 0.00818 -0.03134 -0.02140 2.05633 A22 2.12608 -0.00115 -0.00573 0.02117 0.00999 2.13607 A23 2.11755 0.00128 0.00569 -0.00883 -0.00858 2.10897 A24 2.03346 0.00041 0.00294 0.00387 0.00135 2.03481 D1 3.00481 0.00636 0.09371 0.20796 0.29848 -2.97989 D2 0.04652 -0.00398 0.00639 -0.14766 -0.13934 -0.09282 D3 -0.05830 0.00313 -0.03395 0.15581 0.11993 0.06163 D4 -3.01659 -0.00722 -0.12127 -0.19981 -0.31790 2.94870 D5 -2.69400 -0.00221 -0.03411 -0.12151 -0.15613 -2.85013 D6 -0.63729 -0.00227 -0.02828 -0.13980 -0.16845 -0.80574 D7 1.46757 -0.00213 -0.02850 -0.14118 -0.17011 1.29746 D8 0.37182 0.00092 0.08853 -0.07196 0.01694 0.38875 D9 2.42853 0.00086 0.09437 -0.09025 0.00461 2.43315 D10 -1.74980 0.00100 0.09414 -0.09163 0.00296 -1.74684 D11 -2.76226 -0.00111 0.02260 -0.09771 -0.07505 -2.83732 D12 -0.72127 -0.00030 0.02709 -0.10581 -0.07870 -0.79997 D13 1.39514 0.00032 0.01898 -0.07163 -0.05256 1.34259 D14 1.39621 -0.00130 0.02437 -0.10583 -0.08150 1.31471 D15 -2.84598 -0.00049 0.02886 -0.11393 -0.08514 -2.93112 D16 -0.72957 0.00013 0.02075 -0.07975 -0.05900 -0.78857 D17 -0.64620 -0.00165 0.01967 -0.09457 -0.07492 -0.72112 D18 1.39479 -0.00085 0.02416 -0.10267 -0.07857 1.31623 D19 -2.77197 -0.00023 0.01605 -0.06849 -0.05243 -2.82440 D20 0.94131 -0.00084 -0.08556 0.08613 0.00003 0.94134 D21 -2.29429 0.00096 0.01916 0.08123 0.10070 -2.19359 D22 -1.18018 -0.00038 -0.08541 0.09528 0.00950 -1.17068 D23 1.86741 0.00141 0.01930 0.09038 0.11017 1.97758 D24 3.05444 -0.00036 -0.09159 0.11443 0.02247 3.07690 D25 -0.18116 0.00143 0.01312 0.10953 0.12314 -0.05802 D26 -3.07819 -0.00056 -0.06969 -0.00266 -0.07193 3.13307 D27 0.18602 -0.00594 -0.12096 -0.16511 -0.28524 -0.09923 D28 -0.03352 0.00123 0.03883 -0.00621 0.03180 -0.00172 D29 -3.05250 -0.00415 -0.01244 -0.16866 -0.18151 3.04917 Item Value Threshold Converged? Maximum Force 0.029729 0.000450 NO RMS Force 0.004240 0.000300 NO Maximum Displacement 0.269721 0.001800 NO RMS Displacement 0.078236 0.001200 NO Predicted change in Energy=-5.522635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316764 0.434369 0.062252 2 1 0 -4.362463 0.190670 0.029326 3 6 0 -2.631041 0.141092 1.154303 4 1 0 -1.627796 0.503058 1.275952 5 1 0 -3.111534 -0.254678 2.033332 6 6 0 -2.786213 1.209431 -1.134833 7 1 0 -1.703051 1.143982 -1.146782 8 1 0 -3.150251 0.749335 -2.049040 9 6 0 -3.219955 2.718745 -1.147731 10 1 0 -3.077812 3.116496 -2.151271 11 1 0 -4.278613 2.781857 -0.921679 12 6 0 -2.436563 3.597185 -0.179788 13 1 0 -1.367600 3.557593 -0.278879 14 6 0 -2.950328 4.397398 0.774583 15 1 0 -2.330373 4.985690 1.429018 16 1 0 -4.010253 4.539143 0.861464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074225 0.000000 3 C 1.322423 2.065393 0.000000 4 H 2.080961 3.021599 1.073461 0.000000 5 H 2.098109 2.403995 1.077125 1.830100 0.000000 6 C 1.521583 2.208552 2.530922 2.766365 3.505241 7 H 2.137612 3.060148 2.676182 2.507207 3.748760 8 H 2.141141 2.470055 3.301658 3.665255 4.204200 9 C 2.586852 3.013627 3.505777 3.649448 4.355703 10 H 3.485769 3.868564 4.469838 4.547357 5.373718 11 H 2.721024 2.761466 3.741368 4.129084 4.394850 12 C 3.291921 3.918822 3.709744 3.513816 4.493365 13 H 3.697315 4.516676 3.914431 3.437351 4.787591 14 C 4.043178 4.499566 4.285122 4.143228 4.822058 15 H 4.853405 5.392657 4.861687 4.539938 5.332622 16 H 4.238966 4.441365 4.618531 4.705091 5.016142 6 7 8 9 10 6 C 0.000000 7 H 1.085203 0.000000 8 H 1.086272 1.750487 0.000000 9 C 1.570454 2.186521 2.166978 0.000000 10 H 2.180613 2.605720 2.370475 1.088808 0.000000 11 H 2.178352 3.060528 2.583659 1.084362 1.750943 12 C 2.595330 2.737028 3.480475 1.523901 2.128146 13 H 2.873845 2.586755 3.767974 2.211286 2.573955 14 C 3.719669 3.978952 4.617486 2.566294 3.196495 15 H 4.587075 4.667655 5.542183 3.545424 4.107435 16 H 4.070683 4.569831 4.855233 2.824055 3.459761 11 12 13 14 15 11 H 0.000000 12 C 2.146698 0.000000 13 H 3.080415 1.074276 0.000000 14 C 2.692883 1.347263 2.078480 0.000000 15 H 3.765408 2.127787 2.425552 1.076437 0.000000 16 H 2.517870 2.109026 3.040960 1.072885 1.828529 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 -1.674746 0.028143 -0.384337 2 1 0 -1.945485 -0.139240 -1.410321 3 6 0 -1.994556 1.182497 0.176012 4 1 0 -1.610580 1.437339 1.145516 5 1 0 -2.439843 1.981761 -0.392403 6 6 0 -0.835948 -1.066116 0.259269 7 1 0 -0.871059 -0.950599 1.337736 8 1 0 -1.267177 -2.034325 0.021364 9 6 0 0.660098 -1.073109 -0.218357 10 1 0 1.103284 -2.036388 0.028993 11 1 0 0.684583 -0.973377 -1.297846 12 6 0 1.518416 0.014716 0.415837 13 1 0 1.512387 0.043072 1.489721 14 6 0 2.263540 0.930542 -0.233139 15 1 0 2.840716 1.676642 0.285438 16 1 0 2.372353 0.895070 -1.299902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5044563 2.1593989 1.7346682 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 216.3306634648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000836 0.002968 -0.000140 Ang= -0.35 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=4722841. 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) = -231.685392216 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0027 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 0.000161465 0.006961185 0.005713447 2 1 -0.001644769 -0.002269031 -0.002598491 3 6 -0.007599129 0.020036052 -0.002271807 4 1 0.003952269 -0.007152423 -0.000257598 5 1 0.003335878 -0.006362824 -0.004854219 6 6 0.003848393 -0.000637937 0.003255977 7 1 -0.000058860 0.001474855 -0.001281770 8 1 0.000283737 0.000361053 0.000775238 9 6 -0.001019347 0.003394522 0.005819556 10 1 0.000571644 -0.003081224 0.000491154 11 1 -0.000248523 0.000632025 -0.000452767 12 6 -0.011923130 0.013577628 0.028055269 13 1 0.002170556 -0.002917366 -0.000655054 14 6 0.009801071 -0.018331931 -0.033189468 15 1 -0.000143667 -0.002319813 -0.002937657 16 1 -0.001487589 -0.003364772 0.004388189 ------------------------------------------------------------------- Cartesian Forces: Max 0.033189468 RMS 0.008536029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039863328 RMS 0.006323189 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.34D-03 DEPred=-5.52D-03 R=-2.42D-01 Trust test=-2.42D-01 RLast= 7.20D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00238 0.00239 0.00249 Eigenvalues --- 0.00249 0.00351 0.02025 0.03809 0.03903 Eigenvalues --- 0.05117 0.05282 0.05309 0.09351 0.09486 Eigenvalues --- 0.12792 0.12928 0.14532 0.15872 0.15975 Eigenvalues --- 0.15998 0.16004 0.16265 0.20307 0.21714 Eigenvalues --- 0.21935 0.21993 0.26093 0.27779 0.28506 Eigenvalues --- 0.28621 0.36722 0.36994 0.37128 0.37222 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.47946 RFO step: Lambda=-6.99800799D-03 EMin= 2.23939595D-03 Quartic linear search produced a step of -0.56595. Iteration 1 RMS(Cart)= 0.09498837 RMS(Int)= 0.00423961 Iteration 2 RMS(Cart)= 0.00442363 RMS(Int)= 0.00085680 Iteration 3 RMS(Cart)= 0.00001145 RMS(Int)= 0.00085673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00220 0.00142 0.00410 0.00552 2.03551 R2 2.49902 -0.00770 -0.00062 -0.02351 -0.02413 2.47489 R3 2.87538 -0.00844 -0.00653 -0.03429 -0.04082 2.83455 R4 2.02855 0.00125 -0.00057 0.00349 0.00292 2.03147 R5 2.03547 -0.00311 -0.00320 -0.00885 -0.01205 2.02342 R6 2.05074 -0.00013 -0.00137 0.00083 -0.00054 2.05019 R7 2.05276 -0.00090 -0.00179 -0.00249 -0.00428 2.04848 R8 2.96773 -0.01131 -0.00896 -0.03708 -0.04604 2.92169 R9 2.05755 -0.00150 -0.00202 -0.00470 -0.00672 2.05083 R10 2.04915 0.00019 -0.00111 0.00345 0.00234 2.05149 R11 2.87975 -0.01127 -0.00780 -0.04783 -0.05563 2.82412 R12 2.03009 0.00233 0.00096 0.00814 0.00910 2.03919 R13 2.54596 -0.03986 -0.00864 -0.10911 -0.11775 2.42821 R14 2.03417 -0.00314 -0.00219 -0.00879 -0.01098 2.02319 R15 2.02746 0.00138 0.00028 0.00511 0.00540 2.03285 A1 2.07118 0.00380 0.00781 0.01777 0.02793 2.09911 A2 2.01625 0.00074 0.00086 -0.00670 -0.00346 2.01279 A3 2.19179 -0.00434 -0.00781 -0.01852 -0.02397 2.16782 A4 2.09835 0.00478 0.01091 0.02878 0.03934 2.13769 A5 2.12245 0.00005 -0.00094 0.00308 0.00179 2.12424 A6 2.03568 -0.00183 -0.00259 -0.01378 -0.01672 2.01896 A7 1.90283 0.00409 0.00840 0.01791 0.02605 1.92888 A8 1.90659 0.00316 0.00646 0.00316 0.00959 1.91618 A9 1.98199 -0.00993 -0.02216 -0.03539 -0.05756 1.92443 A10 1.87516 -0.00129 -0.00140 0.00446 0.00284 1.87800 A11 1.91085 0.00181 0.00085 0.00000 0.00096 1.91182 A12 1.88346 0.00254 0.00872 0.01169 0.02033 1.90379 A13 1.89927 0.00014 0.00311 0.00106 0.00411 1.90338 A14 1.90061 0.00334 0.00030 0.01739 0.01772 1.91833 A15 1.98975 -0.00912 -0.01533 -0.04033 -0.05564 1.93411 A16 1.87374 -0.00090 0.00014 0.00627 0.00613 1.87987 A17 1.88361 0.00484 0.01623 0.00552 0.02144 1.90506 A18 1.91338 0.00207 -0.00368 0.01232 0.00874 1.92212 A19 2.01717 0.00146 0.00088 -0.01552 -0.01406 2.00311 A20 2.20967 -0.00735 -0.01509 -0.02851 -0.04305 2.16662 A21 2.05633 0.00590 0.01211 0.04348 0.05610 2.11244 A22 2.13607 -0.00342 -0.00566 -0.02276 -0.02538 2.11069 A23 2.10897 0.00302 0.00485 0.01751 0.02539 2.13436 A24 2.03481 0.00073 -0.00076 -0.00782 -0.00552 2.02929 D1 -2.97989 -0.00797 -0.16893 0.00034 -0.16836 3.13494 D2 -0.09282 0.00587 0.07886 0.08308 0.16214 0.06932 D3 0.06163 -0.00539 -0.06787 -0.09384 -0.16192 -0.10029 D4 2.94870 0.00845 0.17991 -0.01111 0.16858 3.11728 D5 -2.85013 -0.00045 0.08836 -0.11885 -0.03060 -2.88073 D6 -0.80574 0.00211 0.09534 -0.10152 -0.00607 -0.81181 D7 1.29746 0.00102 0.09627 -0.10778 -0.01125 1.28621 D8 0.38875 -0.00313 -0.00958 -0.02857 -0.03844 0.35031 D9 2.43315 -0.00057 -0.00261 -0.01123 -0.01390 2.41924 D10 -1.74684 -0.00166 -0.00167 -0.01750 -0.01909 -1.76593 D11 -2.83732 -0.00052 0.04248 -0.06608 -0.02343 -2.86075 D12 -0.79997 0.00033 0.04454 -0.04838 -0.00364 -0.80361 D13 1.34259 -0.00080 0.02975 -0.04735 -0.01761 1.32497 D14 1.31471 -0.00026 0.04612 -0.06475 -0.01866 1.29606 D15 -2.93112 0.00059 0.04819 -0.04705 0.00113 -2.92999 D16 -0.78857 -0.00055 0.03339 -0.04602 -0.01284 -0.80141 D17 -0.72112 -0.00111 0.04240 -0.07658 -0.03417 -0.75529 D18 1.31623 -0.00026 0.04447 -0.05888 -0.01438 1.30185 D19 -2.82440 -0.00140 0.02967 -0.05785 -0.02835 -2.85275 D20 0.94134 -0.00011 -0.00002 -0.01829 -0.01790 0.92344 D21 -2.19359 -0.00027 -0.05699 0.08120 0.02368 -2.16991 D22 -1.17068 0.00214 -0.00538 0.00243 -0.00235 -1.17303 D23 1.97758 0.00197 -0.06235 0.10193 0.03924 2.01682 D24 3.07690 -0.00062 -0.01271 -0.01479 -0.02710 3.04980 D25 -0.05802 -0.00079 -0.06969 0.08471 0.01448 -0.04354 D26 3.13307 0.00024 0.04071 0.01027 0.05049 -3.09963 D27 -0.09923 0.00479 0.16143 -0.16729 -0.00671 -0.10594 D28 -0.00172 0.00009 -0.01800 0.11195 0.09482 0.09309 D29 3.04917 0.00463 0.10273 -0.06560 0.03762 3.08679 Item Value Threshold Converged? Maximum Force 0.039863 0.000450 NO RMS Force 0.006323 0.000300 NO Maximum Displacement 0.319793 0.001800 NO RMS Displacement 0.095831 0.001200 NO Predicted change in Energy=-6.080708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.328415 0.555176 0.083458 2 1 0 -4.382679 0.336897 0.049888 3 6 0 -2.637789 0.310319 1.168943 4 1 0 -1.583573 0.508562 1.239443 5 1 0 -3.078442 -0.165347 2.021037 6 6 0 -2.776907 1.244133 -1.129440 7 1 0 -1.693231 1.192718 -1.136141 8 1 0 -3.134042 0.750564 -2.026055 9 6 0 -3.224540 2.723790 -1.154655 10 1 0 -3.067766 3.124467 -2.150973 11 1 0 -4.285234 2.793003 -0.934039 12 6 0 -2.441011 3.532513 -0.172075 13 1 0 -1.369640 3.445753 -0.267358 14 6 0 -2.967805 4.242560 0.760354 15 1 0 -2.358549 4.833051 1.413324 16 1 0 -4.030985 4.383206 0.844517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077146 0.000000 3 C 1.309656 2.073073 0.000000 4 H 2.093550 3.046228 1.075008 0.000000 5 H 2.082271 2.416343 1.070747 1.816501 0.000000 6 C 1.499981 2.189154 2.484738 2.752584 3.464543 7 H 2.137220 3.061409 2.642769 2.474570 3.705526 8 H 2.127440 2.457591 3.263142 3.622983 4.149812 9 C 2.499321 2.913669 3.401210 3.651263 4.295752 10 H 3.414949 3.787259 4.373346 4.532187 5.313065 11 H 2.637930 2.647653 3.646961 4.152309 4.352086 12 C 3.117262 3.745838 3.495652 3.445558 4.346289 13 H 3.509318 4.340971 3.674521 3.308067 4.603998 14 C 3.766303 4.214361 3.967162 4.011032 4.585980 15 H 4.583602 5.115805 4.537929 4.396821 5.086408 16 H 3.965682 4.138567 4.316787 4.599854 4.793837 6 7 8 9 10 6 C 0.000000 7 H 1.084916 0.000000 8 H 1.084009 1.750253 0.000000 9 C 1.546091 2.165510 2.158970 0.000000 10 H 2.159580 2.578931 2.378112 1.085251 0.000000 11 H 2.170767 3.052907 2.586369 1.085602 1.753004 12 C 2.503209 2.638796 3.414203 1.494461 2.115505 13 H 2.751493 2.436321 3.670174 2.179262 2.556337 14 C 3.549412 3.810876 4.470543 2.457608 3.120248 15 H 4.418258 4.493824 5.394203 3.434158 4.015776 16 H 3.914459 4.423496 4.716013 2.720423 3.388978 11 12 13 14 15 11 H 0.000000 12 C 2.128055 0.000000 13 H 3.061247 1.079093 0.000000 14 C 2.589942 1.284952 2.060394 0.000000 15 H 3.658417 2.052240 2.393163 1.070627 0.000000 16 H 2.399301 2.070061 3.032794 1.075740 1.822894 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 -1.566497 0.023204 -0.402230 2 1 0 -1.806021 -0.145402 -1.438784 3 6 0 -1.859458 1.166458 0.165523 4 1 0 -1.642111 1.370555 1.198357 5 1 0 -2.394379 1.933272 -0.356351 6 6 0 -0.794917 -1.076480 0.265082 7 1 0 -0.821510 -0.959486 1.343343 8 1 0 -1.242574 -2.034901 0.028211 9 6 0 0.673226 -1.070822 -0.219603 10 1 0 1.135452 -2.017992 0.039214 11 1 0 0.705466 -0.972022 -1.300220 12 6 0 1.439902 0.040284 0.421541 13 1 0 1.382989 0.066024 1.498825 14 6 0 2.081649 0.943148 -0.229686 15 1 0 2.646080 1.694843 0.282774 16 1 0 2.193180 0.910357 -1.299126 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4960325 2.4276353 1.9088145 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 221.8820385147 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= 8.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001235 0.004959 -0.006621 Ang= -0.96 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000363 0.001845 -0.006531 Ang= -0.78 deg. Keep R1 ints in memory in canonical form, NReq=4723159. 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) = -231.687727539 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0009 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 -0.003218428 0.004817938 -0.001066716 2 1 0.000729247 -0.001341004 0.000426962 3 6 0.005095750 -0.010358179 0.004852678 4 1 -0.000961622 0.002299131 -0.000609314 5 1 -0.001543974 0.000966708 0.002839302 6 6 -0.001037379 -0.002914619 -0.004463463 7 1 -0.000318874 0.000069841 -0.000257805 8 1 -0.000136362 -0.000876175 -0.001009482 9 6 -0.001199651 -0.000167100 -0.007312332 10 1 0.000114700 -0.000156558 -0.001845792 11 1 0.000685856 -0.000226863 -0.001217626 12 6 0.016557053 -0.026366407 -0.024348665 13 1 -0.001263521 0.002374851 0.000508493 14 6 -0.013806387 0.036258096 0.024402720 15 1 -0.000413200 -0.000401123 0.005707283 16 1 0.000716792 -0.003978539 0.003393758 ------------------------------------------------------------------- Cartesian Forces: Max 0.036258096 RMS 0.009168615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047463443 RMS 0.006487929 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -9.97D-04 DEPred=-6.08D-03 R= 1.64D-01 Trust test= 1.64D-01 RLast= 6.41D-01 DXMaxT set to 3.57D-01 ITU= 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00238 0.00239 0.00244 Eigenvalues --- 0.00251 0.00398 0.02278 0.04142 0.04235 Eigenvalues --- 0.04738 0.05362 0.05406 0.08832 0.08963 Eigenvalues --- 0.12497 0.12591 0.15104 0.15869 0.15991 Eigenvalues --- 0.16001 0.16132 0.16262 0.21368 0.21693 Eigenvalues --- 0.21931 0.22417 0.26148 0.28441 0.28562 Eigenvalues --- 0.30956 0.36916 0.37115 0.37210 0.37225 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37572 0.62360 RFO step: Lambda=-3.42323812D-03 EMin= 2.26041784D-03 Quartic linear search produced a step of -0.43903. Iteration 1 RMS(Cart)= 0.07587373 RMS(Int)= 0.00619536 Iteration 2 RMS(Cart)= 0.00551037 RMS(Int)= 0.00271203 Iteration 3 RMS(Cart)= 0.00004535 RMS(Int)= 0.00271176 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00271176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03551 -0.00046 -0.00132 0.00288 0.00156 2.03707 R2 2.47489 0.00856 0.01011 -0.00541 0.00470 2.47959 R3 2.83455 0.00683 0.01286 -0.00376 0.00909 2.84365 R4 2.03147 -0.00056 -0.00173 0.00294 0.00122 2.03269 R5 2.02342 0.00247 0.00281 0.00038 0.00319 2.02661 R6 2.05019 -0.00032 -0.00082 0.00101 0.00018 2.05038 R7 2.04848 0.00128 0.00049 0.00091 0.00141 2.04989 R8 2.92169 0.00663 0.01327 -0.00715 0.00611 2.92780 R9 2.05083 0.00165 0.00138 0.00046 0.00185 2.05267 R10 2.05149 -0.00093 -0.00189 0.00120 -0.00069 2.05080 R11 2.82412 0.01156 0.01837 -0.00428 0.01409 2.83821 R12 2.03919 -0.00149 -0.00325 0.00331 0.00006 2.03925 R13 2.42821 0.04746 0.04499 0.00379 0.04878 2.47699 R14 2.02319 0.00302 0.00312 -0.00005 0.00307 2.02627 R15 2.03285 -0.00096 -0.00215 0.00222 0.00006 2.03292 A1 2.09911 -0.00270 -0.00620 -0.00063 -0.00577 2.09334 A2 2.01279 -0.00086 0.00218 -0.00363 -0.00039 2.01240 A3 2.16782 0.00368 0.00447 0.00389 0.00942 2.17724 A4 2.13769 -0.00181 -0.00881 0.01142 -0.00113 2.13656 A5 2.12424 0.00109 -0.00152 0.00880 0.00353 2.12777 A6 2.01896 0.00094 0.00533 -0.00623 -0.00467 2.01429 A7 1.92888 -0.00176 -0.00492 0.00435 -0.00057 1.92832 A8 1.91618 -0.00117 0.00080 -0.00096 -0.00014 1.91604 A9 1.92443 0.00490 0.00808 -0.00162 0.00646 1.93089 A10 1.87800 0.00049 -0.00234 0.00045 -0.00188 1.87612 A11 1.91182 -0.00103 0.00024 0.00050 0.00071 1.91252 A12 1.90379 -0.00155 -0.00216 -0.00275 -0.00489 1.89890 A13 1.90338 -0.00184 0.00061 -0.00709 -0.00636 1.89702 A14 1.91833 -0.00208 -0.00755 0.00458 -0.00303 1.91531 A15 1.93411 0.00571 0.01254 -0.00596 0.00662 1.94073 A16 1.87987 0.00055 -0.00258 0.00012 -0.00248 1.87739 A17 1.90506 -0.00090 0.00317 0.00337 0.00668 1.91174 A18 1.92212 -0.00160 -0.00669 0.00503 -0.00172 1.92040 A19 2.00311 -0.00131 0.00685 -0.00604 0.00204 2.00515 A20 2.16662 0.00623 0.00719 0.00310 0.01154 2.17816 A21 2.11244 -0.00486 -0.01524 0.00091 -0.01307 2.09937 A22 2.11069 0.00393 0.00676 0.01161 0.00627 2.11696 A23 2.13436 -0.00088 -0.00738 0.01888 -0.00059 2.13378 A24 2.02929 -0.00207 0.00183 -0.00254 -0.01302 2.01627 D1 3.13494 0.00098 -0.05713 0.09766 0.04021 -3.10804 D2 0.06932 -0.00275 -0.01001 -0.13297 -0.14298 -0.07366 D3 -0.10029 0.00257 0.01844 0.09249 0.11093 0.01064 D4 3.11728 -0.00116 0.06555 -0.13814 -0.07226 3.04502 D5 -2.88073 0.00083 0.08198 -0.12392 -0.04204 -2.92278 D6 -0.81181 -0.00038 0.07662 -0.12129 -0.04478 -0.85659 D7 1.28621 0.00005 0.07962 -0.12634 -0.04685 1.23935 D8 0.35031 -0.00058 0.00944 -0.11911 -0.10953 0.24078 D9 2.41924 -0.00179 0.00408 -0.11648 -0.11228 2.30697 D10 -1.76593 -0.00137 0.00708 -0.12152 -0.11434 -1.88027 D11 -2.86075 0.00053 0.04324 -0.09992 -0.05672 -2.91746 D12 -0.80361 -0.00110 0.03615 -0.10131 -0.06518 -0.86879 D13 1.32497 -0.00073 0.03081 -0.09585 -0.06500 1.25997 D14 1.29606 0.00024 0.04397 -0.10463 -0.06068 1.23538 D15 -2.92999 -0.00140 0.03688 -0.10602 -0.06914 -2.99913 D16 -0.80141 -0.00102 0.03154 -0.10055 -0.06897 -0.87038 D17 -0.75529 0.00114 0.04789 -0.10386 -0.05600 -0.81129 D18 1.30185 -0.00049 0.04081 -0.10525 -0.06446 1.23739 D19 -2.85275 -0.00012 0.03547 -0.09979 -0.06429 -2.91704 D20 0.92344 0.00114 0.00785 0.05529 0.06275 0.98619 D21 -2.16991 0.00011 -0.05461 0.10318 0.04888 -2.12103 D22 -1.17303 0.00044 -0.00314 0.06561 0.06216 -1.11087 D23 2.01682 -0.00059 -0.06560 0.11350 0.04828 2.06510 D24 3.04980 0.00125 0.00204 0.06048 0.06218 3.11199 D25 -0.04354 0.00022 -0.06042 0.10838 0.04831 0.00477 D26 -3.09963 -0.00288 0.00942 -0.15628 -0.14541 3.03814 D27 -0.10594 0.00516 0.12818 0.07578 0.20345 0.09751 D28 0.09309 -0.00409 -0.05559 -0.10535 -0.16043 -0.06733 D29 3.08679 0.00395 0.06317 0.12671 0.18843 -3.00797 Item Value Threshold Converged? Maximum Force 0.047463 0.000450 NO RMS Force 0.006488 0.000300 NO Maximum Displacement 0.220441 0.001800 NO RMS Displacement 0.075319 0.001200 NO Predicted change in Energy=-4.122075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332956 0.604504 0.118808 2 1 0 -4.399665 0.449332 0.127688 3 6 0 -2.613018 0.264426 1.161764 4 1 0 -1.551030 0.429012 1.207793 5 1 0 -3.060496 -0.107680 2.062551 6 6 0 -2.786234 1.242513 -1.129569 7 1 0 -1.704418 1.162996 -1.154126 8 1 0 -3.170944 0.727904 -2.003564 9 6 0 -3.199094 2.733845 -1.206264 10 1 0 -2.991747 3.101415 -2.207158 11 1 0 -4.267030 2.827648 -1.037593 12 6 0 -2.445338 3.558287 -0.202320 13 1 0 -1.370727 3.499028 -0.281095 14 6 0 -3.000203 4.279319 0.741260 15 1 0 -2.407681 4.772261 1.486682 16 1 0 -4.060029 4.266553 0.925365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077973 0.000000 3 C 1.312143 2.072585 0.000000 4 H 2.095697 3.046598 1.075651 0.000000 5 H 2.087960 2.418125 1.072435 1.815802 0.000000 6 C 1.504794 2.193853 2.497371 2.766003 3.476761 7 H 2.141124 3.068668 2.645057 2.478088 3.714913 8 H 2.132121 2.475801 3.247367 3.609193 4.152552 9 C 2.511539 2.905134 3.471177 3.722371 4.333431 10 H 3.429447 3.803589 4.420585 4.569387 5.341670 11 H 2.674346 2.651766 3.760722 4.262847 4.436527 12 C 3.100939 3.686991 3.569084 3.546910 4.352858 13 H 3.519735 4.317664 3.753369 3.416767 4.621292 14 C 3.741983 4.123562 4.055379 4.140364 4.582052 15 H 4.483013 4.950008 4.524191 4.435700 4.956976 16 H 3.819656 3.914438 4.262246 4.593643 4.628842 6 7 8 9 10 6 C 0.000000 7 H 1.085013 0.000000 8 H 1.084754 1.749728 0.000000 9 C 1.549325 2.168950 2.158768 0.000000 10 H 2.158461 2.554126 2.388957 1.086227 0.000000 11 H 2.171145 3.058043 2.558013 1.085235 1.751907 12 C 2.517700 2.681849 3.432499 1.501918 2.127598 13 H 2.795610 2.516064 3.726501 2.187320 2.548632 14 C 3.573230 3.870789 4.491743 2.494172 3.175012 15 H 4.409897 4.527166 5.396406 3.468923 4.096012 16 H 3.871709 4.416475 4.678796 2.763014 3.508771 11 12 13 14 15 11 H 0.000000 12 C 2.133091 0.000000 13 H 3.067835 1.079123 0.000000 14 C 2.622311 1.310765 2.075874 0.000000 15 H 3.689263 2.080355 2.412764 1.072254 0.000000 16 H 2.442642 2.092974 3.045814 1.075774 1.816885 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 -1.525459 0.043097 -0.425408 2 1 0 -1.693009 -0.066932 -1.484580 3 6 0 -1.938487 1.123478 0.194191 4 1 0 -1.765937 1.288230 1.243052 5 1 0 -2.385551 1.943433 -0.332995 6 6 0 -0.784795 -1.091153 0.229803 7 1 0 -0.849779 -1.013310 1.310067 8 1 0 -1.233234 -2.036447 -0.056571 9 6 0 0.703134 -1.093260 -0.202022 10 1 0 1.150829 -2.036919 0.096251 11 1 0 0.771152 -1.025652 -1.283011 12 6 0 1.454384 0.041861 0.432706 13 1 0 1.413787 0.066766 1.510777 14 6 0 2.092383 0.978039 -0.226560 15 1 0 2.531735 1.814933 0.279707 16 1 0 2.053048 1.053528 -1.298961 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3959156 2.3960035 1.8813337 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 220.6084229892 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.008195 0.003467 -0.008339 Ang= -1.40 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=4723128. 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) = -231.689520831 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001090772 -0.002632811 -0.003137505 2 1 0.000795414 0.000982410 0.000748292 3 6 0.002012355 0.005537294 0.008151669 4 1 -0.000476189 -0.001612913 -0.002393484 5 1 -0.000706764 -0.004118144 -0.000752809 6 6 -0.000667558 -0.001702474 -0.001289059 7 1 -0.000241261 0.000187299 0.000250874 8 1 -0.000347879 -0.000638595 -0.000550134 9 6 -0.001053983 0.000994227 -0.003350108 10 1 0.000278849 0.000273901 -0.000485224 11 1 0.000336571 -0.000228597 -0.000737623 12 6 0.002784904 -0.001653145 -0.004258210 13 1 -0.001455151 0.002911479 -0.000460608 14 6 -0.000793149 -0.008126665 0.015267194 15 1 0.000564841 0.005445669 -0.002004870 16 1 0.000059775 0.004381066 -0.004998396 ------------------------------------------------------------------- Cartesian Forces: Max 0.015267194 RMS 0.003492974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006955477 RMS 0.002174357 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.79D-03 DEPred=-4.12D-03 R= 4.35D-01 Trust test= 4.35D-01 RLast= 5.15D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00237 0.00237 0.00238 0.00242 Eigenvalues --- 0.00258 0.01746 0.02702 0.04124 0.04217 Eigenvalues --- 0.05124 0.05363 0.05402 0.08882 0.08952 Eigenvalues --- 0.12544 0.12597 0.15210 0.15901 0.15990 Eigenvalues --- 0.16002 0.16221 0.16261 0.21647 0.21688 Eigenvalues --- 0.21931 0.22920 0.26447 0.28441 0.28651 Eigenvalues --- 0.31581 0.36954 0.37113 0.37209 0.37225 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.38049 0.61646 RFO step: Lambda=-3.57984033D-03 EMin= 1.63723143D-03 Quartic linear search produced a step of -0.34093. Iteration 1 RMS(Cart)= 0.10047744 RMS(Int)= 0.00677295 Iteration 2 RMS(Cart)= 0.00736912 RMS(Int)= 0.00182753 Iteration 3 RMS(Cart)= 0.00006931 RMS(Int)= 0.00182645 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00182645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03707 -0.00092 -0.00053 -0.00190 -0.00243 2.03464 R2 2.47959 0.00448 -0.00160 0.00951 0.00790 2.48749 R3 2.84365 0.00276 -0.00310 0.01276 0.00966 2.85331 R4 2.03269 -0.00082 -0.00041 -0.00257 -0.00299 2.02970 R5 2.02661 0.00109 -0.00109 0.00319 0.00211 2.02872 R6 2.05038 -0.00026 -0.00006 -0.00130 -0.00137 2.04901 R7 2.04989 0.00087 -0.00048 0.00269 0.00221 2.05209 R8 2.92780 0.00371 -0.00208 0.01316 0.01107 2.93887 R9 2.05267 0.00059 -0.00063 0.00279 0.00217 2.05484 R10 2.05080 -0.00047 0.00024 -0.00255 -0.00231 2.04848 R11 2.83821 0.00458 -0.00480 0.02442 0.01962 2.85783 R12 2.03925 -0.00158 -0.00002 -0.00477 -0.00479 2.03445 R13 2.47699 0.00696 -0.01663 0.05677 0.04014 2.51712 R14 2.02627 0.00142 -0.00105 0.00475 0.00371 2.02997 R15 2.03292 -0.00097 -0.00002 -0.00321 -0.00323 2.02969 A1 2.09334 -0.00111 0.00197 -0.00592 -0.00409 2.08925 A2 2.01240 -0.00038 0.00013 0.00154 0.00154 2.01394 A3 2.17724 0.00149 -0.00321 0.00576 0.00242 2.17966 A4 2.13656 -0.00156 0.00039 -0.00355 -0.01177 2.12479 A5 2.12777 0.00041 -0.00121 0.00705 -0.00276 2.12501 A6 2.01429 0.00160 0.00159 0.01476 0.00764 2.02193 A7 1.92832 -0.00141 0.00019 -0.00494 -0.00473 1.92359 A8 1.91604 -0.00104 0.00005 0.00078 0.00080 1.91684 A9 1.93089 0.00376 -0.00220 0.01209 0.00989 1.94078 A10 1.87612 0.00059 0.00064 -0.00251 -0.00188 1.87425 A11 1.91252 -0.00084 -0.00024 -0.00394 -0.00417 1.90835 A12 1.89890 -0.00116 0.00167 -0.00189 -0.00025 1.89866 A13 1.89702 -0.00063 0.00217 -0.00441 -0.00232 1.89470 A14 1.91531 -0.00113 0.00103 -0.01054 -0.00950 1.90581 A15 1.94073 0.00289 -0.00226 0.01638 0.01410 1.95484 A16 1.87739 0.00027 0.00085 -0.00426 -0.00343 1.87395 A17 1.91174 -0.00092 -0.00228 0.00708 0.00476 1.91650 A18 1.92040 -0.00058 0.00059 -0.00490 -0.00426 1.91614 A19 2.00515 0.00043 -0.00070 0.00586 0.00472 2.00987 A20 2.17816 0.00186 -0.00393 0.01202 0.00764 2.18580 A21 2.09937 -0.00224 0.00445 -0.01607 -0.01205 2.08731 A22 2.11696 0.00202 -0.00214 0.01469 0.01301 2.12997 A23 2.13378 -0.00102 0.00020 -0.00597 -0.00531 2.12847 A24 2.01627 0.00067 0.00444 0.00357 0.00847 2.02474 D1 -3.10804 -0.00210 -0.01371 -0.11399 -0.12708 3.04806 D2 -0.07366 0.00327 0.04875 0.10081 0.14899 0.07533 D3 0.01064 -0.00179 -0.03782 -0.03750 -0.07475 -0.06412 D4 3.04502 0.00358 0.02464 0.17730 0.20132 -3.03685 D5 -2.92278 0.00017 0.01433 -0.05701 -0.04267 -2.96544 D6 -0.85659 -0.00061 0.01527 -0.06264 -0.04736 -0.90395 D7 1.23935 -0.00033 0.01597 -0.05682 -0.04082 1.19853 D8 0.24078 -0.00012 0.03734 -0.13024 -0.09291 0.14787 D9 2.30697 -0.00090 0.03828 -0.13586 -0.09761 2.20936 D10 -1.88027 -0.00062 0.03898 -0.13004 -0.09107 -1.97134 D11 -2.91746 0.00008 0.01934 -0.06829 -0.04897 -2.96643 D12 -0.86879 -0.00059 0.02222 -0.08195 -0.05972 -0.92850 D13 1.25997 -0.00017 0.02216 -0.08441 -0.06227 1.19770 D14 1.23538 -0.00006 0.02069 -0.06739 -0.04671 1.18867 D15 -2.99913 -0.00073 0.02357 -0.08105 -0.05745 -3.05659 D16 -0.87038 -0.00030 0.02351 -0.08351 -0.06001 -0.93039 D17 -0.81129 0.00039 0.01909 -0.06105 -0.04196 -0.85325 D18 1.23739 -0.00028 0.02198 -0.07471 -0.05271 1.18468 D19 -2.91704 0.00014 0.02192 -0.07717 -0.05527 -2.97231 D20 0.98619 0.00094 -0.02139 0.10046 0.07919 1.06537 D21 -2.12103 -0.00039 -0.01666 0.03972 0.02298 -2.09805 D22 -1.11087 0.00049 -0.02119 0.09090 0.06978 -1.04109 D23 2.06510 -0.00085 -0.01646 0.03016 0.01358 2.07868 D24 3.11199 0.00105 -0.02120 0.09476 0.07366 -3.09754 D25 0.00477 -0.00028 -0.01647 0.03402 0.01745 0.02222 D26 3.03814 0.00553 0.04957 0.07110 0.12053 -3.12451 D27 0.09751 -0.00483 -0.06936 -0.00484 -0.07435 0.02316 D28 -0.06733 0.00408 0.05469 0.00685 0.06169 -0.00564 D29 -3.00797 -0.00628 -0.06424 -0.06909 -0.13319 -3.14115 Item Value Threshold Converged? Maximum Force 0.006955 0.000450 NO RMS Force 0.002174 0.000300 NO Maximum Displacement 0.418673 0.001800 NO RMS Displacement 0.100850 0.001200 NO Predicted change in Energy=-2.819876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330910 0.631750 0.173769 2 1 0 -4.401979 0.534282 0.224378 3 6 0 -2.589073 0.204499 1.173692 4 1 0 -1.516211 0.207460 1.122857 5 1 0 -3.016287 -0.304177 2.017047 6 6 0 -2.795482 1.237527 -1.101446 7 1 0 -1.716777 1.134927 -1.140857 8 1 0 -3.203101 0.710599 -1.959011 9 6 0 -3.174138 2.741880 -1.211655 10 1 0 -2.928408 3.088171 -2.212694 11 1 0 -4.245375 2.849914 -1.085721 12 6 0 -2.450462 3.584953 -0.185706 13 1 0 -1.376513 3.574841 -0.260323 14 6 0 -3.037832 4.328070 0.750782 15 1 0 -2.472342 4.920714 1.445713 16 1 0 -4.105720 4.365955 0.859402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076685 0.000000 3 C 1.316325 2.072820 0.000000 4 H 2.091392 3.040022 1.074070 0.000000 5 H 2.091081 2.415950 1.073550 1.819773 0.000000 6 C 1.509908 2.198453 2.507191 2.764976 3.485771 7 H 2.141694 3.071636 2.642676 2.454551 3.705685 8 H 2.138061 2.497116 3.232182 3.549177 4.107762 9 C 2.529156 2.905731 3.531358 3.823866 4.441610 10 H 3.448365 3.825321 4.460755 4.628034 5.422772 11 H 2.709763 2.665152 3.853117 4.394169 4.591962 12 C 3.102550 3.644609 3.646183 3.740671 4.505286 13 H 3.559479 4.316640 3.858227 3.643070 4.787698 14 C 3.752549 4.065811 4.169422 4.408310 4.802249 15 H 4.555238 4.945295 4.725496 4.820081 5.284106 16 H 3.874882 3.895220 4.440350 4.905919 4.933268 6 7 8 9 10 6 C 0.000000 7 H 1.084289 0.000000 8 H 1.085922 1.748882 0.000000 9 C 1.555186 2.170532 2.164598 0.000000 10 H 2.162736 2.536148 2.406795 1.087373 0.000000 11 H 2.168462 3.055819 2.534885 1.084011 1.749639 12 C 2.543231 2.730061 3.460201 1.512300 2.141006 13 H 2.860769 2.616162 3.798138 2.197797 2.541059 14 C 3.611223 3.939498 4.522874 2.527002 3.214267 15 H 4.489800 4.646871 5.463628 3.507342 4.117057 16 H 3.917742 4.488610 4.703170 2.791907 3.529387 11 12 13 14 15 11 H 0.000000 12 C 2.138229 0.000000 13 H 3.071998 1.076586 0.000000 14 C 2.648745 1.332005 2.085586 0.000000 15 H 3.720218 2.108617 2.433675 1.074215 0.000000 16 H 2.470099 2.107627 3.054213 1.074066 1.821934 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 -1.501142 0.072752 -0.449129 2 1 0 -1.597936 0.019746 -1.520144 3 6 0 -2.020422 1.091387 0.203131 4 1 0 -2.017733 1.135775 1.276280 5 1 0 -2.601339 1.844314 -0.295010 6 6 0 -0.784958 -1.090255 0.194545 7 1 0 -0.888458 -1.043571 1.272874 8 1 0 -1.230326 -2.024551 -0.134035 9 6 0 0.724896 -1.096842 -0.178147 10 1 0 1.159177 -2.036877 0.153686 11 1 0 0.825949 -1.056547 -1.256686 12 6 0 1.468451 0.060946 0.449310 13 1 0 1.460266 0.080656 1.525684 14 6 0 2.126488 1.005406 -0.220928 15 1 0 2.651294 1.798229 0.279020 16 1 0 2.159230 1.022474 -1.294359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4339099 2.2987095 1.8279246 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 218.8816481682 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= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.005361 0.005777 -0.005577 Ang= -1.11 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=4722861. 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) = -231.690057972 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489785 -0.002493232 -0.001299062 2 1 -0.000193127 0.001957841 0.000769564 3 6 -0.000214014 -0.012323271 -0.006505701 4 1 0.000516874 0.004419372 0.001774210 5 1 -0.000704864 0.005210064 0.002836792 6 6 0.000184842 0.003877703 0.003085336 7 1 0.000424230 -0.000005029 0.000413091 8 1 -0.000943821 -0.000249323 0.000647349 9 6 -0.000914192 -0.000087173 0.001515068 10 1 0.000976606 0.000776449 0.001102697 11 1 -0.000664343 0.000152438 -0.000219635 12 6 -0.009205107 0.012220332 0.010786817 13 1 0.000171424 -0.000136679 0.000882448 14 6 0.008719674 -0.011744692 -0.013997299 15 1 0.000639612 -0.001134612 -0.000862300 16 1 -0.000283581 -0.000440188 -0.000929374 ------------------------------------------------------------------- Cartesian Forces: Max 0.013997299 RMS 0.004710175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022533648 RMS 0.003098055 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.37D-04 DEPred=-2.82D-03 R= 1.90D-01 Trust test= 1.90D-01 RLast= 4.54D-01 DXMaxT set to 3.57D-01 ITU= 0 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00237 0.00238 0.00239 0.00240 Eigenvalues --- 0.00259 0.02076 0.03471 0.04065 0.04157 Eigenvalues --- 0.05239 0.05359 0.05394 0.08977 0.09085 Eigenvalues --- 0.12602 0.12692 0.15099 0.15903 0.15992 Eigenvalues --- 0.16005 0.16192 0.16254 0.21390 0.21679 Eigenvalues --- 0.21939 0.22615 0.26137 0.28458 0.28582 Eigenvalues --- 0.31841 0.36960 0.37117 0.37215 0.37225 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.38005 0.70297 RFO step: Lambda=-1.71460613D-03 EMin= 1.92058239D-03 Quartic linear search produced a step of -0.43932. Iteration 1 RMS(Cart)= 0.04136196 RMS(Int)= 0.00260927 Iteration 2 RMS(Cart)= 0.00289991 RMS(Int)= 0.00055642 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00055640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03464 0.00005 0.00107 -0.00248 -0.00141 2.03323 R2 2.48749 -0.00079 -0.00347 0.01540 0.01192 2.49942 R3 2.85331 -0.00107 -0.00425 0.00419 -0.00005 2.85326 R4 2.02970 0.00044 0.00131 -0.00132 0.00000 2.02969 R5 2.02872 0.00004 -0.00093 0.00150 0.00058 2.02929 R6 2.04901 0.00041 0.00060 0.00004 0.00064 2.04965 R7 2.05209 -0.00004 -0.00097 0.00102 0.00005 2.05215 R8 2.93887 -0.00012 -0.00487 0.00762 0.00275 2.94163 R9 2.05484 -0.00055 -0.00095 0.00012 -0.00083 2.05401 R10 2.04848 0.00065 0.00102 0.00000 0.00102 2.04950 R11 2.85783 -0.00346 -0.00862 0.00396 -0.00466 2.85317 R12 2.03445 0.00011 0.00211 -0.00306 -0.00096 2.03349 R13 2.51712 -0.02253 -0.01763 -0.01584 -0.03347 2.48365 R14 2.02997 -0.00085 -0.00163 0.00073 -0.00090 2.02907 R15 2.02969 0.00017 0.00142 -0.00170 -0.00028 2.02941 A1 2.08925 -0.00004 0.00180 -0.00126 -0.00046 2.08879 A2 2.01394 -0.00026 -0.00067 0.00122 -0.00046 2.01348 A3 2.17966 0.00034 -0.00106 0.00168 -0.00038 2.17928 A4 2.12479 0.00033 0.00517 -0.00466 -0.00178 2.12301 A5 2.12501 0.00051 0.00121 0.00434 0.00327 2.12828 A6 2.02193 0.00041 -0.00335 0.01435 0.00870 2.03063 A7 1.92359 -0.00121 0.00208 -0.00670 -0.00470 1.91888 A8 1.91684 -0.00166 -0.00035 -0.00896 -0.00927 1.90757 A9 1.94078 0.00368 -0.00434 0.02073 0.01639 1.95717 A10 1.87425 0.00087 0.00082 0.00236 0.00317 1.87741 A11 1.90835 -0.00054 0.00183 0.00051 0.00232 1.91067 A12 1.89866 -0.00124 0.00011 -0.00861 -0.00844 1.89021 A13 1.89470 0.00049 0.00102 -0.00128 -0.00023 1.89448 A14 1.90581 0.00016 0.00417 -0.00048 0.00365 1.90946 A15 1.95484 0.00007 -0.00620 0.01061 0.00439 1.95923 A16 1.87395 0.00016 0.00151 0.00095 0.00248 1.87643 A17 1.91650 -0.00120 -0.00209 -0.01308 -0.01515 1.90135 A18 1.91614 0.00033 0.00187 0.00289 0.00471 1.92085 A19 2.00987 0.00149 -0.00207 0.00615 0.00427 2.01413 A20 2.18580 -0.00171 -0.00336 -0.00022 -0.00339 2.18241 A21 2.08731 0.00024 0.00530 -0.00625 -0.00076 2.08655 A22 2.12997 -0.00102 -0.00571 0.00064 -0.00424 2.12573 A23 2.12847 -0.00052 0.00233 -0.01039 -0.00722 2.12124 A24 2.02474 0.00155 -0.00372 0.01066 0.00778 2.03252 D1 3.04806 0.00486 0.05583 0.09533 0.15107 -3.08405 D2 0.07533 -0.00435 -0.06545 -0.00859 -0.07402 0.00131 D3 -0.06412 0.00332 0.03284 0.02439 0.05721 -0.00691 D4 -3.03685 -0.00590 -0.08844 -0.07953 -0.16789 3.07845 D5 -2.96544 -0.00057 0.01875 -0.09231 -0.07359 -3.03903 D6 -0.90395 -0.00125 0.02081 -0.09894 -0.07812 -0.98207 D7 1.19853 -0.00153 0.01793 -0.10227 -0.08435 1.11419 D8 0.14787 0.00091 0.04082 -0.02415 0.01666 0.16452 D9 2.20936 0.00023 0.04288 -0.03078 0.01213 2.22149 D10 -1.97134 -0.00004 0.04001 -0.03410 0.00590 -1.96544 D11 -2.96643 -0.00026 0.02151 -0.00971 0.01184 -2.95459 D12 -0.92850 0.00029 0.02623 -0.00955 0.01670 -0.91180 D13 1.19770 0.00087 0.02736 0.00078 0.02818 1.22588 D14 1.18867 -0.00078 0.02052 -0.01522 0.00528 1.19395 D15 -3.05659 -0.00024 0.02524 -0.01506 0.01014 -3.04644 D16 -0.93039 0.00035 0.02636 -0.00473 0.02163 -0.90876 D17 -0.85325 -0.00081 0.01843 -0.01345 0.00498 -0.84827 D18 1.18468 -0.00027 0.02316 -0.01329 0.00984 1.19452 D19 -2.97231 0.00032 0.02428 -0.00296 0.02132 -2.95098 D20 1.06537 -0.00059 -0.03479 -0.00069 -0.03555 1.02983 D21 -2.09805 -0.00001 -0.01009 -0.01844 -0.02850 -2.12655 D22 -1.04109 -0.00043 -0.03066 0.00288 -0.02782 -1.06891 D23 2.07868 0.00015 -0.00596 -0.01487 -0.02078 2.05790 D24 -3.09754 -0.00010 -0.03236 0.00780 -0.02460 -3.12214 D25 0.02222 0.00048 -0.00767 -0.00995 -0.01755 0.00467 D26 -3.12451 -0.00061 -0.05295 0.19646 0.14361 -2.98090 D27 0.02316 -0.00053 0.03266 0.00926 0.04196 0.06512 D28 -0.00564 0.00000 -0.02710 0.17813 0.15098 0.14534 D29 -3.14115 0.00009 0.05851 -0.00907 0.04933 -3.09182 Item Value Threshold Converged? Maximum Force 0.022534 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.167779 0.001800 NO RMS Displacement 0.041162 0.001200 NO Predicted change in Energy=-1.790577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.331368 0.582058 0.144786 2 1 0 -4.404069 0.540793 0.217311 3 6 0 -2.589723 0.135861 1.144903 4 1 0 -1.518312 0.209519 1.128368 5 1 0 -3.025643 -0.272307 2.037394 6 6 0 -2.792282 1.238192 -1.103658 7 1 0 -1.712538 1.140625 -1.136139 8 1 0 -3.193523 0.732287 -1.976786 9 6 0 -3.180149 2.743290 -1.189541 10 1 0 -2.933766 3.107613 -2.183518 11 1 0 -4.251952 2.847119 -1.060301 12 6 0 -2.451658 3.580836 -0.166108 13 1 0 -1.377713 3.555664 -0.228986 14 6 0 -3.030025 4.323154 0.751400 15 1 0 -2.470845 5.009499 1.358989 16 1 0 -4.097044 4.337160 0.872111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075941 0.000000 3 C 1.322635 2.077558 0.000000 4 H 2.096042 3.044234 1.074067 0.000000 5 H 2.098897 2.423611 1.073856 1.824975 0.000000 6 C 1.509880 2.197539 2.512407 2.768232 3.493175 7 H 2.138545 3.071801 2.642377 2.456150 3.713749 8 H 2.131346 2.513195 3.235002 3.566735 4.141380 9 C 2.544450 2.885863 3.549215 3.815023 4.419368 10 H 3.457964 3.809768 4.475273 4.622883 5.408178 11 H 2.725842 2.640941 3.869994 4.384061 4.564029 12 C 3.140576 3.633287 3.688586 3.729957 4.475666 13 H 3.577542 4.295050 3.879638 3.613705 4.743997 14 C 3.801920 4.059495 4.228728 4.398792 4.772008 15 H 4.670870 5.001011 4.879786 4.899011 5.354018 16 H 3.900777 3.864638 4.471840 4.873700 4.873702 6 7 8 9 10 6 C 0.000000 7 H 1.084630 0.000000 8 H 1.085950 1.751212 0.000000 9 C 1.556643 2.173768 2.159645 0.000000 10 H 2.163527 2.541150 2.398413 1.086933 0.000000 11 H 2.172823 3.060473 2.536282 1.084549 1.751310 12 C 2.546174 2.727982 3.455886 1.509834 2.127513 13 H 2.852496 2.601432 3.784631 2.198043 2.538158 14 C 3.607596 3.927730 4.512655 2.507142 3.178136 15 H 4.515607 4.665713 5.472129 3.483364 4.047323 16 H 3.899958 4.465061 4.682699 2.762522 3.493117 11 12 13 14 15 11 H 0.000000 12 C 2.139855 0.000000 13 H 3.074796 1.076079 0.000000 14 C 2.637053 1.314293 2.068896 0.000000 15 H 3.701513 2.089825 2.414588 1.073739 0.000000 16 H 2.445084 2.087396 3.036101 1.073917 1.825819 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 -1.534619 0.051194 -0.446457 2 1 0 -1.578424 0.019693 -1.521044 3 6 0 -2.065047 1.075400 0.200853 4 1 0 -1.993629 1.165031 1.268789 5 1 0 -2.544902 1.886204 -0.314417 6 6 0 -0.778282 -1.082474 0.203537 7 1 0 -0.876187 -1.022163 1.282054 8 1 0 -1.208295 -2.028338 -0.112242 9 6 0 0.729943 -1.078349 -0.181660 10 1 0 1.175170 -2.011170 0.154559 11 1 0 0.825988 -1.041398 -1.261315 12 6 0 1.476868 0.074804 0.444390 13 1 0 1.453660 0.110452 1.519627 14 6 0 2.141840 0.993077 -0.220405 15 1 0 2.773327 1.705259 0.276523 16 1 0 2.149073 1.014522 -1.294084 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5361127 2.2522590 1.8090796 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 218.7692746488 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002423 -0.000580 -0.000226 Ang= 0.29 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=4722890. 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) = -231.690127366 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.005732979 0.002084973 0.008151050 2 1 -0.000597163 -0.001670334 -0.000602419 3 6 -0.005282614 0.005840761 -0.005634614 4 1 0.000363919 -0.001670601 -0.000721767 5 1 -0.000053785 -0.001350889 -0.001276127 6 6 -0.000397171 -0.001054202 -0.000933705 7 1 0.000121735 0.000234436 -0.000307711 8 1 0.000182655 -0.000432764 -0.000381337 9 6 0.000605480 -0.004995025 0.004732447 10 1 0.000449797 0.000000599 0.000511150 11 1 -0.000150096 0.000238179 -0.000129288 12 6 0.000200481 -0.002018919 -0.001262610 13 1 0.000642611 0.002273229 -0.002615183 14 6 -0.001735018 0.006442182 -0.004284149 15 1 0.000491140 -0.005411161 0.005183585 16 1 -0.000574949 0.001489535 -0.000429324 ------------------------------------------------------------------- Cartesian Forces: Max 0.008151050 RMS 0.002882773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009510687 RMS 0.001808571 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -6.94D-05 DEPred=-1.79D-03 R= 3.88D-02 Trust test= 3.88D-02 RLast= 3.68D-01 DXMaxT set to 1.78D-01 ITU= -1 0 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00225 0.00238 0.00238 0.00245 Eigenvalues --- 0.00735 0.02146 0.03804 0.04053 0.04541 Eigenvalues --- 0.05081 0.05343 0.05377 0.09117 0.09147 Eigenvalues --- 0.12701 0.12718 0.15214 0.15895 0.15995 Eigenvalues --- 0.16018 0.16142 0.16253 0.21073 0.21694 Eigenvalues --- 0.22066 0.22494 0.27650 0.28456 0.28793 Eigenvalues --- 0.32961 0.36965 0.37118 0.37213 0.37223 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37244 Eigenvalues --- 0.37874 0.69483 RFO step: Lambda=-1.81446567D-03 EMin= 1.66001314D-03 Quartic linear search produced a step of -0.48872. Iteration 1 RMS(Cart)= 0.09134423 RMS(Int)= 0.00749713 Iteration 2 RMS(Cart)= 0.00812635 RMS(Int)= 0.00065248 Iteration 3 RMS(Cart)= 0.00010903 RMS(Int)= 0.00064412 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03323 0.00062 0.00069 -0.00027 0.00041 2.03365 R2 2.49942 -0.00951 -0.00583 0.00887 0.00304 2.50246 R3 2.85326 -0.00153 0.00003 0.00293 0.00295 2.85621 R4 2.02969 0.00026 0.00000 0.00097 0.00097 2.03066 R5 2.02929 -0.00053 -0.00028 0.00226 0.00198 2.03127 R6 2.04965 0.00011 -0.00031 0.00103 0.00071 2.05037 R7 2.05215 0.00044 -0.00003 0.00155 0.00153 2.05367 R8 2.94163 -0.00199 -0.00135 0.00535 0.00400 2.94563 R9 2.05401 -0.00037 0.00041 -0.00036 0.00005 2.05406 R10 2.04950 0.00016 -0.00050 0.00108 0.00058 2.05008 R11 2.85317 -0.00124 0.00228 -0.00057 0.00171 2.85488 R12 2.03349 0.00074 0.00047 -0.00086 -0.00040 2.03310 R13 2.48365 0.00255 0.01636 -0.02934 -0.01298 2.47067 R14 2.02907 -0.00027 0.00044 0.00036 0.00080 2.02987 R15 2.02941 0.00054 0.00014 -0.00004 0.00010 2.02951 A1 2.08879 -0.00004 0.00023 -0.00397 -0.00344 2.08534 A2 2.01348 0.00025 0.00022 -0.00172 -0.00119 2.01229 A3 2.17928 -0.00013 0.00018 0.00563 0.00612 2.18540 A4 2.12301 0.00039 0.00087 -0.00716 -0.00330 2.11971 A5 2.12828 -0.00044 -0.00160 0.00076 0.00216 2.13043 A6 2.03063 0.00019 -0.00425 0.00366 0.00240 2.03303 A7 1.91888 0.00080 0.00230 -0.00608 -0.00382 1.91507 A8 1.90757 0.00085 0.00453 -0.01250 -0.00795 1.89962 A9 1.95717 -0.00244 -0.00801 0.02442 0.01641 1.97357 A10 1.87741 -0.00046 -0.00155 0.00361 0.00206 1.87947 A11 1.91067 0.00052 -0.00113 0.00299 0.00184 1.91251 A12 1.89021 0.00080 0.00413 -0.01338 -0.00923 1.88098 A13 1.89448 -0.00041 0.00011 -0.00582 -0.00568 1.88879 A14 1.90946 0.00012 -0.00179 0.00455 0.00273 1.91219 A15 1.95923 0.00090 -0.00215 0.01077 0.00861 1.96784 A16 1.87643 0.00019 -0.00121 0.00222 0.00102 1.87745 A17 1.90135 -0.00040 0.00741 -0.01803 -0.01061 1.89074 A18 1.92085 -0.00043 -0.00230 0.00569 0.00335 1.92420 A19 2.01413 -0.00050 -0.00208 0.00708 0.00498 2.01912 A20 2.18241 -0.00004 0.00166 0.00048 0.00213 2.18454 A21 2.08655 0.00055 0.00037 -0.00764 -0.00728 2.07927 A22 2.12573 0.00051 0.00207 -0.00086 0.00179 2.12752 A23 2.12124 0.00056 0.00353 -0.00836 -0.00425 2.11700 A24 2.03252 -0.00066 -0.00380 0.00328 0.00007 2.03259 D1 -3.08405 -0.00233 -0.07383 0.03571 -0.03810 -3.12215 D2 0.00131 0.00076 0.03618 -0.02466 0.01153 0.01283 D3 -0.00691 -0.00083 -0.02796 0.03438 0.00641 -0.00050 D4 3.07845 0.00226 0.08205 -0.02599 0.05603 3.13449 D5 -3.03903 0.00025 0.03596 -0.08223 -0.04625 -3.08529 D6 -0.98207 0.00066 0.03818 -0.08885 -0.05066 -1.03273 D7 1.11419 0.00068 0.04122 -0.09842 -0.05719 1.05699 D8 0.16452 -0.00119 -0.00814 -0.08086 -0.08902 0.07551 D9 2.22149 -0.00077 -0.00593 -0.08749 -0.09342 2.12807 D10 -1.96544 -0.00076 -0.00288 -0.09706 -0.09996 -2.06540 D11 -2.95459 -0.00037 -0.00579 -0.02113 -0.02690 -2.98149 D12 -0.91180 -0.00031 -0.00816 -0.01924 -0.02740 -0.93920 D13 1.22588 -0.00016 -0.01377 -0.00145 -0.01520 1.21068 D14 1.19395 -0.00011 -0.00258 -0.03200 -0.03459 1.15936 D15 -3.04644 -0.00005 -0.00496 -0.03011 -0.03508 -3.08153 D16 -0.90876 0.00010 -0.01057 -0.01232 -0.02289 -0.93165 D17 -0.84827 -0.00030 -0.00243 -0.03040 -0.03284 -0.88111 D18 1.19452 -0.00024 -0.00481 -0.02851 -0.03333 1.16118 D19 -2.95098 -0.00008 -0.01042 -0.01072 -0.02114 -2.97213 D20 1.02983 -0.00061 0.01737 -0.02290 -0.00553 1.02430 D21 -2.12655 -0.00007 0.01393 -0.02958 -0.01568 -2.14224 D22 -1.06891 -0.00040 0.01360 -0.01031 0.00331 -1.06560 D23 2.05790 0.00014 0.01015 -0.01699 -0.00684 2.05106 D24 -3.12214 -0.00015 0.01202 -0.00562 0.00643 -3.11571 D25 0.00467 0.00040 0.00858 -0.01230 -0.00373 0.00094 D26 -2.98090 -0.00676 -0.07019 -0.12219 -0.19237 3.10992 D27 0.06512 -0.00150 -0.02051 -0.19870 -0.21926 -0.15413 D28 0.14534 -0.00620 -0.07379 -0.12901 -0.20275 -0.05741 D29 -3.09182 -0.00094 -0.02411 -0.20552 -0.22964 2.96173 Item Value Threshold Converged? Maximum Force 0.009511 0.000450 NO RMS Force 0.001809 0.000300 NO Maximum Displacement 0.407247 0.001800 NO RMS Displacement 0.094292 0.001200 NO Predicted change in Energy=-1.875855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.312910 0.588295 0.187502 2 1 0 -4.383507 0.586474 0.296768 3 6 0 -2.559987 0.054382 1.137065 4 1 0 -1.487573 0.054812 1.068873 5 1 0 -2.984213 -0.395435 2.016333 6 6 0 -2.793251 1.245313 -1.070567 7 1 0 -1.713718 1.146495 -1.116215 8 1 0 -3.208671 0.730363 -1.932713 9 6 0 -3.185166 2.749975 -1.180701 10 1 0 -2.918758 3.098650 -2.175153 11 1 0 -4.259732 2.854163 -1.074096 12 6 0 -2.472914 3.614865 -0.167295 13 1 0 -1.398132 3.596952 -0.212202 14 6 0 -3.060453 4.380307 0.714893 15 1 0 -2.501509 4.953090 1.431359 16 1 0 -4.120116 4.552666 0.686375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076160 0.000000 3 C 1.324245 2.077125 0.000000 4 H 2.096014 3.043886 1.074579 0.000000 5 H 2.102472 2.424680 1.074903 1.827658 0.000000 6 C 1.511442 2.198314 2.519200 2.774760 3.501068 7 H 2.137447 3.072119 2.643133 2.453065 3.715450 8 H 2.127525 2.524188 3.209560 3.525346 4.112514 9 C 2.561476 2.880915 3.609586 3.899527 4.489434 10 H 3.469781 3.816662 4.512990 4.673002 5.457241 11 H 2.760843 2.652734 3.951852 4.484813 4.662358 12 C 3.160949 3.610661 3.792885 3.895251 4.594798 13 H 3.588614 4.270186 3.964875 3.767746 4.839543 14 C 3.836825 4.039612 4.375194 4.616184 4.950482 15 H 4.610530 4.888410 4.907889 5.015235 5.402029 16 H 4.076358 3.993976 4.782436 5.225637 5.248121 6 7 8 9 10 6 C 0.000000 7 H 1.085007 0.000000 8 H 1.086758 1.753488 0.000000 9 C 1.558761 2.177260 2.155204 0.000000 10 H 2.161185 2.526733 2.398252 1.086960 0.000000 11 H 2.176919 3.065956 2.520412 1.084856 1.752231 12 C 2.556031 2.751304 3.460981 1.510739 2.120554 13 H 2.865895 2.630888 3.802044 2.202011 2.532545 14 C 3.617658 3.952744 4.511527 2.503360 3.164662 15 H 4.482450 4.647678 5.445042 3.484819 4.076760 16 H 3.973161 4.543356 4.722325 2.758587 3.427210 11 12 13 14 15 11 H 0.000000 12 C 2.143286 0.000000 13 H 3.079505 1.075869 0.000000 14 C 2.639671 1.307424 2.058266 0.000000 15 H 3.711354 2.085032 2.399551 1.074162 0.000000 16 H 2.450238 2.078822 3.021594 1.073968 1.826262 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 -1.528334 0.060615 -0.458525 2 1 0 -1.516737 0.062701 -1.534620 3 6 0 -2.171449 1.020733 0.188161 4 1 0 -2.188576 1.059344 1.261910 5 1 0 -2.697134 1.803395 -0.328087 6 6 0 -0.760849 -1.066502 0.193420 7 1 0 -0.879115 -1.014967 1.270730 8 1 0 -1.177480 -2.013393 -0.139533 9 6 0 0.755802 -1.061236 -0.166408 10 1 0 1.195977 -1.983813 0.203159 11 1 0 0.873206 -1.051392 -1.244848 12 6 0 1.498668 0.100340 0.451026 13 1 0 1.460913 0.160367 1.524555 14 6 0 2.185260 0.993350 -0.212662 15 1 0 2.670718 1.816114 0.278473 16 1 0 2.383643 0.877845 -1.261810 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7117622 2.1535399 1.7607565 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 217.9026574890 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= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.001891 0.005990 -0.007653 Ang= 1.13 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=4722779. 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) = -231.689736691 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.005327275 -0.000099338 0.008490962 2 1 -0.000560622 -0.000514980 -0.000239645 3 6 -0.005358871 0.004518732 -0.008456741 4 1 -0.000001448 -0.000536338 0.000246025 5 1 0.000120275 0.000687683 -0.001417578 6 6 0.000139168 0.000682777 0.001115191 7 1 -0.000215732 0.000511161 -0.000650825 8 1 0.000625443 -0.000202179 -0.000147105 9 6 0.002153440 0.001752935 -0.001188567 10 1 -0.000740926 -0.001642013 -0.001075287 11 1 0.000243338 0.000003374 0.000368616 12 6 0.004589003 -0.008454546 -0.005913081 13 1 0.001031613 -0.005725490 0.002414928 14 6 -0.004848839 0.014107425 0.000812568 15 1 -0.000539032 0.000671927 -0.001039253 16 1 -0.001964084 -0.005761129 0.006679792 ------------------------------------------------------------------- Cartesian Forces: Max 0.014107425 RMS 0.003859824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012937911 RMS 0.002872900 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 3.91D-04 DEPred=-1.88D-03 R=-2.08D-01 Trust test=-2.08D-01 RLast= 4.77D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 0 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00234 0.00237 0.00239 0.00246 Eigenvalues --- 0.01974 0.02824 0.03601 0.03974 0.04217 Eigenvalues --- 0.05262 0.05340 0.05377 0.09245 0.09284 Eigenvalues --- 0.12782 0.12808 0.15184 0.15907 0.15991 Eigenvalues --- 0.16024 0.16218 0.16262 0.21045 0.21658 Eigenvalues --- 0.22043 0.22957 0.26575 0.28466 0.28654 Eigenvalues --- 0.31518 0.36960 0.37115 0.37214 0.37221 Eigenvalues --- 0.37225 0.37229 0.37230 0.37230 0.37240 Eigenvalues --- 0.37958 0.68005 RFO step: Lambda=-2.85816339D-03 EMin= 1.73958785D-03 Quartic linear search produced a step of -0.55038. Iteration 1 RMS(Cart)= 0.08040541 RMS(Int)= 0.00486119 Iteration 2 RMS(Cart)= 0.00582660 RMS(Int)= 0.00115022 Iteration 3 RMS(Cart)= 0.00005037 RMS(Int)= 0.00114914 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00114914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03365 0.00053 -0.00023 0.00249 0.00227 2.03591 R2 2.50246 -0.01177 -0.00168 -0.04465 -0.04633 2.45613 R3 2.85621 -0.00275 -0.00162 -0.01106 -0.01268 2.84353 R4 2.03066 -0.00002 -0.00053 0.00052 -0.00001 2.03065 R5 2.03127 -0.00149 -0.00109 -0.00367 -0.00476 2.02652 R6 2.05037 -0.00023 -0.00039 -0.00013 -0.00053 2.04984 R7 2.05367 -0.00003 -0.00084 0.00038 -0.00046 2.05322 R8 2.94563 -0.00493 -0.00220 -0.01514 -0.01735 2.92828 R9 2.05406 0.00028 -0.00003 -0.00009 -0.00012 2.05394 R10 2.05008 -0.00020 -0.00032 0.00026 -0.00006 2.05002 R11 2.85488 -0.00179 -0.00094 -0.00830 -0.00924 2.84564 R12 2.03310 0.00103 0.00022 0.00367 0.00389 2.03699 R13 2.47067 0.01294 0.00714 0.03117 0.03831 2.50898 R14 2.02987 -0.00062 -0.00044 -0.00134 -0.00178 2.02810 R15 2.02951 0.00084 -0.00005 0.00244 0.00238 2.03189 A1 2.08534 0.00084 0.00190 0.00370 0.00506 2.09040 A2 2.01229 0.00080 0.00066 0.00001 0.00014 2.01242 A3 2.18540 -0.00164 -0.00337 -0.00220 -0.00609 2.17931 A4 2.11971 0.00098 0.00182 0.00987 0.01107 2.13078 A5 2.13043 -0.00101 -0.00119 -0.00324 -0.00504 2.12539 A6 2.03303 0.00003 -0.00132 -0.00607 -0.00800 2.02502 A7 1.91507 0.00184 0.00210 0.00895 0.01078 1.92585 A8 1.89962 0.00166 0.00437 0.01215 0.01665 1.91627 A9 1.97357 -0.00490 -0.00903 -0.02779 -0.03680 1.93677 A10 1.87947 -0.00089 -0.00113 -0.00381 -0.00504 1.87443 A11 1.91251 0.00086 -0.00101 -0.00133 -0.00240 1.91010 A12 1.88098 0.00158 0.00508 0.01294 0.01819 1.89917 A13 1.88879 -0.00014 0.00313 0.00078 0.00400 1.89280 A14 1.91219 0.00120 -0.00150 0.00030 -0.00136 1.91084 A15 1.96784 -0.00401 -0.00474 -0.01405 -0.01884 1.94900 A16 1.87745 -0.00050 -0.00056 -0.00170 -0.00225 1.87519 A17 1.89074 0.00315 0.00584 0.01979 0.02568 1.91642 A18 1.92420 0.00045 -0.00184 -0.00427 -0.00624 1.91795 A19 2.01912 -0.00168 -0.00274 -0.01188 -0.01528 2.00384 A20 2.18454 -0.00052 -0.00117 -0.00064 -0.00248 2.18206 A21 2.07927 0.00222 0.00401 0.01386 0.01719 2.09646 A22 2.12752 -0.00061 -0.00099 0.00639 0.00008 2.12760 A23 2.11700 0.00253 0.00234 0.02007 0.01708 2.13408 A24 2.03259 -0.00124 -0.00004 -0.00803 -0.01341 2.01919 D1 -3.12215 -0.00055 0.02097 -0.09217 -0.07124 3.08979 D2 0.01283 -0.00019 -0.00634 0.01222 0.00580 0.01863 D3 -0.00050 -0.00007 -0.00353 0.00378 0.00034 -0.00016 D4 3.13449 0.00028 -0.03084 0.10817 0.07738 -3.07132 D5 -3.08529 -0.00054 0.02546 -0.00164 0.02370 -3.06159 D6 -1.03273 0.00042 0.02788 0.00597 0.03388 -0.99885 D7 1.05699 0.00043 0.03148 0.01291 0.04433 1.10132 D8 0.07551 -0.00099 0.04899 -0.09406 -0.04508 0.03042 D9 2.12807 -0.00004 0.05142 -0.08646 -0.03490 2.09316 D10 -2.06540 -0.00003 0.05502 -0.07951 -0.02445 -2.08985 D11 -2.98149 0.00009 0.01481 -0.04676 -0.03185 -3.01335 D12 -0.93920 0.00007 0.01508 -0.04819 -0.03303 -0.97223 D13 1.21068 -0.00127 0.00837 -0.06329 -0.05480 1.15587 D14 1.15936 0.00049 0.01904 -0.03797 -0.01900 1.14036 D15 -3.08153 0.00048 0.01931 -0.03940 -0.02018 -3.10171 D16 -0.93165 -0.00086 0.01260 -0.05450 -0.04195 -0.97360 D17 -0.88111 0.00020 0.01808 -0.03999 -0.02195 -0.90306 D18 1.16118 0.00019 0.01835 -0.04142 -0.02312 1.13806 D19 -2.97213 -0.00116 0.01164 -0.05652 -0.04490 -3.01702 D20 1.02430 -0.00020 0.00304 -0.00491 -0.00171 1.02259 D21 -2.14224 0.00074 0.00863 0.05877 0.06708 -2.07516 D22 -1.06560 0.00035 -0.00182 -0.01046 -0.01200 -1.07759 D23 2.05106 0.00128 0.00377 0.05323 0.05679 2.10785 D24 -3.11571 -0.00116 -0.00354 -0.01764 -0.02089 -3.13660 D25 0.00094 -0.00022 0.00205 0.04605 0.04790 0.04885 D26 3.10992 0.00048 0.10588 -0.14303 -0.03733 3.07259 D27 -0.15413 0.00724 0.12068 0.04140 0.16157 0.00744 D28 -0.05741 0.00140 0.11159 -0.07767 0.03442 -0.02299 D29 2.96173 0.00815 0.12639 0.10676 0.23332 -3.08814 Item Value Threshold Converged? Maximum Force 0.012938 0.000450 NO RMS Force 0.002873 0.000300 NO Maximum Displacement 0.360022 0.001800 NO RMS Displacement 0.084502 0.001200 NO Predicted change in Energy=-2.380090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.309879 0.683178 0.208074 2 1 0 -4.381987 0.681641 0.314301 3 6 0 -2.567968 0.168754 1.143079 4 1 0 -1.498738 0.108260 1.054810 5 1 0 -2.993697 -0.277737 2.020240 6 6 0 -2.792734 1.248125 -1.087153 7 1 0 -1.715134 1.137386 -1.143289 8 1 0 -3.219496 0.701366 -1.923482 9 6 0 -3.165276 2.745752 -1.226896 10 1 0 -2.890092 3.076983 -2.224846 11 1 0 -4.239544 2.861891 -1.130455 12 6 0 -2.464029 3.591603 -0.197154 13 1 0 -1.387752 3.539184 -0.225557 14 6 0 -3.071177 4.323387 0.729476 15 1 0 -2.521215 4.859440 1.479140 16 1 0 -4.141893 4.362151 0.819937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.299730 2.059269 0.000000 4 H 2.080318 3.031542 1.074572 0.000000 5 H 2.075398 2.399579 1.072386 1.820976 0.000000 6 C 1.504731 2.193332 2.487870 2.749859 3.467641 7 H 2.139088 3.073171 2.625462 2.436712 3.693943 8 H 2.133548 2.521795 3.179930 3.490416 4.069714 9 C 2.516795 2.848900 3.551686 3.865216 4.440137 10 H 3.438840 3.796141 4.461443 4.637384 5.411620 11 H 2.720795 2.619371 3.900783 4.457565 4.619121 12 C 3.055913 3.522503 3.677352 3.825294 4.491010 13 H 3.469780 4.174020 3.824378 3.663726 4.710790 14 C 3.685100 3.892674 4.205385 4.510621 4.779374 15 H 4.436075 4.719463 4.702941 4.878445 5.187159 16 H 3.821186 3.722830 4.490683 5.013683 4.928249 6 7 8 9 10 6 C 0.000000 7 H 1.084728 0.000000 8 H 1.086516 1.749834 0.000000 9 C 1.549581 2.167198 2.160483 0.000000 10 H 2.156049 2.512435 2.417206 1.086897 0.000000 11 H 2.167805 3.057243 2.517392 1.084823 1.750707 12 C 2.528247 2.734812 3.450276 1.505848 2.134923 13 H 2.822281 2.591919 3.780403 2.189020 2.543190 14 C 3.582584 3.936586 4.492129 2.514991 3.211594 15 H 4.438601 4.623915 5.418027 3.493583 4.127073 16 H 3.892863 4.488043 4.666745 2.784969 3.534029 11 12 13 14 15 11 H 0.000000 12 C 2.134475 0.000000 13 H 3.067619 1.077928 0.000000 14 C 2.638257 1.327698 2.088297 0.000000 15 H 3.708483 2.102533 2.435941 1.073223 0.000000 16 H 2.462589 2.107948 3.058697 1.075229 1.818912 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 -1.450745 0.100983 -0.456213 2 1 0 -1.438499 0.127329 -1.533180 3 6 0 -2.076391 1.028723 0.204971 4 1 0 -2.152114 1.013453 1.276763 5 1 0 -2.601487 1.820373 -0.292599 6 6 0 -0.766617 -1.086096 0.165901 7 1 0 -0.895827 -1.074167 1.242841 8 1 0 -1.213668 -2.004391 -0.204771 9 6 0 0.745639 -1.094593 -0.172051 10 1 0 1.172138 -2.029225 0.182784 11 1 0 0.875961 -1.065739 -1.248631 12 6 0 1.463680 0.067152 0.462254 13 1 0 1.389615 0.112621 1.536673 14 6 0 2.109252 1.018425 -0.201897 15 1 0 2.551798 1.858705 0.297993 16 1 0 2.163175 1.033474 -1.275668 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5254018 2.3054091 1.8417886 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 219.8037263968 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.009664 0.006851 -0.006631 Ang= -1.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011647 0.000651 0.000987 Ang= -1.34 deg. Keep R1 ints in memory in canonical form, NReq=4723085. 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) = -231.690419950 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012022309 0.001759772 -0.016726516 2 1 0.000242719 0.002110713 0.000441295 3 6 0.011763120 -0.013566136 0.013831277 4 1 0.000325232 0.001702097 0.000816126 5 1 0.000200194 0.002136543 0.002472620 6 6 0.000105928 0.003608269 0.000812688 7 1 0.000190584 -0.000205131 0.000484354 8 1 -0.000710066 -0.000023052 0.000559157 9 6 -0.001836645 0.002295316 -0.003419408 10 1 0.000231241 0.000768729 0.000214232 11 1 -0.000152254 -0.000190476 -0.000360460 12 6 -0.006238332 0.006838340 0.011604398 13 1 -0.000771315 0.002136369 0.000657841 14 6 0.007113929 -0.011689112 -0.006846598 15 1 0.001086131 0.001842841 -0.001941870 16 1 0.000471842 0.000474919 -0.002599135 ------------------------------------------------------------------- Cartesian Forces: Max 0.016726516 RMS 0.005537484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023180484 RMS 0.003756314 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 13 DE= -2.93D-04 DEPred=-2.38D-03 R= 1.23D-01 Trust test= 1.23D-01 RLast= 4.58D-01 DXMaxT set to 8.92D-02 ITU= 0 -1 -1 0 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00234 0.00240 0.00241 0.00331 Eigenvalues --- 0.02135 0.03421 0.04160 0.04301 0.04414 Eigenvalues --- 0.05081 0.05359 0.05401 0.08935 0.09118 Eigenvalues --- 0.12588 0.12690 0.15474 0.15937 0.15983 Eigenvalues --- 0.16026 0.16247 0.16271 0.21533 0.21822 Eigenvalues --- 0.22056 0.23044 0.28387 0.28515 0.30011 Eigenvalues --- 0.36945 0.37088 0.37187 0.37219 0.37223 Eigenvalues --- 0.37229 0.37230 0.37230 0.37249 0.37907 Eigenvalues --- 0.48815 0.69898 RFO step: Lambda=-9.06983001D-04 EMin= 1.21997994D-03 Quartic linear search produced a step of -0.46306. Iteration 1 RMS(Cart)= 0.06691570 RMS(Int)= 0.00281982 Iteration 2 RMS(Cart)= 0.00334887 RMS(Int)= 0.00046533 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00046521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00020 -0.00124 0.00094 -0.00030 2.03561 R2 2.45613 0.02318 0.02004 0.01234 0.03238 2.48851 R3 2.84353 0.00274 0.00451 -0.00038 0.00412 2.84765 R4 2.03065 0.00016 -0.00044 0.00069 0.00025 2.03089 R5 2.02652 0.00105 0.00129 0.00000 0.00129 2.02781 R6 2.04984 0.00019 -0.00009 0.00029 0.00021 2.05004 R7 2.05322 -0.00014 -0.00050 0.00116 0.00066 2.05388 R8 2.92828 0.00266 0.00618 -0.00357 0.00261 2.93089 R9 2.05394 0.00010 0.00003 -0.00018 -0.00015 2.05379 R10 2.05002 0.00010 -0.00024 0.00032 0.00008 2.05009 R11 2.84564 0.00115 0.00349 -0.00168 0.00181 2.84745 R12 2.03699 -0.00089 -0.00162 0.00034 -0.00128 2.03571 R13 2.50898 -0.01708 -0.01173 -0.01282 -0.02455 2.48443 R14 2.02810 0.00012 0.00045 -0.00034 0.00011 2.02821 R15 2.03189 -0.00067 -0.00115 0.00055 -0.00060 2.03129 A1 2.09040 -0.00026 -0.00075 0.00019 -0.00092 2.08949 A2 2.01242 -0.00122 0.00049 -0.00137 -0.00124 2.01118 A3 2.17931 0.00155 -0.00001 0.00285 0.00248 2.18178 A4 2.13078 -0.00029 -0.00360 -0.00014 -0.00310 2.12768 A5 2.12539 0.00085 0.00133 -0.00079 0.00118 2.12657 A6 2.02502 -0.00032 0.00259 0.00054 0.00377 2.02879 A7 1.92585 -0.00191 -0.00322 -0.00136 -0.00461 1.92124 A8 1.91627 -0.00204 -0.00403 -0.00413 -0.00815 1.90812 A9 1.93677 0.00555 0.00944 0.00704 0.01648 1.95325 A10 1.87443 0.00104 0.00138 0.00060 0.00198 1.87641 A11 1.91010 -0.00101 0.00026 0.00090 0.00115 1.91125 A12 1.89917 -0.00179 -0.00415 -0.00329 -0.00742 1.89175 A13 1.89280 0.00039 0.00078 -0.00273 -0.00197 1.89083 A14 1.91084 -0.00035 -0.00064 0.00165 0.00102 1.91186 A15 1.94900 0.00058 0.00474 -0.00081 0.00392 1.95292 A16 1.87519 0.00000 0.00057 0.00052 0.00110 1.87629 A17 1.91642 -0.00090 -0.00698 0.00034 -0.00664 1.90978 A18 1.91795 0.00027 0.00134 0.00105 0.00239 1.92034 A19 2.00384 0.00204 0.00477 0.00395 0.00750 2.01134 A20 2.18206 -0.00033 0.00016 -0.00122 -0.00228 2.17978 A21 2.09646 -0.00167 -0.00459 0.00003 -0.00577 2.09069 A22 2.12760 -0.00023 -0.00087 -0.00104 -0.00022 2.12738 A23 2.13408 -0.00147 -0.00594 -0.00074 -0.00500 2.12908 A24 2.01919 0.00193 0.00618 -0.00110 0.00676 2.02594 D1 3.08979 0.00250 0.05063 -0.03074 0.01990 3.10970 D2 0.01863 -0.00179 -0.00802 -0.02372 -0.03172 -0.01308 D3 -0.00016 0.00080 -0.00312 -0.07180 -0.07495 -0.07511 D4 -3.07132 -0.00348 -0.06178 -0.06477 -0.12657 3.08530 D5 -3.06159 -0.00029 0.01045 -0.12819 -0.11773 3.10387 D6 -0.99885 -0.00143 0.00777 -0.13081 -0.12301 -1.12186 D7 1.10132 -0.00144 0.00596 -0.13312 -0.12714 0.97418 D8 0.03042 0.00136 0.06210 -0.08874 -0.02666 0.00376 D9 2.09316 0.00022 0.05942 -0.09136 -0.03195 2.06122 D10 -2.08985 0.00021 0.05761 -0.09366 -0.03608 -2.12593 D11 -3.01335 0.00009 0.02721 -0.05880 -0.03159 -3.04494 D12 -0.97223 0.00012 0.02798 -0.05881 -0.03082 -1.00305 D13 1.15587 0.00060 0.03242 -0.05689 -0.02446 1.13141 D14 1.14036 -0.00048 0.02482 -0.06232 -0.03751 1.10285 D15 -3.10171 -0.00045 0.02559 -0.06233 -0.03675 -3.13845 D16 -0.97360 0.00003 0.03003 -0.06041 -0.03038 -1.00399 D17 -0.90306 -0.00013 0.02537 -0.06166 -0.03630 -0.93935 D18 1.13806 -0.00011 0.02614 -0.06167 -0.03553 1.10253 D19 -3.01702 0.00037 0.03058 -0.05975 -0.02917 -3.04619 D20 1.02259 0.00055 0.00335 0.03283 0.03626 1.05885 D21 -2.07516 -0.00061 -0.02380 -0.04047 -0.06434 -2.13949 D22 -1.07759 0.00030 0.00402 0.03657 0.04065 -1.03694 D23 2.10785 -0.00087 -0.02313 -0.03674 -0.05995 2.04790 D24 -3.13660 0.00068 0.00670 0.03510 0.04187 -3.09473 D25 0.04885 -0.00048 -0.02046 -0.03820 -0.05873 -0.00989 D26 3.07259 0.00291 0.10637 -0.03613 0.07007 -3.14053 D27 0.00744 -0.00100 0.02671 0.01119 0.03780 0.04524 D28 -0.02299 0.00160 0.07795 -0.11315 -0.03510 -0.05809 D29 -3.08814 -0.00231 -0.00171 -0.06582 -0.06737 3.12768 Item Value Threshold Converged? Maximum Force 0.023180 0.000450 NO RMS Force 0.003756 0.000300 NO Maximum Displacement 0.330493 0.001800 NO RMS Displacement 0.067089 0.001200 NO Predicted change in Energy=-1.383479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.300491 0.655449 0.209506 2 1 0 -4.359263 0.760171 0.378001 3 6 0 -2.547331 0.082023 1.124965 4 1 0 -1.492701 -0.066629 0.981284 5 1 0 -2.955667 -0.278426 2.049528 6 6 0 -2.793563 1.247802 -1.080040 7 1 0 -1.717222 1.129664 -1.146407 8 1 0 -3.233432 0.714089 -1.918458 9 6 0 -3.158739 2.749534 -1.210147 10 1 0 -2.855046 3.091073 -2.196197 11 1 0 -4.234801 2.868654 -1.140666 12 6 0 -2.477908 3.586512 -0.158295 13 1 0 -1.401091 3.565896 -0.180822 14 6 0 -3.098438 4.356791 0.707766 15 1 0 -2.564043 4.934509 1.437559 16 1 0 -4.170874 4.414251 0.752649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077198 0.000000 3 C 1.316865 2.073870 0.000000 4 H 2.094073 3.043802 1.074703 0.000000 5 H 2.092058 2.417182 1.073069 1.823807 0.000000 6 C 1.506913 2.194330 2.506336 2.769301 3.485663 7 H 2.137784 3.072576 2.635482 2.451244 3.705464 8 H 2.129828 2.557996 3.183185 3.471048 4.099653 9 C 2.533910 2.814433 3.597524 3.938125 4.453679 10 H 3.452259 3.784477 4.492125 4.682249 5.421238 11 H 2.755753 2.601450 3.968117 4.542871 4.660218 12 C 3.066440 3.437341 3.732696 3.951546 4.476659 13 H 3.497253 4.115235 3.893112 3.814987 4.708501 14 C 3.740191 3.825455 4.330291 4.713794 4.827623 15 H 4.512298 4.665896 4.862573 5.134914 5.263323 16 H 3.896302 3.678064 4.641413 5.225244 5.017952 6 7 8 9 10 6 C 0.000000 7 H 1.084837 0.000000 8 H 1.086867 1.751473 0.000000 9 C 1.550960 2.169335 2.156460 0.000000 10 H 2.155744 2.498766 2.422884 1.086817 0.000000 11 H 2.169793 3.059792 2.499971 1.084863 1.751382 12 C 2.533539 2.755198 3.452508 1.506804 2.130901 13 H 2.849760 2.639607 3.809155 2.194376 2.530056 14 C 3.599308 3.969896 4.492724 2.503060 3.177151 15 H 4.470212 4.676627 5.433497 3.483982 4.084988 16 H 3.909237 4.518334 4.658843 2.765551 3.489685 11 12 13 14 15 11 H 0.000000 12 C 2.137065 0.000000 13 H 3.072029 1.077251 0.000000 14 C 2.631079 1.314705 2.072702 0.000000 15 H 3.702221 2.090757 2.417585 1.073282 0.000000 16 H 2.444913 2.093109 3.043481 1.074912 1.822547 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 -1.463050 0.100399 -0.466727 2 1 0 -1.336903 0.204617 -1.531425 3 6 0 -2.154930 1.000948 0.199940 4 1 0 -2.327136 0.916445 1.257386 5 1 0 -2.592891 1.851786 -0.285592 6 6 0 -0.760795 -1.081283 0.150730 7 1 0 -0.911406 -1.084370 1.225056 8 1 0 -1.188987 -1.999749 -0.242148 9 6 0 0.758885 -1.078211 -0.159177 10 1 0 1.188242 -1.999337 0.225986 11 1 0 0.910142 -1.071912 -1.233425 12 6 0 1.457688 0.100645 0.467266 13 1 0 1.399504 0.151318 1.541749 14 6 0 2.157591 0.997327 -0.191936 15 1 0 2.637154 1.819253 0.304441 16 1 0 2.249944 0.973004 -1.262597 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6625620 2.2234891 1.8015599 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 219.0184561363 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= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000854 0.004935 -0.001910 Ang= -0.61 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=4722987. 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) = -231.691259252 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.001262251 0.002837410 0.003574235 2 1 0.000332879 0.000355285 0.000375368 3 6 -0.001291760 -0.001832690 -0.002238119 4 1 0.000368430 0.002394972 0.000933274 5 1 -0.000432333 -0.001427348 -0.000538133 6 6 -0.000411341 -0.002914286 -0.002263081 7 1 -0.000006341 -0.000104049 0.000038780 8 1 0.000156984 0.000184788 -0.000514704 9 6 -0.000364050 -0.001610070 0.000837207 10 1 0.000087928 0.000231271 0.000196511 11 1 -0.000039982 -0.000113771 0.000022803 12 6 0.000894559 0.004780266 -0.004773785 13 1 -0.000308262 -0.001796830 0.001798985 14 6 -0.000746982 -0.002277245 0.004187250 15 1 0.000290039 0.001030163 -0.000889233 16 1 0.000207981 0.000262131 -0.000747360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780266 RMS 0.001699476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002747669 RMS 0.000713303 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 14 DE= -8.39D-04 DEPred=-1.38D-03 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 1.5000D-01 1.0007D+00 Trust test= 6.07D-01 RLast= 3.34D-01 DXMaxT set to 1.50D-01 ITU= 1 0 -1 -1 0 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00236 0.00240 0.00262 0.01205 Eigenvalues --- 0.02176 0.03513 0.03875 0.04236 0.04339 Eigenvalues --- 0.04695 0.05347 0.05390 0.09093 0.09150 Eigenvalues --- 0.12696 0.12722 0.15496 0.15933 0.15982 Eigenvalues --- 0.16038 0.16244 0.16271 0.21515 0.21813 Eigenvalues --- 0.22150 0.23130 0.28439 0.28485 0.30170 Eigenvalues --- 0.36932 0.37086 0.37180 0.37221 0.37225 Eigenvalues --- 0.37229 0.37230 0.37230 0.37253 0.37905 Eigenvalues --- 0.52138 0.65308 RFO step: Lambda=-9.17776133D-04 EMin= 8.92791840D-04 Quartic linear search produced a step of -0.27002. Iteration 1 RMS(Cart)= 0.04841826 RMS(Int)= 0.00173753 Iteration 2 RMS(Cart)= 0.00323109 RMS(Int)= 0.00026770 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00026754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03561 -0.00023 0.00008 0.00118 0.00126 2.03687 R2 2.48851 -0.00168 -0.00874 0.02063 0.01189 2.50040 R3 2.84765 0.00081 -0.00111 0.00097 -0.00014 2.84751 R4 2.03089 -0.00009 -0.00007 0.00108 0.00102 2.03191 R5 2.02781 0.00018 -0.00035 0.00017 -0.00018 2.02763 R6 2.05004 0.00000 -0.00006 0.00044 0.00038 2.05043 R7 2.05388 0.00024 -0.00018 0.00105 0.00087 2.05475 R8 2.93089 0.00043 -0.00070 -0.00408 -0.00478 2.92611 R9 2.05379 -0.00008 0.00004 -0.00037 -0.00033 2.05346 R10 2.05009 0.00003 -0.00002 0.00045 0.00043 2.05052 R11 2.84745 0.00097 -0.00049 -0.00183 -0.00231 2.84513 R12 2.03571 -0.00031 0.00035 0.00043 0.00077 2.03648 R13 2.48443 0.00122 0.00663 -0.02265 -0.01602 2.46841 R14 2.02821 0.00009 -0.00003 -0.00068 -0.00071 2.02749 R15 2.03129 -0.00022 0.00016 0.00059 0.00075 2.03204 A1 2.08949 -0.00029 0.00025 -0.00025 -0.00016 2.08933 A2 2.01118 0.00021 0.00034 -0.00167 -0.00149 2.00969 A3 2.18178 0.00012 -0.00067 0.00310 0.00227 2.18406 A4 2.12768 -0.00013 0.00084 0.00124 0.00094 2.12862 A5 2.12657 -0.00004 -0.00032 -0.00014 -0.00160 2.12497 A6 2.02879 0.00019 -0.00102 0.00057 -0.00159 2.02720 A7 1.92124 -0.00001 0.00124 -0.00218 -0.00092 1.92031 A8 1.90812 0.00056 0.00220 -0.00334 -0.00114 1.90697 A9 1.95325 -0.00051 -0.00445 0.00739 0.00294 1.95619 A10 1.87641 -0.00013 -0.00053 0.00074 0.00021 1.87661 A11 1.91125 0.00019 -0.00031 0.00118 0.00088 1.91213 A12 1.89175 -0.00008 0.00200 -0.00409 -0.00209 1.88965 A13 1.89083 -0.00019 0.00053 -0.00286 -0.00233 1.88850 A14 1.91186 -0.00028 -0.00027 0.00244 0.00217 1.91403 A15 1.95292 0.00103 -0.00106 -0.00105 -0.00210 1.95081 A16 1.87629 0.00017 -0.00030 0.00111 0.00081 1.87711 A17 1.90978 -0.00055 0.00179 -0.00106 0.00072 1.91050 A18 1.92034 -0.00021 -0.00065 0.00143 0.00079 1.92113 A19 2.01134 0.00004 -0.00202 0.00530 0.00285 2.01418 A20 2.17978 0.00042 0.00062 -0.00186 -0.00166 2.17812 A21 2.09069 -0.00040 0.00156 -0.00109 0.00004 2.09073 A22 2.12738 0.00001 0.00006 -0.00229 -0.00255 2.12483 A23 2.12908 -0.00035 0.00135 -0.00060 0.00043 2.12951 A24 2.02594 0.00041 -0.00183 0.00139 -0.00075 2.02520 D1 3.10970 0.00172 -0.00537 0.13786 0.13244 -3.04105 D2 -0.01308 0.00084 0.00856 0.02781 0.03640 0.02332 D3 -0.07511 0.00275 0.02024 0.17246 0.19267 0.11756 D4 3.08530 0.00187 0.03418 0.06241 0.09663 -3.10126 D5 3.10387 0.00047 0.03179 -0.07012 -0.03833 3.06553 D6 -1.12186 0.00063 0.03322 -0.07251 -0.03931 -1.16117 D7 0.97418 0.00058 0.03433 -0.07514 -0.04082 0.93336 D8 0.00376 -0.00051 0.00720 -0.10336 -0.09615 -0.09239 D9 2.06122 -0.00035 0.00863 -0.10575 -0.09712 1.96409 D10 -2.12593 -0.00040 0.00974 -0.10838 -0.09863 -2.22456 D11 -3.04494 -0.00021 0.00853 -0.04926 -0.04074 -3.08567 D12 -1.00305 -0.00028 0.00832 -0.04821 -0.03989 -1.04294 D13 1.13141 -0.00005 0.00661 -0.04539 -0.03879 1.09262 D14 1.10285 0.00001 0.01013 -0.05230 -0.04217 1.06068 D15 -3.13845 -0.00006 0.00992 -0.05125 -0.04132 3.10341 D16 -1.00399 0.00017 0.00820 -0.04843 -0.04022 -1.04421 D17 -0.93935 0.00011 0.00980 -0.05152 -0.04172 -0.98107 D18 1.10253 0.00005 0.00959 -0.05046 -0.04087 1.06166 D19 -3.04619 0.00028 0.00788 -0.04764 -0.03977 -3.08596 D20 1.05885 -0.00089 -0.00979 -0.05245 -0.06230 0.99655 D21 -2.13949 0.00051 0.01737 -0.00411 0.01332 -2.12617 D22 -1.03694 -0.00094 -0.01098 -0.04749 -0.05853 -1.09547 D23 2.04790 0.00045 0.01619 0.00085 0.01710 2.06500 D24 -3.09473 -0.00070 -0.01131 -0.04905 -0.06042 3.12804 D25 -0.00989 0.00070 0.01586 -0.00071 0.01520 0.00532 D26 -3.14053 0.00044 -0.01892 -0.03677 -0.05559 3.08707 D27 0.04524 -0.00132 -0.01021 0.00563 -0.00450 0.04074 D28 -0.05809 0.00191 0.00948 0.01380 0.02320 -0.03488 D29 3.12768 0.00015 0.01819 0.05620 0.07429 -3.08121 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.180410 0.001800 NO RMS Displacement 0.047859 0.001200 NO Predicted change in Energy=-6.550975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.284223 0.695121 0.242444 2 1 0 -4.331208 0.847283 0.448510 3 6 0 -2.533964 0.036366 1.110717 4 1 0 -1.470033 -0.058047 0.987111 5 1 0 -2.943378 -0.373894 2.013680 6 6 0 -2.801231 1.258650 -1.068936 7 1 0 -1.727705 1.127732 -1.156752 8 1 0 -3.265568 0.712783 -1.886676 9 6 0 -3.154903 2.758186 -1.223666 10 1 0 -2.830575 3.083592 -2.208409 11 1 0 -4.231275 2.886441 -1.174731 12 6 0 -2.485665 3.601328 -0.171049 13 1 0 -1.411082 3.528538 -0.134683 14 6 0 -3.113273 4.368916 0.679330 15 1 0 -2.589945 4.912017 1.442411 16 1 0 -4.186581 4.426354 0.710925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077865 0.000000 3 C 1.323157 2.079949 0.000000 4 H 2.100733 3.048940 1.075241 0.000000 5 H 2.096723 2.422211 1.072975 1.823281 0.000000 6 C 1.506839 2.193785 2.513225 2.780847 3.491122 7 H 2.137207 3.071440 2.642452 2.463456 3.712733 8 H 2.129275 2.570363 3.158663 3.475166 4.061705 9 C 2.534254 2.798467 3.639123 3.956955 4.509444 10 H 3.452140 3.783146 4.515547 4.683195 5.458294 11 H 2.776180 2.608268 4.028283 4.579086 4.738611 12 C 3.042156 3.372632 3.788696 3.970374 4.559050 13 H 3.417474 4.007041 3.873907 3.758389 4.710878 14 C 3.703628 3.733436 4.392344 4.732121 4.929869 15 H 4.438936 4.532317 4.887241 5.114982 5.328426 16 H 3.867276 3.591592 4.707757 5.250312 5.126901 6 7 8 9 10 6 C 0.000000 7 H 1.085039 0.000000 8 H 1.087326 1.752140 0.000000 9 C 1.548429 2.167891 2.153021 0.000000 10 H 2.151667 2.479454 2.431761 1.086645 0.000000 11 H 2.169314 3.059615 2.482789 1.085090 1.751947 12 C 2.528621 2.768537 3.448958 1.505580 2.130223 13 H 2.820945 2.628449 3.799614 2.195503 2.552112 14 C 3.581558 3.974452 4.469327 2.493507 3.173487 15 H 4.438309 4.671180 5.401189 3.473634 4.090175 16 H 3.888631 4.518318 4.624543 2.754957 3.487732 11 12 13 14 15 11 H 0.000000 12 C 2.136725 0.000000 13 H 3.073674 1.077659 0.000000 14 C 2.623967 1.306226 2.065504 0.000000 15 H 3.694097 2.081353 2.406441 1.072904 0.000000 16 H 2.434960 2.086063 3.037190 1.075309 1.822138 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 -1.430278 0.118914 -0.464655 2 1 0 -1.254451 0.270578 -1.517212 3 6 0 -2.220892 0.950220 0.194591 4 1 0 -2.349913 0.888325 1.260268 5 1 0 -2.714709 1.767445 -0.294861 6 6 0 -0.739907 -1.079380 0.133713 7 1 0 -0.909793 -1.109576 1.204944 8 1 0 -1.163585 -1.986413 -0.290630 9 6 0 0.782345 -1.075907 -0.149784 10 1 0 1.205582 -1.990099 0.257547 11 1 0 0.954289 -1.084732 -1.221128 12 6 0 1.463720 0.113407 0.473137 13 1 0 1.336862 0.213276 1.538633 14 6 0 2.154702 1.005680 -0.184602 15 1 0 2.579289 1.862231 0.302398 16 1 0 2.258290 0.971357 -1.254359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7515956 2.2002325 1.7923278 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 219.0730667385 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= 8.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001740 0.003324 -0.006811 Ang= -0.89 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=4723015. 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) = -231.690728149 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.003625126 -0.007035537 0.005564918 2 1 0.000238120 -0.002616719 -0.000845537 3 6 -0.003825086 0.010263219 -0.003132165 4 1 -0.001229966 -0.003911620 -0.002881548 5 1 -0.000262588 0.000578671 0.000416465 6 6 0.001107035 0.001548625 0.000879818 7 1 -0.000055936 -0.000201205 -0.000103850 8 1 0.000224091 -0.000457804 0.000545637 9 6 0.000481141 0.000269334 -0.002100306 10 1 -0.000435142 0.000434865 -0.000272164 11 1 0.000114178 -0.000034308 0.000102851 12 6 0.006371712 -0.006459703 -0.007746636 13 1 -0.000473467 0.000530350 -0.000784248 14 6 -0.006554756 0.002343053 0.013570583 15 1 0.000213266 0.002572725 -0.001219550 16 1 0.000462271 0.002176054 -0.001994268 ------------------------------------------------------------------- Cartesian Forces: Max 0.013570583 RMS 0.003708240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013734698 RMS 0.002337709 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 15 14 DE= 5.31D-04 DEPred=-6.55D-04 R=-8.11D-01 Trust test=-8.11D-01 RLast= 3.67D-01 DXMaxT set to 7.50D-02 ITU= -1 1 0 -1 -1 0 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00230 0.00240 0.00259 0.02070 Eigenvalues --- 0.02803 0.03445 0.04085 0.04254 0.04512 Eigenvalues --- 0.05098 0.05350 0.05409 0.09102 0.09185 Eigenvalues --- 0.12688 0.12749 0.15513 0.15945 0.15980 Eigenvalues --- 0.16033 0.16263 0.16267 0.21536 0.21885 Eigenvalues --- 0.22317 0.23088 0.28428 0.28506 0.30223 Eigenvalues --- 0.36951 0.37088 0.37196 0.37220 0.37223 Eigenvalues --- 0.37229 0.37230 0.37231 0.37245 0.37949 Eigenvalues --- 0.52629 0.70814 RFO step: Lambda=-9.86806672D-04 EMin= 1.34221598D-03 Quartic linear search produced a step of -0.65486. Iteration 1 RMS(Cart)= 0.04976553 RMS(Int)= 0.00233043 Iteration 2 RMS(Cart)= 0.00237367 RMS(Int)= 0.00085380 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00085380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03687 -0.00076 -0.00083 -0.00157 -0.00240 2.03447 R2 2.50040 -0.01014 -0.00779 -0.00757 -0.01536 2.48505 R3 2.84751 0.00072 0.00009 0.00445 0.00455 2.85206 R4 2.03191 -0.00054 -0.00067 -0.00068 -0.00134 2.03057 R5 2.02763 0.00023 0.00012 0.00119 0.00131 2.02894 R6 2.05043 -0.00002 -0.00025 0.00031 0.00006 2.05049 R7 2.05475 -0.00028 -0.00057 -0.00005 -0.00062 2.05413 R8 2.92611 0.00178 0.00313 0.00621 0.00935 2.93545 R9 2.05346 0.00025 0.00021 0.00039 0.00060 2.05406 R10 2.05052 -0.00011 -0.00028 0.00016 -0.00012 2.05040 R11 2.84513 0.00194 0.00151 0.00531 0.00683 2.85196 R12 2.03648 -0.00053 -0.00051 -0.00154 -0.00205 2.03443 R13 2.46841 0.01373 0.01049 0.00933 0.01982 2.48823 R14 2.02749 0.00054 0.00047 0.00071 0.00118 2.02868 R15 2.03204 -0.00040 -0.00049 -0.00114 -0.00163 2.03041 A1 2.08933 -0.00023 0.00010 -0.00304 -0.00349 2.08584 A2 2.00969 0.00095 0.00098 0.00165 0.00206 2.01175 A3 2.18406 -0.00072 -0.00149 -0.00023 -0.00228 2.18178 A4 2.12862 -0.00026 -0.00061 -0.00357 -0.00353 2.12509 A5 2.12497 -0.00009 0.00105 -0.00040 0.00131 2.12628 A6 2.02720 0.00059 0.00104 0.00218 0.00388 2.03108 A7 1.92031 -0.00019 0.00060 -0.00253 -0.00192 1.91839 A8 1.90697 -0.00091 0.00075 -0.00167 -0.00092 1.90605 A9 1.95619 0.00109 -0.00193 0.00613 0.00420 1.96039 A10 1.87661 -0.00001 -0.00014 -0.00093 -0.00107 1.87555 A11 1.91213 -0.00027 -0.00057 0.00060 0.00003 1.91216 A12 1.88965 0.00025 0.00137 -0.00188 -0.00051 1.88914 A13 1.88850 0.00021 0.00152 0.00089 0.00244 1.89094 A14 1.91403 -0.00029 -0.00142 -0.00065 -0.00208 1.91195 A15 1.95081 0.00062 0.00138 0.00721 0.00859 1.95941 A16 1.87711 -0.00008 -0.00053 -0.00067 -0.00121 1.87590 A17 1.91050 -0.00029 -0.00047 -0.00753 -0.00801 1.90249 A18 1.92113 -0.00020 -0.00052 0.00042 -0.00011 1.92102 A19 2.01418 -0.00084 -0.00187 -0.00079 -0.00418 2.01001 A20 2.17812 0.00115 0.00109 0.00392 0.00351 2.18163 A21 2.09073 -0.00030 -0.00003 -0.00586 -0.00739 2.08334 A22 2.12483 0.00068 0.00167 0.00396 0.00196 2.12680 A23 2.12951 -0.00018 -0.00028 -0.00163 -0.00558 2.12393 A24 2.02520 -0.00012 0.00049 0.00816 0.00497 2.03017 D1 -3.04105 -0.00421 -0.08673 -0.09125 -0.17789 3.06425 D2 0.02332 -0.00052 -0.02384 -0.11984 -0.14361 -0.12029 D3 0.11756 -0.00432 -0.12617 0.02977 -0.09648 0.02108 D4 -3.10126 -0.00063 -0.06328 0.00118 -0.06220 3.11973 D5 3.06553 0.00026 0.02510 0.08775 0.11289 -3.10476 D6 -1.16117 -0.00040 0.02574 0.08414 0.10992 -1.05125 D7 0.93336 0.00000 0.02673 0.08457 0.11134 1.04470 D8 -0.09239 0.00036 0.06296 -0.02841 0.03451 -0.05787 D9 1.96409 -0.00031 0.06360 -0.03202 0.03154 1.99564 D10 -2.22456 0.00009 0.06459 -0.03159 0.03296 -2.19160 D11 -3.08567 0.00038 0.02668 0.02384 0.05052 -3.03515 D12 -1.04294 0.00025 0.02612 0.02319 0.04931 -0.99363 D13 1.09262 0.00022 0.02540 0.02814 0.05354 1.14616 D14 1.06068 0.00008 0.02761 0.02248 0.05010 1.11078 D15 3.10341 -0.00005 0.02706 0.02183 0.04889 -3.13089 D16 -1.04421 -0.00008 0.02634 0.02678 0.05312 -0.99109 D17 -0.98107 0.00009 0.02732 0.02432 0.05165 -0.92942 D18 1.06166 -0.00004 0.02676 0.02368 0.05044 1.11210 D19 -3.08596 -0.00007 0.02604 0.02863 0.05467 -3.03129 D20 0.99655 0.00044 0.04080 -0.12569 -0.08490 0.91164 D21 -2.12617 -0.00020 -0.00872 0.04384 0.03511 -2.09107 D22 -1.09547 -0.00003 0.03833 -0.12640 -0.08806 -1.18353 D23 2.06500 -0.00066 -0.01120 0.04313 0.03195 2.09695 D24 3.12804 0.00036 0.03957 -0.12130 -0.08174 3.04630 D25 0.00532 -0.00028 -0.00996 0.04823 0.03827 0.04359 D26 3.08707 0.00273 0.03640 0.00068 0.03706 3.12412 D27 0.04074 -0.00223 0.00295 -0.13666 -0.13351 -0.09277 D28 -0.03488 0.00207 -0.01520 0.17708 0.16169 0.12681 D29 -3.08121 -0.00288 -0.04865 0.03975 -0.00888 -3.09009 Item Value Threshold Converged? Maximum Force 0.013735 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.269331 0.001800 NO RMS Displacement 0.049457 0.001200 NO Predicted change in Energy=-7.752836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291912 0.670497 0.232261 2 1 0 -4.358883 0.704759 0.371751 3 6 0 -2.542664 0.049225 1.116541 4 1 0 -1.483538 -0.067752 0.978030 5 1 0 -2.948966 -0.334210 2.033417 6 6 0 -2.792509 1.260182 -1.064152 7 1 0 -1.715411 1.147148 -1.130943 8 1 0 -3.229898 0.715298 -1.896833 9 6 0 -3.168252 2.760007 -1.213534 10 1 0 -2.875963 3.088506 -2.207589 11 1 0 -4.244462 2.874108 -1.135883 12 6 0 -2.480259 3.626822 -0.187396 13 1 0 -1.411816 3.507874 -0.129981 14 6 0 -3.095983 4.371917 0.706728 15 1 0 -2.554993 4.958355 1.424978 16 1 0 -4.165101 4.478627 0.712832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076595 0.000000 3 C 1.315030 2.069562 0.000000 4 H 2.090789 3.038412 1.074530 0.000000 5 H 2.090744 2.414219 1.073669 1.825464 0.000000 6 C 1.509245 2.196324 2.506843 2.765379 3.487334 7 H 2.137962 3.072742 2.634572 2.444895 3.705301 8 H 2.130468 2.534007 3.161703 3.453660 4.077653 9 C 2.543948 2.855657 3.628905 3.954419 4.490541 10 H 3.460152 3.812388 4.516432 4.695634 5.450362 11 H 2.763163 2.644263 3.993682 4.554763 4.692129 12 C 3.094309 3.518569 3.808325 4.000192 4.565246 13 H 3.422965 4.098096 3.846412 3.744053 4.669553 14 C 3.736846 3.892965 4.377188 4.731199 4.891764 15 H 4.511248 4.738818 4.918825 5.158443 5.341971 16 H 3.936402 3.794202 4.734436 5.284947 5.136762 6 7 8 9 10 6 C 0.000000 7 H 1.085071 0.000000 8 H 1.086998 1.751214 0.000000 9 C 1.553375 2.172299 2.156741 0.000000 10 H 2.158050 2.504978 2.419494 1.086963 0.000000 11 H 2.172112 3.062436 2.503766 1.085024 1.751374 12 C 2.543066 2.761169 3.458482 1.509192 2.127804 13 H 2.798412 2.582077 3.771692 2.195099 2.576054 14 C 3.593189 3.960069 4.490804 2.508163 3.191990 15 H 4.464154 4.665076 5.430788 3.488634 4.098159 16 H 3.924292 4.527608 4.674141 2.767354 3.481835 11 12 13 14 15 11 H 0.000000 12 C 2.139771 0.000000 13 H 3.072032 1.076575 0.000000 14 C 2.637736 1.316716 2.069558 0.000000 15 H 3.708962 2.092443 2.414259 1.073529 0.000000 16 H 2.449188 2.091573 3.038629 1.074447 1.824758 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 -1.457425 0.110231 -0.463463 2 1 0 -1.396669 0.171222 -1.536611 3 6 0 -2.201524 0.972970 0.193273 4 1 0 -2.344224 0.903002 1.255984 5 1 0 -2.667407 1.807084 -0.296597 6 6 0 -0.748526 -1.069493 0.155836 7 1 0 -0.895929 -1.066598 1.230844 8 1 0 -1.180554 -1.989244 -0.230137 9 6 0 0.772280 -1.076488 -0.160508 10 1 0 1.196618 -2.001935 0.220248 11 1 0 0.919511 -1.068437 -1.235467 12 6 0 1.492793 0.090351 0.469578 13 1 0 1.326159 0.214969 1.525853 14 6 0 2.158446 1.013585 -0.192454 15 1 0 2.640274 1.832541 0.307163 16 1 0 2.305948 0.950459 -1.254855 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7217218 2.1831598 1.7800942 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 218.5458432145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001569 0.000420 -0.003541 Ang= 0.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003298 -0.002864 0.003248 Ang= 0.62 deg. Keep R1 ints in memory in canonical form, NReq=4722915. 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) = -231.690359384 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.001944726 -0.007231508 -0.005345538 2 1 0.000208981 0.005027107 0.002499291 3 6 0.001613710 0.004106643 0.002931431 4 1 0.000370892 0.001170551 0.000939493 5 1 -0.000374308 -0.002800930 -0.001693385 6 6 0.000322877 0.001242295 0.000713160 7 1 -0.000068794 0.000266223 -0.000090209 8 1 -0.000071778 0.000106538 0.000079056 9 6 0.000530390 0.002442064 -0.002107119 10 1 -0.000422487 -0.000718775 -0.000521521 11 1 0.000159627 0.000089550 -0.000018710 12 6 -0.001387690 -0.011417755 0.010615802 13 1 0.001035820 0.003962658 -0.003616865 14 6 0.000431596 0.006519144 -0.006806949 15 1 -0.000138022 -0.001974189 0.001414038 16 1 -0.000266089 -0.000789617 0.001008024 ------------------------------------------------------------------- Cartesian Forces: Max 0.011417755 RMS 0.003363272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004014053 RMS 0.001155740 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.04919039 RMS(Int)= 0.00213369 Iteration 2 RMS(Cart)= 0.00236207 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 10 12 11 13 16 15 14 DE= 5.31D-04 DEPred=-7.75D-04 R=-6.85D-01 Trust test=-6.85D-01 RLast= 3.67D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 -1 -1 0 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65486. Iteration 1 RMS(Cart)= 0.03157566 RMS(Int)= 0.00090912 Iteration 2 RMS(Cart)= 0.00139777 RMS(Int)= 0.00054052 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00054052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03687 -0.00076 -0.00083 0.00000 -0.00322 2.03364 R2 2.50040 -0.01014 -0.00779 0.00000 -0.02315 2.47726 R3 2.84751 0.00072 0.00009 0.00000 0.00464 2.85215 R4 2.03191 -0.00054 -0.00067 0.00000 -0.00201 2.02990 R5 2.02763 0.00023 0.00012 0.00000 0.00143 2.02906 R6 2.05043 -0.00002 -0.00025 0.00000 -0.00019 2.05024 R7 2.05475 -0.00028 -0.00057 0.00000 -0.00119 2.05356 R8 2.92611 0.00178 0.00313 0.00000 0.01248 2.93859 R9 2.05346 0.00025 0.00021 0.00000 0.00082 2.05428 R10 2.05052 -0.00011 -0.00028 0.00000 -0.00041 2.05012 R11 2.84513 0.00194 0.00151 0.00000 0.00834 2.85348 R12 2.03648 -0.00053 -0.00051 0.00000 -0.00255 2.03393 R13 2.46841 0.01373 0.01049 0.00000 0.03032 2.49873 R14 2.02749 0.00054 0.00047 0.00000 0.00165 2.02914 R15 2.03204 -0.00040 -0.00049 0.00000 -0.00212 2.02992 A1 2.08933 -0.00023 0.00010 0.00000 -0.00243 2.08689 A2 2.00969 0.00095 0.00098 0.00000 0.00399 2.01368 A3 2.18406 -0.00072 -0.00149 0.00000 -0.00282 2.18124 A4 2.12862 -0.00026 -0.00061 0.00000 -0.00444 2.12417 A5 2.12497 -0.00009 0.00105 0.00000 0.00206 2.12703 A6 2.02720 0.00059 0.00104 0.00000 0.00462 2.03182 A7 1.92031 -0.00019 0.00060 0.00000 -0.00131 1.91900 A8 1.90697 -0.00091 0.00075 0.00000 -0.00018 1.90680 A9 1.95619 0.00109 -0.00193 0.00000 0.00227 1.95846 A10 1.87661 -0.00001 -0.00014 0.00000 -0.00120 1.87541 A11 1.91213 -0.00027 -0.00057 0.00000 -0.00054 1.91159 A12 1.88965 0.00025 0.00137 0.00000 0.00085 1.89051 A13 1.88850 0.00021 0.00152 0.00000 0.00396 1.89246 A14 1.91403 -0.00029 -0.00142 0.00000 -0.00349 1.91053 A15 1.95081 0.00062 0.00138 0.00000 0.00997 1.96078 A16 1.87711 -0.00008 -0.00053 0.00000 -0.00175 1.87536 A17 1.91050 -0.00029 -0.00047 0.00000 -0.00850 1.90200 A18 1.92113 -0.00020 -0.00052 0.00000 -0.00062 1.92051 A19 2.01418 -0.00084 -0.00187 0.00000 -0.00416 2.01002 A20 2.17812 0.00115 0.00109 0.00000 0.00647 2.18459 A21 2.09073 -0.00030 -0.00003 0.00000 -0.00555 2.08518 A22 2.12483 0.00068 0.00167 0.00000 0.00219 2.12702 A23 2.12951 -0.00018 -0.00028 0.00000 -0.00731 2.12220 A24 2.02520 -0.00012 0.00049 0.00000 0.00400 2.02920 D1 3.24214 -0.00421 -0.08673 0.00000 -0.26465 2.97749 D2 0.02332 -0.00052 -0.02384 0.00000 -0.16748 -0.14416 D3 0.11756 -0.00432 -0.12617 0.00000 -0.22262 -0.10505 D4 3.18193 -0.00063 -0.06328 0.00000 -0.12545 3.05648 D5 -3.21765 0.00026 0.02510 0.00000 0.13799 -3.07966 D6 -1.16117 -0.00040 0.02574 0.00000 0.13566 -1.02551 D7 0.93336 0.00000 0.02673 0.00000 0.13806 1.07143 D8 -0.09239 0.00036 0.06296 0.00000 0.09748 0.00510 D9 1.96409 -0.00031 0.06360 0.00000 0.09515 2.05924 D10 -2.22456 0.00009 0.06459 0.00000 0.09755 -2.12701 D11 -3.08567 0.00038 0.02668 0.00000 0.07720 -3.00847 D12 -1.04294 0.00025 0.02612 0.00000 0.07543 -0.96751 D13 1.09262 0.00022 0.02540 0.00000 0.07893 1.17155 D14 1.06068 0.00008 0.02761 0.00000 0.07772 1.13840 D15 -3.17977 -0.00005 0.02706 0.00000 0.07595 -3.10383 D16 -1.04421 -0.00008 0.02634 0.00000 0.07945 -0.96476 D17 -0.98107 0.00009 0.02732 0.00000 0.07897 -0.90210 D18 1.06166 -0.00004 0.02676 0.00000 0.07720 1.13886 D19 -3.08596 -0.00007 0.02604 0.00000 0.08071 -3.00526 D20 0.99655 0.00044 0.04080 0.00000 -0.04409 0.95246 D21 -2.12617 -0.00020 -0.00872 0.00000 0.02636 -2.09981 D22 -1.09547 -0.00003 0.03833 0.00000 -0.04971 -1.14518 D23 2.06500 -0.00066 -0.01120 0.00000 0.02074 2.08574 D24 3.12804 0.00036 0.03957 0.00000 -0.04216 3.08588 D25 0.00532 -0.00028 -0.00996 0.00000 0.02830 0.03361 D26 3.08707 0.00273 0.03640 0.00000 0.07330 -3.12282 D27 0.04074 -0.00223 0.00295 0.00000 -0.13060 -0.08986 D28 -0.03488 0.00207 -0.01520 0.00000 0.14653 0.11164 D29 -3.08121 -0.00288 -0.04865 0.00000 -0.05737 -3.13858 Item Value Threshold Converged? Maximum Force 0.004014 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 0.119837 0.001800 NO RMS Displacement 0.031802 0.001200 NO Predicted change in Energy=-1.587135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.300699 0.644188 0.210115 2 1 0 -4.370655 0.646220 0.325473 3 6 0 -2.552359 0.078772 1.125962 4 1 0 -1.499643 -0.075780 0.978446 5 1 0 -2.960846 -0.270795 2.055391 6 6 0 -2.787200 1.253376 -1.071749 7 1 0 -1.708571 1.149360 -1.124968 8 1 0 -3.208526 0.716607 -1.917488 9 6 0 -3.171812 2.754216 -1.204706 10 1 0 -2.894025 3.093366 -2.199466 11 1 0 -4.247499 2.861250 -1.113079 12 6 0 -2.476763 3.617943 -0.179540 13 1 0 -1.403915 3.533591 -0.161703 14 6 0 -3.085744 4.364856 0.725809 15 1 0 -2.537776 4.973354 1.420400 16 1 0 -4.154578 4.470839 0.741330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076159 0.000000 3 C 1.310909 2.066151 0.000000 4 H 2.086262 3.031562 1.074178 0.000000 5 H 2.087519 2.412694 1.073731 1.825638 0.000000 6 C 1.509293 2.197315 2.502954 2.761840 3.483138 7 H 2.138344 3.073047 2.631506 2.443147 3.701313 8 H 2.130830 2.527127 3.178046 3.454648 4.101228 9 C 2.543728 2.867459 3.601908 3.946033 4.452351 10 H 3.459760 3.813696 4.501443 4.699672 5.424560 11 H 2.750025 2.644041 3.953351 4.533357 4.637281 12 C 3.110292 3.559915 3.773033 3.992403 4.511267 13 H 3.476303 4.168428 3.861707 3.786378 4.670427 14 C 3.762382 3.954683 4.337642 4.722159 4.824173 15 H 4.559443 4.825184 4.903452 5.173664 5.299368 16 H 3.956584 3.853224 4.690981 5.270355 5.063086 6 7 8 9 10 6 C 0.000000 7 H 1.084939 0.000000 8 H 1.086697 1.750779 0.000000 9 C 1.555032 2.173245 2.158994 0.000000 10 H 2.160723 2.517738 2.414002 1.087077 0.000000 11 H 2.172427 3.062166 2.515160 1.084875 1.751002 12 C 2.546289 2.752790 3.460302 1.509994 2.128236 13 H 2.817985 2.589449 3.778200 2.195618 2.562558 14 C 3.605781 3.957448 4.506863 2.515643 3.195415 15 H 4.484558 4.667913 5.450807 3.495391 4.094472 16 H 3.938152 4.527498 4.696656 2.774829 3.483490 11 12 13 14 15 11 H 0.000000 12 C 2.139996 0.000000 13 H 3.072967 1.076307 0.000000 14 C 2.644242 1.322269 2.075387 0.000000 15 H 3.715192 2.097778 2.421076 1.073776 0.000000 16 H 2.457283 2.095350 3.043033 1.074187 1.824200 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 -1.479513 0.098455 -0.462525 2 1 0 -1.453650 0.130495 -1.537896 3 6 0 -2.158436 1.006434 0.195594 4 1 0 -2.332167 0.925518 1.252537 5 1 0 -2.585786 1.860764 -0.294702 6 6 0 -0.762107 -1.070639 0.167167 7 1 0 -0.895905 -1.050853 1.243642 8 1 0 -1.197059 -1.996986 -0.198359 9 6 0 0.756405 -1.078128 -0.167783 10 1 0 1.184279 -2.008403 0.197248 11 1 0 0.889253 -1.059286 -1.244329 12 6 0 1.489420 0.080844 0.464321 13 1 0 1.368236 0.172669 1.529835 14 6 0 2.161465 1.008365 -0.196326 15 1 0 2.678719 1.801950 0.309308 16 1 0 2.300677 0.952150 -1.259970 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6651212 2.1971710 1.7849016 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 218.4928023484 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= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002576 -0.001797 0.001033 Ang= 0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000996 -0.002192 0.004560 Ang= 0.59 deg. Keep R1 ints in memory in canonical form, NReq=4722916. 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) = -231.689614788 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.003731268 -0.000878205 -0.007187302 2 1 -0.000301017 0.007044452 0.003190145 3 6 0.003461830 -0.003659320 0.004241037 4 1 0.001727385 0.005496535 0.003133900 5 1 -0.000499274 -0.004230291 -0.002128821 6 6 -0.000351612 -0.001905360 -0.001305464 7 1 -0.000002477 0.000317933 0.000004365 8 1 -0.000099250 0.000523507 -0.000602428 9 6 -0.000062881 0.001382875 -0.000001648 10 1 -0.000058177 -0.000826335 -0.000215248 11 1 0.000066831 0.000064748 -0.000049185 12 6 -0.004025752 -0.004458793 0.012432449 13 1 0.000700410 0.002434914 -0.001995640 14 6 0.003640508 0.003505327 -0.013110274 15 1 0.000057419 -0.002844447 0.001752054 16 1 -0.000522674 -0.001967540 0.001842060 ------------------------------------------------------------------- Cartesian Forces: Max 0.013110274 RMS 0.003711863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008716141 RMS 0.002103201 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 16 15 17 14 ITU= 0 -1 -1 1 0 -1 -1 0 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86466. Iteration 1 RMS(Cart)= 0.03413853 RMS(Int)= 0.00124900 Iteration 2 RMS(Cart)= 0.00142846 RMS(Int)= 0.00011246 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00011245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03364 0.00065 0.00170 0.00000 0.00170 2.03534 R2 2.47726 0.00737 0.00973 0.00000 0.00973 2.48699 R3 2.85215 -0.00069 -0.00389 0.00000 -0.00389 2.84826 R4 2.02990 0.00047 0.00086 0.00000 0.00086 2.03076 R5 2.02906 -0.00028 -0.00108 0.00000 -0.00108 2.02798 R6 2.05024 -0.00003 -0.00017 0.00000 -0.00017 2.05007 R7 2.05356 0.00025 0.00028 0.00000 0.00028 2.05384 R8 2.93859 -0.00262 -0.00665 0.00000 -0.00665 2.93193 R9 2.05428 -0.00008 -0.00042 0.00000 -0.00042 2.05385 R10 2.05012 -0.00006 -0.00002 0.00000 -0.00002 2.05010 R11 2.85348 -0.00135 -0.00521 0.00000 -0.00521 2.84826 R12 2.03393 0.00047 0.00154 0.00000 0.00154 2.03547 R13 2.49873 -0.00872 -0.01236 0.00000 -0.01236 2.48637 R14 2.02914 -0.00045 -0.00081 0.00000 -0.00081 2.02834 R15 2.02992 0.00035 0.00118 0.00000 0.00118 2.03110 A1 2.08689 0.00084 0.00224 0.00000 0.00240 2.08930 A2 2.01368 -0.00056 -0.00216 0.00000 -0.00200 2.01168 A3 2.18124 -0.00020 0.00047 0.00000 0.00063 2.18187 A4 2.12417 0.00074 0.00303 0.00000 0.00303 2.12720 A5 2.12703 -0.00012 -0.00039 0.00000 -0.00039 2.12663 A6 2.03182 -0.00059 -0.00262 0.00000 -0.00262 2.02920 A7 1.91900 0.00061 0.00193 0.00000 0.00193 1.92093 A8 1.90680 0.00136 0.00114 0.00000 0.00114 1.90794 A9 1.95846 -0.00226 -0.00451 0.00000 -0.00451 1.95395 A10 1.87541 -0.00017 0.00086 0.00000 0.00086 1.87627 A11 1.91159 0.00045 -0.00029 0.00000 -0.00029 1.91130 A12 1.89051 0.00009 0.00107 0.00000 0.00107 1.89158 A13 1.89246 -0.00023 -0.00141 0.00000 -0.00141 1.89105 A14 1.91053 0.00065 0.00114 0.00000 0.00114 1.91168 A15 1.96078 -0.00172 -0.00680 0.00000 -0.00680 1.95398 A16 1.87536 -0.00018 0.00081 0.00000 0.00081 1.87617 A17 1.90200 0.00126 0.00672 0.00000 0.00672 1.90873 A18 1.92051 0.00027 -0.00014 0.00000 -0.00014 1.92037 A19 2.01002 0.00065 0.00113 0.00000 0.00149 2.01151 A20 2.18459 -0.00105 -0.00416 0.00000 -0.00380 2.18079 A21 2.08518 0.00055 0.00476 0.00000 0.00512 2.09030 A22 2.12702 -0.00033 0.00031 0.00000 0.00068 2.12770 A23 2.12220 0.00063 0.00594 0.00000 0.00631 2.12851 A24 2.02920 0.00014 -0.00282 0.00000 -0.00245 2.02675 D1 2.97749 0.00644 0.11431 0.00000 0.11430 3.09179 D2 -0.14416 0.00490 0.11334 0.00000 0.11333 -0.03083 D3 -0.10505 0.00481 0.02589 0.00000 0.02590 -0.07915 D4 3.05648 0.00327 0.02492 0.00000 0.02492 3.08140 D5 -3.07966 -0.00128 -0.08617 0.00000 -0.08618 3.11735 D6 -1.02551 -0.00032 -0.08331 0.00000 -0.08332 -1.10883 D7 1.07143 -0.00074 -0.08409 0.00000 -0.08409 0.98733 D8 0.00510 0.00034 -0.00115 0.00000 -0.00115 0.00395 D9 2.05924 0.00129 0.00171 0.00000 0.00172 2.06096 D10 -2.12701 0.00088 0.00093 0.00000 0.00094 -2.12607 D11 -3.00847 -0.00027 -0.03153 0.00000 -0.03153 -3.04000 D12 -0.96751 -0.00025 -0.03073 0.00000 -0.03073 -0.99824 D13 1.17155 -0.00061 -0.03471 0.00000 -0.03471 1.13684 D14 1.13840 0.00017 -0.03074 0.00000 -0.03074 1.10766 D15 -3.10383 0.00018 -0.02994 0.00000 -0.02994 -3.13376 D16 -0.96476 -0.00018 -0.03392 0.00000 -0.03392 -0.99868 D17 -0.90210 0.00008 -0.03221 0.00000 -0.03221 -0.93431 D18 1.13886 0.00009 -0.03142 0.00000 -0.03142 1.10745 D19 -3.00526 -0.00027 -0.03540 0.00000 -0.03540 -3.04065 D20 0.95246 0.00092 0.09199 0.00000 0.09200 1.04446 D21 -2.09981 -0.00109 -0.03431 0.00000 -0.03432 -2.13413 D22 -1.14518 0.00145 0.09359 0.00000 0.09360 -1.05158 D23 2.08574 -0.00057 -0.03271 0.00000 -0.03273 2.05301 D24 3.08588 0.00076 0.08869 0.00000 0.08870 -3.10860 D25 0.03361 -0.00125 -0.03761 0.00000 -0.03762 -0.00401 D26 -3.12282 -0.00179 -0.01531 0.00000 -0.01533 -3.13815 D27 -0.08986 0.00339 0.11681 0.00000 0.11681 0.02695 D28 0.11164 -0.00389 -0.14676 0.00000 -0.14675 -0.03511 D29 -3.13858 0.00129 -0.01463 0.00000 -0.01462 3.12998 Item Value Threshold Converged? Maximum Force 0.008716 0.000450 NO RMS Force 0.002103 0.000300 NO Maximum Displacement 0.185831 0.001800 NO RMS Displacement 0.034407 0.001200 NO Predicted change in Energy=-3.574350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.300250 0.653882 0.209726 2 1 0 -4.361287 0.744558 0.371071 3 6 0 -2.547827 0.081816 1.125483 4 1 0 -1.493407 -0.067514 0.981492 5 1 0 -2.956299 -0.277045 2.050706 6 6 0 -2.792485 1.248388 -1.078876 7 1 0 -1.715789 1.132360 -1.143414 8 1 0 -3.229722 0.714014 -1.918220 9 6 0 -3.160582 2.749920 -1.209624 10 1 0 -2.860429 3.091067 -2.196931 11 1 0 -4.236655 2.867192 -1.137193 12 6 0 -2.477950 3.590816 -0.161452 13 1 0 -1.401355 3.561742 -0.178543 14 6 0 -3.096912 4.358052 0.709970 15 1 0 -2.560623 4.940126 1.434995 16 1 0 -4.169036 4.421991 0.751037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077058 0.000000 3 C 1.316059 2.072921 0.000000 4 H 2.093016 3.042500 1.074632 0.000000 5 H 2.091443 2.416369 1.073159 1.824055 0.000000 6 C 1.507235 2.194842 2.505982 2.768450 3.485408 7 H 2.137860 3.072900 2.635114 2.450383 3.705090 8 H 2.129964 2.553864 3.182575 3.468992 4.099919 9 C 2.535239 2.821660 3.598190 3.939339 4.453538 10 H 3.453305 3.788577 4.493523 4.684843 5.421789 11 H 2.754957 2.606908 3.966127 4.541666 4.657064 12 C 3.072381 3.454233 3.738203 3.957147 4.481384 13 H 3.494597 4.123082 3.889058 3.811254 4.703583 14 C 3.743322 3.843285 4.331320 4.714932 4.827159 15 H 4.518874 4.687977 4.868176 5.140143 5.268258 16 H 3.904670 3.702007 4.648188 5.231420 5.024023 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086844 1.751380 0.000000 9 C 1.551511 2.169864 2.156803 0.000000 10 H 2.156416 2.501326 2.421660 1.086853 0.000000 11 H 2.170151 3.060138 2.502017 1.084865 1.751331 12 C 2.535265 2.754840 3.453604 1.507236 2.130544 13 H 2.845602 2.632820 3.805122 2.194781 2.534625 14 C 3.600369 3.968327 4.494889 2.504992 3.179819 15 H 4.472386 4.675577 5.436154 3.485824 4.086538 16 H 3.913468 4.519849 4.664369 2.767128 3.489173 11 12 13 14 15 11 H 0.000000 12 C 2.137463 0.000000 13 H 3.072513 1.077123 0.000000 14 C 2.633190 1.315728 2.073277 0.000000 15 H 3.704361 2.091917 2.418130 1.073349 0.000000 16 H 2.446914 2.093624 3.043716 1.074814 1.822979 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 -1.465319 0.100130 -0.466050 2 1 0 -1.352769 0.194602 -1.533037 3 6 0 -2.155366 1.001832 0.199366 4 1 0 -2.327757 0.917959 1.256759 5 1 0 -2.591845 1.853122 -0.286906 6 6 0 -0.761031 -1.079904 0.153026 7 1 0 -0.909269 -1.079896 1.227702 8 1 0 -1.190249 -1.999446 -0.236132 9 6 0 0.758487 -1.078308 -0.160425 10 1 0 1.187689 -2.000704 0.221962 11 1 0 0.907132 -1.070312 -1.235028 12 6 0 1.462022 0.097871 0.466792 13 1 0 1.395367 0.154049 1.540382 14 6 0 2.158192 0.998898 -0.192479 15 1 0 2.642899 1.817046 0.305287 16 1 0 2.256887 0.970472 -1.262374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6621274 2.2198627 1.7992106 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 218.9424074903 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= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000341 -0.000250 0.000154 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002235 0.001548 -0.000879 Ang= -0.33 deg. Keep R1 ints in memory in canonical form, NReq=4722987. 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) = -231.691300763 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 0.000518336 0.002316298 0.002176464 2 1 0.000345751 0.001265905 0.000736657 3 6 -0.000668719 -0.002066929 -0.001412654 4 1 0.000544134 0.002814175 0.001230567 5 1 -0.000439333 -0.001800721 -0.000760035 6 6 -0.000400593 -0.002774614 -0.002112266 7 1 -0.000007465 -0.000046738 0.000035233 8 1 0.000120860 0.000231476 -0.000524847 9 6 -0.000311852 -0.001174108 0.000761686 10 1 0.000069966 0.000089970 0.000139804 11 1 -0.000026310 -0.000088478 0.000015069 12 6 0.000196943 0.003601864 -0.002367960 13 1 -0.000235439 -0.001216530 0.001274481 14 6 -0.000099474 -0.001575320 0.001769688 15 1 0.000245125 0.000476431 -0.000561787 16 1 0.000148069 -0.000052681 -0.000400100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601864 RMS 0.001258709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003021261 RMS 0.000645146 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 16 15 17 14 18 ITU= 0 0 -1 -1 1 0 -1 -1 0 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00234 0.00241 0.01917 0.02335 Eigenvalues --- 0.03195 0.03586 0.04044 0.04264 0.04463 Eigenvalues --- 0.05170 0.05350 0.05420 0.09116 0.09175 Eigenvalues --- 0.12708 0.12737 0.15488 0.15931 0.15980 Eigenvalues --- 0.16026 0.16247 0.16267 0.21568 0.21853 Eigenvalues --- 0.22262 0.23222 0.28406 0.28478 0.30453 Eigenvalues --- 0.36954 0.37075 0.37193 0.37209 0.37223 Eigenvalues --- 0.37230 0.37230 0.37231 0.37244 0.37996 Eigenvalues --- 0.49471 0.72624 RFO step: Lambda=-7.73741629D-04 EMin= 1.33844735D-03 Quartic linear search produced a step of -0.00053. Iteration 1 RMS(Cart)= 0.03263912 RMS(Int)= 0.00063432 Iteration 2 RMS(Cart)= 0.00086700 RMS(Int)= 0.00006491 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00006490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03534 -0.00012 0.00000 -0.00067 -0.00067 2.03468 R2 2.48699 -0.00052 0.00000 -0.00890 -0.00889 2.47810 R3 2.84826 0.00059 0.00000 0.00055 0.00055 2.84881 R4 2.03076 -0.00002 0.00000 -0.00028 -0.00028 2.03048 R5 2.02798 0.00011 0.00000 -0.00003 -0.00003 2.02794 R6 2.05007 0.00000 0.00000 0.00037 0.00037 2.05044 R7 2.05384 0.00024 0.00000 0.00037 0.00037 2.05420 R8 2.93193 0.00001 0.00000 -0.00033 -0.00033 2.93160 R9 2.05385 -0.00008 0.00000 -0.00001 -0.00001 2.05384 R10 2.05010 0.00002 0.00000 0.00043 0.00043 2.05053 R11 2.84826 0.00061 0.00000 0.00045 0.00045 2.84872 R12 2.03547 -0.00022 0.00000 -0.00051 -0.00051 2.03495 R13 2.48637 -0.00027 0.00000 0.00144 0.00144 2.48780 R14 2.02834 0.00000 0.00000 -0.00027 -0.00027 2.02807 R15 2.03110 -0.00017 0.00000 -0.00032 -0.00032 2.03078 A1 2.08930 -0.00017 0.00000 -0.00028 -0.00031 2.08899 A2 2.01168 0.00010 0.00000 0.00128 0.00125 2.01293 A3 2.18187 0.00009 0.00000 -0.00064 -0.00067 2.18119 A4 2.12720 -0.00002 0.00000 -0.00025 -0.00045 2.12676 A5 2.12663 -0.00005 0.00000 -0.00098 -0.00118 2.12546 A6 2.02920 0.00009 0.00000 0.00181 0.00162 2.03083 A7 1.92093 0.00007 0.00000 -0.00084 -0.00084 1.92009 A8 1.90794 0.00067 0.00000 -0.00124 -0.00124 1.90669 A9 1.95395 -0.00074 0.00000 0.00270 0.00270 1.95665 A10 1.87627 -0.00014 0.00000 -0.00092 -0.00092 1.87535 A11 1.91130 0.00023 0.00000 0.00087 0.00087 1.91217 A12 1.89158 -0.00006 0.00000 -0.00071 -0.00071 1.89087 A13 1.89105 -0.00019 0.00000 0.00023 0.00023 1.89128 A14 1.91168 -0.00015 0.00000 0.00081 0.00081 1.91248 A15 1.95398 0.00065 0.00000 0.00144 0.00144 1.95543 A16 1.87617 0.00012 0.00000 -0.00048 -0.00048 1.87569 A17 1.90873 -0.00030 0.00000 -0.00249 -0.00249 1.90624 A18 1.92037 -0.00014 0.00000 0.00040 0.00039 1.92076 A19 2.01151 0.00012 0.00000 -0.00007 -0.00024 2.01127 A20 2.18079 0.00017 0.00000 0.00086 0.00069 2.18147 A21 2.09030 -0.00026 0.00000 0.00031 0.00013 2.09044 A22 2.12770 -0.00011 0.00000 -0.00073 -0.00090 2.12680 A23 2.12851 -0.00027 0.00000 -0.00180 -0.00197 2.12654 A24 2.02675 0.00039 0.00000 0.00320 0.00303 2.02979 D1 3.09179 0.00236 0.00001 0.07576 0.07577 -3.11562 D2 -0.03083 0.00139 0.00001 0.03796 0.03798 0.00714 D3 -0.07915 0.00302 0.00000 0.09154 0.09154 0.01239 D4 3.08140 0.00206 0.00000 0.05375 0.05375 3.13516 D5 3.11735 0.00023 -0.00001 -0.02097 -0.02098 3.09637 D6 -1.10883 0.00051 -0.00001 -0.02333 -0.02333 -1.13216 D7 0.98733 0.00040 -0.00001 -0.02333 -0.02334 0.96399 D8 0.00395 -0.00040 0.00000 -0.03611 -0.03611 -0.03217 D9 2.06096 -0.00013 0.00000 -0.03847 -0.03847 2.02249 D10 -2.12607 -0.00023 0.00000 -0.03847 -0.03848 -2.16455 D11 -3.04000 -0.00022 0.00000 -0.01030 -0.01030 -3.05030 D12 -0.99824 -0.00027 0.00000 -0.01030 -0.01030 -1.00854 D13 1.13684 -0.00013 0.00000 -0.00825 -0.00825 1.12859 D14 1.10766 0.00003 0.00000 -0.01166 -0.01167 1.09599 D15 -3.13376 -0.00002 0.00000 -0.01166 -0.01167 3.13775 D16 -0.99868 0.00013 0.00000 -0.00962 -0.00962 -1.00830 D17 -0.93431 0.00011 0.00000 -0.01064 -0.01064 -0.94495 D18 1.10745 0.00005 0.00000 -0.01064 -0.01064 1.09681 D19 -3.04065 0.00020 0.00000 -0.00859 -0.00860 -3.04925 D20 1.04446 -0.00064 0.00001 -0.05537 -0.05536 0.98911 D21 -2.13413 0.00029 0.00000 -0.02056 -0.02056 -2.15469 D22 -1.05158 -0.00062 0.00001 -0.05491 -0.05490 -1.10648 D23 2.05301 0.00031 0.00000 -0.02010 -0.02011 2.03290 D24 -3.10860 -0.00050 0.00001 -0.05307 -0.05306 3.12152 D25 -0.00401 0.00043 0.00000 -0.01826 -0.01827 -0.02228 D26 -3.13815 0.00014 0.00000 0.00595 0.00595 -3.13220 D27 0.02695 -0.00068 0.00001 -0.02945 -0.02944 -0.00250 D28 -0.03511 0.00112 -0.00001 0.04221 0.04220 0.00709 D29 3.12998 0.00030 0.00000 0.00681 0.00681 3.13680 Item Value Threshold Converged? Maximum Force 0.003021 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.136904 0.001800 NO RMS Displacement 0.032476 0.001200 NO Predicted change in Energy=-4.013970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292495 0.655061 0.222010 2 1 0 -4.348384 0.763912 0.402409 3 6 0 -2.540740 0.050444 1.110236 4 1 0 -1.479964 -0.056604 0.976781 5 1 0 -2.949458 -0.349491 2.018329 6 6 0 -2.794411 1.249115 -1.070911 7 1 0 -1.718178 1.131600 -1.143280 8 1 0 -3.237774 0.712678 -1.905966 9 6 0 -3.163076 2.750121 -1.204026 10 1 0 -2.859751 3.091005 -2.190447 11 1 0 -4.239621 2.867562 -1.135584 12 6 0 -2.483393 3.594559 -0.156439 13 1 0 -1.408931 3.525500 -0.137191 14 6 0 -3.103374 4.380484 0.698598 15 1 0 -2.567496 4.967489 1.419729 16 1 0 -4.173565 4.477930 0.705978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076705 0.000000 3 C 1.311352 2.068243 0.000000 4 H 2.088400 3.038253 1.074484 0.000000 5 H 2.086519 2.409950 1.073141 1.824833 0.000000 6 C 1.507525 2.195660 2.501712 2.761470 3.481808 7 H 2.137657 3.072837 2.631319 2.441973 3.702087 8 H 2.129459 2.562162 3.165736 3.462935 4.075711 9 C 2.537637 2.816134 3.609898 3.932746 4.476248 10 H 3.455580 3.788705 4.499031 4.673605 5.436805 11 H 2.763199 2.608178 3.983222 4.541865 4.686269 12 C 3.072217 3.435559 3.764108 3.952474 4.527954 13 H 3.451993 4.069142 3.861746 3.751992 4.694150 14 C 3.760542 3.836322 4.385801 4.732927 4.913048 15 H 4.534004 4.677239 4.926849 5.159501 5.364187 16 H 3.952826 3.730502 4.736261 5.281176 5.150213 6 7 8 9 10 6 C 0.000000 7 H 1.085046 0.000000 8 H 1.087038 1.751102 0.000000 9 C 1.551338 2.170491 2.156264 0.000000 10 H 2.156429 2.497802 2.424927 1.086846 0.000000 11 H 2.170756 3.061257 2.498141 1.085093 1.751200 12 C 2.536553 2.761445 3.454732 1.507476 2.128944 13 H 2.823706 2.615072 3.792782 2.194624 2.551377 14 C 3.609998 3.983281 4.500512 2.506317 3.173119 15 H 4.481192 4.690885 5.441777 3.486478 4.079213 16 H 3.935053 4.543853 4.677080 2.766682 3.469718 11 12 13 14 15 11 H 0.000000 12 C 2.138127 0.000000 13 H 3.072861 1.076851 0.000000 14 C 2.635187 1.316488 2.073808 0.000000 15 H 3.706120 2.091965 2.417770 1.073206 0.000000 16 H 2.447244 2.093033 3.043232 1.074643 1.824435 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 -1.463090 0.110390 -0.466557 2 1 0 -1.329464 0.221977 -1.529095 3 6 0 -2.186120 0.983677 0.192412 4 1 0 -2.322959 0.919196 1.256194 5 1 0 -2.659511 1.811638 -0.299537 6 6 0 -0.761117 -1.072103 0.151163 7 1 0 -0.915251 -1.075955 1.225198 8 1 0 -1.190423 -1.989679 -0.243048 9 6 0 0.759652 -1.073724 -0.155281 10 1 0 1.186746 -1.993431 0.235825 11 1 0 0.914127 -1.073797 -1.229322 12 6 0 1.463512 0.104634 0.468048 13 1 0 1.348239 0.196597 1.534755 14 6 0 2.182939 0.988955 -0.190390 15 1 0 2.670313 1.805779 0.306640 16 1 0 2.323523 0.926701 -1.253977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7504557 2.1871647 1.7849627 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 218.8178223211 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= 8.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001360 0.001771 -0.000295 Ang= 0.26 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=4722959. 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) = -231.691614191 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 -0.003029516 0.003650284 -0.002991366 2 1 -0.000314351 -0.000632851 -0.000521819 3 6 0.003272021 -0.001670791 0.004311203 4 1 0.000015797 -0.000785562 -0.000160662 5 1 0.000167648 -0.000409717 0.000084615 6 6 -0.000271604 0.000038107 -0.000827053 7 1 -0.000072240 0.000004356 0.000010082 8 1 0.000072229 0.000034464 -0.000066673 9 6 -0.000073108 -0.000375095 -0.000133159 10 1 -0.000053138 -0.000029435 -0.000122961 11 1 0.000122481 -0.000060555 0.000036283 12 6 -0.000454958 0.000682960 0.001015018 13 1 -0.000021221 0.000005120 0.000291234 14 6 0.000585389 0.000233967 -0.001510467 15 1 0.000040491 -0.000290301 0.000277503 16 1 0.000014080 -0.000394952 0.000308222 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311203 RMS 0.001216320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006170973 RMS 0.000793700 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 13 16 15 17 14 18 19 DE= -3.13D-04 DEPred=-4.01D-04 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 8.4090D-02 5.8559D-01 Trust test= 7.81D-01 RLast= 1.95D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 -1 1 0 -1 -1 0 0 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00233 0.00245 0.02170 0.02383 Eigenvalues --- 0.03414 0.03587 0.04163 0.04309 0.04996 Eigenvalues --- 0.05127 0.05346 0.05398 0.09138 0.09185 Eigenvalues --- 0.12710 0.12752 0.15451 0.15945 0.15983 Eigenvalues --- 0.16003 0.16250 0.16252 0.21593 0.21911 Eigenvalues --- 0.22373 0.23244 0.28279 0.28517 0.30416 Eigenvalues --- 0.36956 0.37086 0.37196 0.37214 0.37223 Eigenvalues --- 0.37229 0.37230 0.37231 0.37253 0.37964 Eigenvalues --- 0.58896 0.73046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-6.44960424D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83854 0.16146 Iteration 1 RMS(Cart)= 0.00555500 RMS(Int)= 0.00003982 Iteration 2 RMS(Cart)= 0.00004865 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03468 0.00016 0.00011 0.00022 0.00033 2.03501 R2 2.47810 0.00617 0.00144 0.00956 0.01100 2.48910 R3 2.84881 0.00052 -0.00009 0.00204 0.00195 2.85076 R4 2.03048 0.00011 0.00005 0.00020 0.00025 2.03073 R5 2.02794 0.00016 0.00001 0.00051 0.00051 2.02846 R6 2.05044 -0.00007 -0.00006 -0.00021 -0.00027 2.05017 R7 2.05420 0.00000 -0.00006 -0.00010 -0.00016 2.05404 R8 2.93160 -0.00027 0.00005 0.00015 0.00021 2.93181 R9 2.05384 0.00009 0.00000 0.00018 0.00018 2.05403 R10 2.05053 -0.00013 -0.00007 -0.00037 -0.00044 2.05008 R11 2.84872 0.00047 -0.00007 0.00220 0.00213 2.85085 R12 2.03495 -0.00002 0.00008 -0.00016 -0.00008 2.03487 R13 2.48780 -0.00117 -0.00023 -0.00127 -0.00150 2.48630 R14 2.02807 0.00005 0.00004 0.00026 0.00030 2.02837 R15 2.03078 -0.00005 0.00005 -0.00022 -0.00016 2.03062 A1 2.08899 0.00009 0.00005 -0.00007 -0.00006 2.08893 A2 2.01293 -0.00028 -0.00020 -0.00012 -0.00035 2.01258 A3 2.18119 0.00020 0.00011 0.00040 0.00048 2.18167 A4 2.12676 0.00012 0.00007 0.00043 0.00048 2.12723 A5 2.12546 0.00025 0.00019 0.00118 0.00135 2.12681 A6 2.03083 -0.00036 -0.00026 -0.00140 -0.00168 2.02914 A7 1.92009 0.00004 0.00014 -0.00052 -0.00038 1.91971 A8 1.90669 0.00019 0.00020 0.00074 0.00094 1.90764 A9 1.95665 -0.00029 -0.00044 -0.00041 -0.00085 1.95580 A10 1.87535 -0.00006 0.00015 0.00012 0.00027 1.87562 A11 1.91217 0.00006 -0.00014 -0.00043 -0.00057 1.91160 A12 1.89087 0.00008 0.00012 0.00054 0.00066 1.89152 A13 1.89128 -0.00003 -0.00004 0.00022 0.00018 1.89146 A14 1.91248 -0.00004 -0.00013 -0.00089 -0.00102 1.91146 A15 1.95543 0.00000 -0.00023 0.00021 -0.00003 1.95540 A16 1.87569 0.00000 0.00008 -0.00004 0.00004 1.87572 A17 1.90624 0.00011 0.00040 0.00145 0.00185 1.90809 A18 1.92076 -0.00004 -0.00006 -0.00092 -0.00098 1.91978 A19 2.01127 0.00022 0.00004 0.00172 0.00179 2.01306 A20 2.18147 0.00001 -0.00011 0.00031 0.00023 2.18170 A21 2.09044 -0.00023 -0.00002 -0.00202 -0.00202 2.08842 A22 2.12680 -0.00004 0.00015 -0.00011 0.00003 2.12683 A23 2.12654 0.00001 0.00032 -0.00010 0.00021 2.12676 A24 2.02979 0.00005 -0.00049 0.00030 -0.00019 2.02960 D1 -3.11562 -0.00087 -0.01223 -0.00918 -0.02142 -3.13704 D2 0.00714 0.00004 -0.00613 0.00483 -0.00130 0.00584 D3 0.01239 -0.00044 -0.01478 0.01061 -0.00417 0.00822 D4 3.13516 0.00047 -0.00868 0.02463 0.01595 -3.13208 D5 3.09637 0.00018 0.00339 0.01737 0.02076 3.11713 D6 -1.13216 0.00024 0.00377 0.01766 0.02143 -1.11074 D7 0.96399 0.00028 0.00377 0.01857 0.02234 0.98633 D8 -0.03217 -0.00024 0.00583 -0.00165 0.00418 -0.02798 D9 2.02249 -0.00017 0.00621 -0.00137 0.00485 2.02733 D10 -2.16455 -0.00013 0.00621 -0.00045 0.00576 -2.15878 D11 -3.05030 -0.00004 0.00166 -0.00460 -0.00294 -3.05324 D12 -1.00854 -0.00008 0.00166 -0.00502 -0.00336 -1.01190 D13 1.12859 -0.00016 0.00133 -0.00668 -0.00535 1.12324 D14 1.09599 0.00007 0.00188 -0.00336 -0.00148 1.09452 D15 3.13775 0.00003 0.00188 -0.00378 -0.00190 3.13586 D16 -1.00830 -0.00005 0.00155 -0.00544 -0.00388 -1.01218 D17 -0.94495 0.00006 0.00172 -0.00358 -0.00186 -0.94681 D18 1.09681 0.00003 0.00172 -0.00399 -0.00228 1.09453 D19 -3.04925 -0.00006 0.00139 -0.00565 -0.00426 -3.05351 D20 0.98911 -0.00001 0.00894 -0.00910 -0.00016 0.98895 D21 -2.15469 0.00007 0.00332 -0.00256 0.00077 -2.15393 D22 -1.10648 -0.00005 0.00886 -0.01047 -0.00160 -1.10809 D23 2.03290 0.00003 0.00325 -0.00393 -0.00068 2.03222 D24 3.12152 -0.00009 0.00857 -0.01074 -0.00217 3.11935 D25 -0.02228 -0.00001 0.00295 -0.00420 -0.00125 -0.02353 D26 -3.13220 -0.00039 -0.00096 -0.00525 -0.00621 -3.13841 D27 -0.00250 0.00039 0.00475 0.00418 0.00894 0.00644 D28 0.00709 -0.00030 -0.00681 0.00157 -0.00524 0.00185 D29 3.13680 0.00047 -0.00110 0.01100 0.00990 -3.13649 Item Value Threshold Converged? Maximum Force 0.006171 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.020308 0.001800 NO RMS Displacement 0.005551 0.001200 NO Predicted change in Energy=-6.438103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.293910 0.659494 0.223050 2 1 0 -4.352699 0.753166 0.395849 3 6 0 -2.537752 0.056904 1.117508 4 1 0 -1.477211 -0.052500 0.983046 5 1 0 -2.946768 -0.353439 2.021132 6 6 0 -2.797231 1.249942 -1.073261 7 1 0 -1.721499 1.130213 -1.147264 8 1 0 -3.243294 0.713326 -1.906651 9 6 0 -3.162248 2.751889 -1.207074 10 1 0 -2.858248 3.091752 -2.193747 11 1 0 -4.238406 2.870843 -1.138870 12 6 0 -2.482451 3.595310 -0.157122 13 1 0 -1.408193 3.524948 -0.133954 14 6 0 -3.101941 4.381534 0.696771 15 1 0 -2.566391 4.963018 1.422842 16 1 0 -4.172368 4.474966 0.707971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076880 0.000000 3 C 1.317172 2.073549 0.000000 4 H 2.094021 3.043408 1.074614 0.000000 5 H 2.092759 2.417181 1.073412 1.824222 0.000000 6 C 1.508556 2.196486 2.508014 2.768972 3.488332 7 H 2.138180 3.073528 2.635801 2.448817 3.706918 8 H 2.130983 2.556144 3.173990 3.472159 4.080857 9 C 2.537855 2.825142 3.613394 3.937077 4.484508 10 H 3.456383 3.795836 4.503046 4.678204 5.444482 11 H 2.763506 2.617820 3.987695 4.546719 4.695736 12 C 3.069529 3.446939 3.761389 3.951835 4.533541 13 H 3.448798 4.078430 3.856084 3.748411 4.696115 14 C 3.756973 3.849676 4.381524 4.730999 4.919144 15 H 4.526489 4.687053 4.915689 5.151228 5.363520 16 H 3.945208 3.739216 4.728526 5.276124 5.151697 6 7 8 9 10 6 C 0.000000 7 H 1.084902 0.000000 8 H 1.086954 1.751092 0.000000 9 C 1.551447 2.170062 2.156784 0.000000 10 H 2.156728 2.496991 2.426436 1.086943 0.000000 11 H 2.169932 3.060177 2.496921 1.084858 1.751114 12 C 2.537547 2.763355 3.456236 1.508603 2.131346 13 H 2.826195 2.619105 3.796744 2.196797 2.555986 14 C 3.610087 3.984617 4.500393 2.506792 3.174590 15 H 4.480039 4.691448 5.440919 3.487204 4.082466 16 H 3.932501 4.542690 4.674330 2.767080 3.472773 11 12 13 14 15 11 H 0.000000 12 C 2.138237 0.000000 13 H 3.073730 1.076809 0.000000 14 C 2.635018 1.315694 2.071866 0.000000 15 H 3.706102 2.091401 2.415178 1.073366 0.000000 16 H 2.447119 2.092367 3.041716 1.074556 1.824390 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 -1.460775 0.107600 -0.467827 2 1 0 -1.341980 0.207263 -1.533484 3 6 0 -2.183966 0.987998 0.193108 4 1 0 -2.322460 0.924786 1.256884 5 1 0 -2.668973 1.808215 -0.301085 6 6 0 -0.759509 -1.075814 0.151446 7 1 0 -0.915188 -1.079031 1.225116 8 1 0 -1.187512 -1.993797 -0.243001 9 6 0 0.761988 -1.075717 -0.151924 10 1 0 1.189945 -1.993905 0.242068 11 1 0 0.917518 -1.078364 -1.225572 12 6 0 1.462653 0.107824 0.467899 13 1 0 1.345969 0.206102 1.533846 14 6 0 2.180549 0.990690 -0.192574 15 1 0 2.660622 1.814000 0.301192 16 1 0 2.316419 0.929245 -1.256733 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7255805 2.1901374 1.7848522 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 218.6924691831 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= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001113 -0.000122 -0.000513 Ang= 0.14 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=4722959. 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) = -231.691660761 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 0.001061567 -0.001023949 0.001142513 2 1 0.000050412 -0.000022877 0.000020758 3 6 -0.001101960 0.000595279 -0.001433909 4 1 -0.000042751 0.000051699 -0.000104492 5 1 -0.000030467 0.000332961 0.000009220 6 6 0.000104149 0.000353516 0.000263901 7 1 0.000021520 -0.000022919 0.000011070 8 1 -0.000023257 -0.000040128 0.000070428 9 6 0.000077687 -0.000217571 0.000215010 10 1 0.000018932 0.000059238 0.000054925 11 1 -0.000051282 0.000046889 0.000020348 12 6 0.000005736 0.000075913 -0.000111923 13 1 0.000021033 -0.000094594 -0.000057917 14 6 -0.000086021 -0.000049486 -0.000037724 15 1 0.000005125 -0.000079740 -0.000040351 16 1 -0.000030422 0.000035769 -0.000021856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433909 RMS 0.000398297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161379 RMS 0.000276883 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 16 15 17 14 18 19 20 DE= -4.66D-05 DEPred=-6.44D-05 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 1.4142D-01 1.5585D-01 Trust test= 7.23D-01 RLast= 5.20D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 0 -1 -1 1 0 -1 -1 0 0 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00226 0.00246 0.02209 0.02407 Eigenvalues --- 0.03563 0.03654 0.04223 0.04306 0.05091 Eigenvalues --- 0.05169 0.05347 0.05398 0.09133 0.09220 Eigenvalues --- 0.12716 0.12746 0.15459 0.15937 0.15990 Eigenvalues --- 0.16021 0.16230 0.16271 0.21563 0.21980 Eigenvalues --- 0.22400 0.23248 0.28195 0.28495 0.30583 Eigenvalues --- 0.36958 0.37096 0.37196 0.37211 0.37223 Eigenvalues --- 0.37229 0.37231 0.37232 0.37253 0.38007 Eigenvalues --- 0.70627 0.74231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-6.83420956D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75152 0.20984 0.03864 Iteration 1 RMS(Cart)= 0.00678354 RMS(Int)= 0.00002297 Iteration 2 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 -0.00005 -0.00006 -0.00001 -0.00007 2.03494 R2 2.48910 -0.00216 -0.00239 -0.00045 -0.00284 2.48625 R3 2.85076 -0.00027 -0.00050 -0.00005 -0.00055 2.85020 R4 2.03073 -0.00003 -0.00005 0.00000 -0.00005 2.03068 R5 2.02846 -0.00011 -0.00013 -0.00008 -0.00020 2.02825 R6 2.05017 0.00002 0.00005 0.00002 0.00007 2.05024 R7 2.05404 -0.00002 0.00003 0.00004 0.00007 2.05411 R8 2.93181 -0.00021 -0.00004 -0.00082 -0.00086 2.93095 R9 2.05403 -0.00003 -0.00005 0.00002 -0.00002 2.05400 R10 2.05008 0.00006 0.00009 0.00005 0.00014 2.05023 R11 2.85085 -0.00029 -0.00055 -0.00009 -0.00063 2.85021 R12 2.03487 0.00003 0.00004 0.00000 0.00004 2.03491 R13 2.48630 -0.00007 0.00032 -0.00047 -0.00016 2.48614 R14 2.02837 -0.00007 -0.00006 -0.00008 -0.00014 2.02823 R15 2.03062 0.00003 0.00005 0.00001 0.00007 2.03068 A1 2.08893 0.00004 0.00003 0.00016 0.00020 2.08913 A2 2.01258 0.00011 0.00004 0.00002 0.00007 2.01265 A3 2.18167 -0.00016 -0.00009 -0.00019 -0.00027 2.18140 A4 2.12723 -0.00008 -0.00010 -0.00019 -0.00028 2.12695 A5 2.12681 -0.00009 -0.00029 -0.00010 -0.00038 2.12643 A6 2.02914 0.00017 0.00036 0.00029 0.00065 2.02980 A7 1.91971 -0.00001 0.00013 -0.00027 -0.00014 1.91957 A8 1.90764 -0.00006 -0.00019 -0.00002 -0.00021 1.90743 A9 1.95580 0.00000 0.00011 -0.00016 -0.00005 1.95575 A10 1.87562 0.00000 -0.00003 -0.00001 -0.00004 1.87558 A11 1.91160 0.00003 0.00011 0.00025 0.00036 1.91195 A12 1.89152 0.00003 -0.00014 0.00022 0.00008 1.89160 A13 1.89146 0.00003 -0.00005 0.00014 0.00008 1.89154 A14 1.91146 0.00005 0.00022 0.00025 0.00047 1.91193 A15 1.95540 -0.00001 -0.00005 0.00006 0.00002 1.95541 A16 1.87572 0.00000 0.00001 -0.00007 -0.00006 1.87566 A17 1.90809 -0.00005 -0.00036 -0.00005 -0.00041 1.90768 A18 1.91978 -0.00002 0.00023 -0.00033 -0.00010 1.91968 A19 2.01306 -0.00004 -0.00044 0.00008 -0.00035 2.01272 A20 2.18170 -0.00013 -0.00008 -0.00027 -0.00035 2.18135 A21 2.08842 0.00017 0.00050 0.00019 0.00070 2.08912 A22 2.12683 -0.00007 0.00003 -0.00031 -0.00028 2.12655 A23 2.12676 0.00004 0.00002 0.00009 0.00012 2.12688 A24 2.02960 0.00003 -0.00007 0.00022 0.00016 2.02975 D1 -3.13704 0.00003 0.00239 -0.00203 0.00037 -3.13667 D2 0.00584 -0.00021 -0.00114 -0.00287 -0.00401 0.00183 D3 0.00822 -0.00005 -0.00250 0.00047 -0.00203 0.00619 D4 -3.13208 -0.00029 -0.00604 -0.00037 -0.00641 -3.13849 D5 3.11713 -0.00004 -0.00435 -0.00358 -0.00793 3.10920 D6 -1.11074 -0.00007 -0.00442 -0.00377 -0.00819 -1.11892 D7 0.98633 -0.00007 -0.00465 -0.00361 -0.00826 0.97808 D8 -0.02798 0.00005 0.00036 -0.00599 -0.00563 -0.03361 D9 2.02733 0.00002 0.00028 -0.00617 -0.00588 2.02145 D10 -2.15878 0.00001 0.00006 -0.00601 -0.00595 -2.16474 D11 -3.05324 -0.00001 0.00113 -0.00437 -0.00324 -3.05648 D12 -1.01190 0.00004 0.00123 -0.00424 -0.00300 -1.01491 D13 1.12324 0.00004 0.00165 -0.00444 -0.00279 1.12045 D14 1.09452 -0.00002 0.00082 -0.00410 -0.00328 1.09124 D15 3.13586 0.00002 0.00092 -0.00397 -0.00304 3.13281 D16 -1.01218 0.00002 0.00134 -0.00417 -0.00283 -1.01501 D17 -0.94681 -0.00006 0.00087 -0.00434 -0.00347 -0.95028 D18 1.09453 -0.00002 0.00098 -0.00421 -0.00324 1.09129 D19 -3.05351 -0.00002 0.00139 -0.00442 -0.00303 -3.05654 D20 0.98895 -0.00005 0.00218 -0.01090 -0.00873 0.98022 D21 -2.15393 -0.00002 0.00060 -0.00892 -0.00832 -2.16225 D22 -1.10809 -0.00005 0.00252 -0.01109 -0.00857 -1.11665 D23 2.03222 -0.00002 0.00095 -0.00911 -0.00816 2.02406 D24 3.11935 0.00000 0.00259 -0.01078 -0.00819 3.11116 D25 -0.02353 0.00002 0.00102 -0.00880 -0.00778 -0.03131 D26 -3.13841 -0.00004 0.00131 -0.00193 -0.00061 -3.13902 D27 0.00644 -0.00005 -0.00108 0.00041 -0.00068 0.00576 D28 0.00185 -0.00002 -0.00033 0.00013 -0.00019 0.00166 D29 -3.13649 -0.00002 -0.00272 0.00247 -0.00026 -3.13675 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.021390 0.001800 NO RMS Displacement 0.006780 0.001200 NO Predicted change in Energy=-6.088647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291627 0.659425 0.224514 2 1 0 -4.348880 0.759962 0.402560 3 6 0 -2.535746 0.051949 1.113672 4 1 0 -1.476628 -0.063818 0.973642 5 1 0 -2.942589 -0.353040 2.020561 6 6 0 -2.796937 1.249955 -1.072180 7 1 0 -1.721302 1.129981 -1.147731 8 1 0 -3.244297 0.713281 -1.904882 9 6 0 -3.162226 2.751436 -1.205203 10 1 0 -2.856711 3.092405 -2.191012 11 1 0 -4.238551 2.870428 -1.138547 12 6 0 -2.484242 3.594085 -0.153941 13 1 0 -1.410556 3.517439 -0.124214 14 6 0 -3.104867 4.386006 0.693713 15 1 0 -2.570623 4.966299 1.421584 16 1 0 -4.174828 4.485571 0.697690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076844 0.000000 3 C 1.315669 2.072297 0.000000 4 H 2.092485 3.042134 1.074589 0.000000 5 H 2.091099 2.415440 1.073305 1.824480 0.000000 6 C 1.508263 2.196242 2.506269 2.766696 3.486524 7 H 2.137849 3.073188 2.634276 2.446476 3.705261 8 H 2.130603 2.558627 3.170342 3.466185 4.078868 9 C 2.537192 2.821173 3.613431 3.938814 4.482360 10 H 3.455909 3.793874 4.502036 4.677757 5.442041 11 H 2.764622 2.615579 3.989468 4.549655 4.695766 12 C 3.067137 3.437852 3.762476 3.958155 4.529717 13 H 3.439227 4.063856 3.848121 3.746339 4.682712 14 C 3.760642 3.844547 4.391390 4.746626 4.923963 15 H 4.527912 4.679091 4.924110 5.167162 5.365864 16 H 3.955165 3.741332 4.745169 5.296544 5.165322 6 7 8 9 10 6 C 0.000000 7 H 1.084939 0.000000 8 H 1.086988 1.751123 0.000000 9 C 1.550991 2.169949 2.156470 0.000000 10 H 2.156381 2.495736 2.427411 1.086931 0.000000 11 H 2.169928 3.060357 2.495815 1.084933 1.751125 12 C 2.536905 2.764327 3.455794 1.508268 2.130745 13 H 2.821733 2.616124 3.794297 2.196280 2.558061 14 C 3.612203 3.988341 4.501227 2.506190 3.171218 15 H 4.481215 4.694684 5.441266 3.486491 4.079728 16 H 3.937033 4.548115 4.676477 2.766512 3.467411 11 12 13 14 15 11 H 0.000000 12 C 2.137927 0.000000 13 H 3.073281 1.076829 0.000000 14 C 2.634273 1.315611 2.072222 0.000000 15 H 3.705258 2.091103 2.415459 1.073291 0.000000 16 H 2.446326 2.092392 3.042040 1.074591 1.824444 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 -1.459932 0.110141 -0.468268 2 1 0 -1.332943 0.215869 -1.532358 3 6 0 -2.188047 0.985149 0.191423 4 1 0 -2.334183 0.915628 1.253757 5 1 0 -2.666751 1.809690 -0.301486 6 6 0 -0.760331 -1.074296 0.150219 7 1 0 -0.918024 -1.079072 1.223626 8 1 0 -1.188280 -1.991397 -0.246426 9 6 0 0.761177 -1.074430 -0.150762 10 1 0 1.188783 -1.991834 0.245399 11 1 0 0.918843 -1.078630 -1.224169 12 6 0 1.460655 0.109688 0.468483 13 1 0 1.335216 0.213740 1.532907 14 6 0 2.186655 0.986486 -0.191048 15 1 0 2.665050 1.811006 0.302165 16 1 0 2.331224 0.918574 -1.253701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7463150 2.1855223 1.7833155 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 218.7261024724 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000639 0.000251 Ang= -0.08 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=4722959. 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) = -231.691666954 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040484 -0.000017052 0.000023661 2 1 0.000008964 0.000005348 -0.000003337 3 6 0.000000111 0.000020449 0.000003414 4 1 0.000000265 -0.000001439 -0.000005172 5 1 0.000006975 0.000006469 -0.000012566 6 6 -0.000006332 0.000059635 -0.000039531 7 1 0.000002060 -0.000002739 -0.000005665 8 1 0.000010140 0.000003020 0.000014075 9 6 0.000020520 -0.000117046 0.000033948 10 1 0.000000280 0.000025446 -0.000004092 11 1 -0.000003934 0.000009206 0.000000778 12 6 0.000057416 0.000003839 -0.000039520 13 1 0.000000178 -0.000020048 -0.000004426 14 6 -0.000057810 0.000022360 0.000050276 15 1 0.000004188 -0.000000709 -0.000010965 16 1 -0.000002538 0.000003261 -0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117046 RMS 0.000027647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077803 RMS 0.000017150 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 13 16 15 17 14 18 19 20 21 DE= -6.19D-06 DEPred=-6.09D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 2.3784D-01 8.8696D-02 Trust test= 1.02D+00 RLast= 2.96D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 0 0 -1 -1 1 0 -1 -1 0 0 0 -1 -1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00146 0.00220 0.00248 0.02183 0.02403 Eigenvalues --- 0.03549 0.03657 0.04241 0.04301 0.05096 Eigenvalues --- 0.05154 0.05346 0.05400 0.09124 0.09165 Eigenvalues --- 0.12707 0.12747 0.15444 0.15932 0.15987 Eigenvalues --- 0.16012 0.16172 0.16262 0.21508 0.21982 Eigenvalues --- 0.22450 0.23264 0.28115 0.28479 0.30326 Eigenvalues --- 0.36955 0.37090 0.37194 0.37209 0.37223 Eigenvalues --- 0.37229 0.37230 0.37231 0.37253 0.37974 Eigenvalues --- 0.71735 0.74529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-4.03637765D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00709 -0.01045 0.00268 0.00068 Iteration 1 RMS(Cart)= 0.00094672 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03494 -0.00001 0.00000 -0.00003 -0.00003 2.03491 R2 2.48625 -0.00002 -0.00005 0.00002 -0.00003 2.48622 R3 2.85020 0.00001 -0.00001 0.00006 0.00005 2.85025 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02825 -0.00002 0.00000 -0.00004 -0.00004 2.02821 R6 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R7 2.05411 -0.00002 0.00000 -0.00005 -0.00005 2.05406 R8 2.93095 -0.00008 -0.00001 -0.00025 -0.00025 2.93069 R9 2.05400 0.00001 0.00000 0.00004 0.00004 2.05404 R10 2.05023 0.00000 0.00000 0.00001 0.00001 2.05024 R11 2.85021 0.00000 -0.00001 0.00004 0.00002 2.85024 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48614 0.00007 0.00000 0.00010 0.00010 2.48624 R14 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.08913 0.00002 0.00000 0.00009 0.00009 2.08923 A2 2.01265 0.00001 0.00000 0.00004 0.00004 2.01269 A3 2.18140 -0.00003 0.00000 -0.00013 -0.00014 2.18127 A4 2.12695 -0.00001 0.00000 -0.00004 -0.00005 2.12691 A5 2.12643 0.00000 -0.00001 0.00004 0.00004 2.12647 A6 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 A7 1.91957 0.00002 0.00000 0.00003 0.00003 1.91960 A8 1.90743 0.00001 0.00000 0.00009 0.00009 1.90752 A9 1.95575 -0.00005 0.00000 -0.00025 -0.00024 1.95551 A10 1.87558 -0.00001 0.00000 -0.00003 -0.00003 1.87555 A11 1.91195 0.00001 0.00000 0.00001 0.00002 1.91197 A12 1.89160 0.00002 0.00000 0.00015 0.00015 1.89175 A13 1.89154 0.00002 0.00000 0.00021 0.00021 1.89175 A14 1.91193 0.00000 0.00001 0.00003 0.00004 1.91197 A15 1.95541 0.00000 0.00000 0.00005 0.00005 1.95546 A16 1.87566 0.00000 0.00000 -0.00008 -0.00008 1.87559 A17 1.90768 -0.00001 -0.00001 -0.00012 -0.00013 1.90755 A18 1.91968 -0.00001 0.00000 -0.00010 -0.00010 1.91958 A19 2.01272 -0.00001 -0.00001 -0.00004 -0.00005 2.01267 A20 2.18135 -0.00002 0.00000 -0.00007 -0.00007 2.18128 A21 2.08912 0.00003 0.00001 0.00011 0.00012 2.08923 A22 2.12655 -0.00001 0.00000 -0.00006 -0.00006 2.12648 A23 2.12688 0.00001 0.00000 0.00002 0.00002 2.12690 A24 2.02975 0.00000 0.00000 0.00005 0.00004 2.02980 D1 -3.13667 0.00000 0.00002 0.00007 0.00009 -3.13658 D2 0.00183 0.00000 -0.00005 0.00014 0.00009 0.00192 D3 0.00619 -0.00001 -0.00006 -0.00040 -0.00046 0.00573 D4 -3.13849 -0.00001 -0.00014 -0.00033 -0.00047 -3.13896 D5 3.10920 -0.00001 -0.00011 0.00116 0.00105 3.11025 D6 -1.11892 0.00000 -0.00011 0.00120 0.00109 -1.11784 D7 0.97808 0.00000 -0.00012 0.00129 0.00118 0.97925 D8 -0.03361 0.00000 -0.00003 0.00161 0.00159 -0.03203 D9 2.02145 0.00001 -0.00003 0.00165 0.00162 2.02307 D10 -2.16474 0.00001 -0.00004 0.00175 0.00171 -2.16303 D11 -3.05648 -0.00001 -0.00001 -0.00047 -0.00047 -3.05695 D12 -1.01491 0.00000 0.00000 -0.00042 -0.00042 -1.01533 D13 1.12045 0.00000 0.00000 -0.00049 -0.00048 1.11996 D14 1.09124 0.00000 -0.00001 -0.00034 -0.00035 1.09089 D15 3.13281 0.00001 -0.00001 -0.00029 -0.00030 3.13251 D16 -1.01501 0.00000 0.00000 -0.00036 -0.00037 -1.01538 D17 -0.95028 -0.00001 -0.00001 -0.00040 -0.00041 -0.95070 D18 1.09129 0.00000 -0.00001 -0.00036 -0.00036 1.09093 D19 -3.05654 0.00000 0.00000 -0.00043 -0.00043 -3.05696 D20 0.98022 0.00000 -0.00002 -0.00045 -0.00047 0.97975 D21 -2.16225 0.00001 -0.00005 -0.00016 -0.00021 -2.16246 D22 -1.11665 -0.00001 -0.00002 -0.00066 -0.00068 -1.11733 D23 2.02406 -0.00001 -0.00004 -0.00038 -0.00042 2.02365 D24 3.11116 0.00000 -0.00001 -0.00044 -0.00045 3.11071 D25 -0.03131 0.00001 -0.00004 -0.00015 -0.00019 -0.03150 D26 -3.13902 0.00000 0.00001 0.00005 0.00006 -3.13896 D27 0.00576 -0.00001 -0.00001 -0.00017 -0.00018 0.00558 D28 0.00166 0.00001 -0.00001 0.00034 0.00033 0.00199 D29 -3.13675 0.00000 -0.00004 0.00013 0.00009 -3.13666 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003876 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-6.478876D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291865 0.659369 0.224120 2 1 0 -4.349198 0.759297 0.401940 3 6 0 -2.535576 0.053215 1.113810 4 1 0 -1.476354 -0.061768 0.973924 5 1 0 -2.942126 -0.351402 2.020972 6 6 0 -2.797252 1.249746 -1.072700 7 1 0 -1.721662 1.129471 -1.148487 8 1 0 -3.244900 0.713279 -1.905349 9 6 0 -3.162114 2.751233 -1.205244 10 1 0 -2.856440 3.092684 -2.190858 11 1 0 -4.238419 2.870521 -1.138661 12 6 0 -2.484118 3.593412 -0.153595 13 1 0 -1.410489 3.516146 -0.123451 14 6 0 -3.104806 4.385379 0.694051 15 1 0 -2.570566 4.965359 1.422165 16 1 0 -4.174725 4.485423 0.697591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315654 2.072326 0.000000 4 H 2.092445 3.042129 1.074589 0.000000 5 H 2.091089 2.415527 1.073285 1.824468 0.000000 6 C 1.508287 2.196279 2.506190 2.766497 3.486469 7 H 2.137892 3.073239 2.634155 2.446192 3.705130 8 H 2.130669 2.558354 3.170827 3.466795 4.079364 9 C 2.536890 2.821350 3.612459 3.937453 4.481429 10 H 3.455826 3.794156 4.501350 4.676648 5.441376 11 H 2.764476 2.615911 3.988798 4.548663 4.695151 12 C 3.066551 3.437929 3.760580 3.955658 4.527701 13 H 3.438248 4.063528 3.845585 3.742998 4.679998 14 C 3.760183 3.844778 4.389518 4.744186 4.921817 15 H 4.527376 4.679247 4.921938 5.164322 5.363261 16 H 3.955035 3.741907 4.743892 5.294762 5.163866 6 7 8 9 10 6 C 0.000000 7 H 1.084943 0.000000 8 H 1.086963 1.751088 0.000000 9 C 1.550857 2.169847 2.156445 0.000000 10 H 2.156432 2.495688 2.427752 1.086950 0.000000 11 H 2.169845 3.060297 2.495713 1.084940 1.751097 12 C 2.536845 2.764445 3.455806 1.508280 2.130678 13 H 2.821481 2.616055 3.794244 2.196260 2.558176 14 C 3.612229 3.988606 4.501203 2.506200 3.171032 15 H 4.481241 4.694990 5.441255 3.486482 4.079530 16 H 3.937127 4.548399 4.676424 2.766509 3.467093 11 12 13 14 15 11 H 0.000000 12 C 2.137873 0.000000 13 H 3.073219 1.076828 0.000000 14 C 2.634143 1.315663 2.072338 0.000000 15 H 3.705120 2.091108 2.415559 1.073284 0.000000 16 H 2.446178 2.092451 3.042138 1.074592 1.824464 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 -1.459869 0.109937 -0.468468 2 1 0 -1.333455 0.215066 -1.532670 3 6 0 -2.186545 0.985973 0.191417 4 1 0 -2.331914 0.916995 1.253891 5 1 0 -2.664751 1.810821 -0.301416 6 6 0 -0.760647 -1.074635 0.150246 7 1 0 -0.918594 -1.079367 1.223620 8 1 0 -1.188587 -1.991695 -0.246438 9 6 0 0.760794 -1.074666 -0.150378 10 1 0 1.188662 -1.991800 0.246175 11 1 0 0.918741 -1.079219 -1.223750 12 6 0 1.460030 0.109799 0.468510 13 1 0 1.333975 0.214499 1.532796 14 6 0 2.186256 0.986262 -0.191323 15 1 0 2.664500 1.811015 0.301631 16 1 0 2.331309 0.917662 -1.253867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7437322 2.1869124 1.7840274 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 218.7393338151 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_3-21G_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 -0.000005 0.000099 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667018 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000006875 0.000001325 0.000007559 2 1 0.000000020 0.000000094 -0.000003947 3 6 0.000004858 0.000003491 0.000004160 4 1 0.000000395 -0.000001711 -0.000001256 5 1 0.000000282 -0.000003783 -0.000001390 6 6 0.000002099 0.000012280 -0.000014285 7 1 0.000000017 -0.000003968 0.000003314 8 1 0.000000825 0.000002409 0.000001961 9 6 -0.000006513 -0.000021874 0.000003683 10 1 -0.000000240 0.000002935 -0.000003308 11 1 -0.000002058 0.000003549 -0.000000790 12 6 0.000007252 0.000008711 0.000017378 13 1 0.000000010 -0.000000498 -0.000001026 14 6 -0.000002035 -0.000000045 -0.000013116 15 1 0.000001222 -0.000000615 0.000000101 16 1 0.000000740 -0.000002300 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021874 RMS 0.000006090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009764 RMS 0.000003298 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 11 13 16 15 17 14 18 19 20 21 22 DE= -6.43D-08 DEPred=-6.48D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 3.91D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 0 0 -1 -1 1 0 -1 -1 0 0 0 -1 -1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00146 0.00198 0.00267 0.02360 0.02398 Eigenvalues --- 0.03537 0.03686 0.04256 0.04320 0.05063 Eigenvalues --- 0.05228 0.05333 0.05393 0.08852 0.09163 Eigenvalues --- 0.12703 0.12913 0.15412 0.15883 0.15951 Eigenvalues --- 0.16030 0.16069 0.16264 0.20558 0.21968 Eigenvalues --- 0.22587 0.23344 0.27151 0.28454 0.30647 Eigenvalues --- 0.36960 0.37037 0.37126 0.37208 0.37219 Eigenvalues --- 0.37227 0.37230 0.37237 0.37253 0.38019 Eigenvalues --- 0.71690 0.74857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.89113514D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00535 0.01675 -0.01503 -0.00590 -0.00117 Iteration 1 RMS(Cart)= 0.00036710 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 -0.00001 -0.00001 2.03490 R2 2.48622 0.00001 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 0.00000 0.00002 0.00003 2.85028 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R8 2.93069 -0.00001 -0.00002 -0.00004 -0.00006 2.93064 R9 2.05404 0.00000 0.00000 0.00001 0.00001 2.05405 R10 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R11 2.85024 0.00001 0.00000 0.00004 0.00004 2.85028 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48624 -0.00001 -0.00001 0.00000 -0.00001 2.48624 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.08923 0.00001 0.00000 0.00004 0.00004 2.08927 A2 2.01269 0.00000 0.00000 0.00000 0.00000 2.01269 A3 2.18127 0.00000 0.00000 -0.00003 -0.00004 2.18123 A4 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12689 A5 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.91960 0.00000 -0.00001 -0.00003 -0.00003 1.91956 A8 1.90752 0.00000 0.00000 -0.00001 -0.00001 1.90751 A9 1.95551 0.00000 -0.00001 0.00000 -0.00001 1.95550 A10 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.91197 0.00000 0.00000 0.00004 0.00004 1.91202 A12 1.89175 0.00000 0.00001 -0.00001 0.00000 1.89175 A13 1.89175 0.00000 0.00000 0.00000 0.00000 1.89175 A14 1.91197 0.00000 0.00000 0.00004 0.00005 1.91202 A15 1.95546 0.00001 0.00000 0.00004 0.00005 1.95551 A16 1.87559 0.00000 0.00000 -0.00003 -0.00003 1.87555 A17 1.90755 0.00000 0.00000 -0.00005 -0.00005 1.90750 A18 1.91958 0.00000 -0.00001 0.00000 -0.00001 1.91957 A19 2.01267 0.00000 0.00000 0.00001 0.00001 2.01268 A20 2.18128 -0.00001 -0.00001 -0.00004 -0.00005 2.18123 A21 2.08923 0.00001 0.00000 0.00003 0.00003 2.08927 A22 2.12648 0.00000 -0.00001 -0.00001 -0.00002 2.12647 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02980 0.00000 0.00001 0.00001 0.00002 2.02981 D1 -3.13658 0.00000 -0.00005 -0.00001 -0.00007 -3.13665 D2 0.00192 0.00000 -0.00005 0.00009 0.00003 0.00195 D3 0.00573 0.00000 0.00003 -0.00004 -0.00001 0.00572 D4 -3.13896 0.00000 0.00003 0.00006 0.00009 -3.13887 D5 3.11025 0.00000 -0.00005 0.00008 0.00003 3.11028 D6 -1.11784 0.00000 -0.00005 0.00006 0.00001 -1.11783 D7 0.97925 0.00000 -0.00005 0.00005 0.00000 0.97926 D8 -0.03203 0.00000 -0.00013 0.00010 -0.00003 -0.03206 D9 2.02307 0.00000 -0.00013 0.00008 -0.00005 2.02302 D10 -2.16303 0.00000 -0.00013 0.00007 -0.00006 -2.16308 D11 -3.05695 0.00000 -0.00011 0.00018 0.00007 -3.05688 D12 -1.01533 0.00000 -0.00010 0.00016 0.00006 -1.01527 D13 1.11996 0.00000 -0.00011 0.00022 0.00011 1.12007 D14 1.09089 0.00000 -0.00010 0.00019 0.00009 1.09097 D15 3.13251 0.00000 -0.00010 0.00017 0.00007 3.13259 D16 -1.01538 0.00000 -0.00010 0.00022 0.00012 -1.01526 D17 -0.95070 0.00000 -0.00010 0.00017 0.00006 -0.95064 D18 1.09093 0.00000 -0.00010 0.00015 0.00005 1.09098 D19 -3.05696 0.00000 -0.00011 0.00020 0.00009 -3.05687 D20 0.97975 0.00000 -0.00026 -0.00031 -0.00058 0.97918 D21 -2.16246 0.00000 -0.00020 -0.00050 -0.00071 -2.16317 D22 -1.11733 0.00000 -0.00027 -0.00031 -0.00057 -1.11790 D23 2.02365 0.00000 -0.00021 -0.00050 -0.00071 2.02294 D24 3.11071 0.00000 -0.00026 -0.00024 -0.00050 3.11021 D25 -0.03150 0.00000 -0.00020 -0.00043 -0.00063 -0.03213 D26 -3.13896 0.00000 -0.00005 0.00016 0.00011 -3.13886 D27 0.00558 0.00000 0.00001 0.00016 0.00017 0.00575 D28 0.00199 0.00000 0.00001 -0.00004 -0.00003 0.00196 D29 -3.13666 0.00000 0.00007 -0.00004 0.00003 -3.13663 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-5.223098D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0733 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5509 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7039 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3186 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9775 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8628 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8375 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2995 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9848 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2927 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.0424 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4612 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.548 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3895 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3893 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.548 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0398 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4632 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2947 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9839 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3175 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9782 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7043 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8386 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2989 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.7128 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.1099 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.3282 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.8491 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 178.2043 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -64.0475 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 56.1072 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -1.835 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 115.9131 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -123.9322 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -175.1505 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -58.1741 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 64.1692 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.5032 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.4797 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.177 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -54.471 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.5055 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1512 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.1356 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.8997 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -64.0183 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 115.9463 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 178.2304 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -1.805 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.8493 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.3195 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1139 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.7174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291865 0.659369 0.224120 2 1 0 -4.349198 0.759297 0.401940 3 6 0 -2.535576 0.053215 1.113810 4 1 0 -1.476354 -0.061768 0.973924 5 1 0 -2.942126 -0.351402 2.020972 6 6 0 -2.797252 1.249746 -1.072700 7 1 0 -1.721662 1.129471 -1.148487 8 1 0 -3.244900 0.713279 -1.905349 9 6 0 -3.162114 2.751233 -1.205244 10 1 0 -2.856440 3.092684 -2.190858 11 1 0 -4.238419 2.870521 -1.138661 12 6 0 -2.484118 3.593412 -0.153595 13 1 0 -1.410489 3.516146 -0.123451 14 6 0 -3.104806 4.385379 0.694051 15 1 0 -2.570566 4.965359 1.422165 16 1 0 -4.174725 4.485423 0.697591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315654 2.072326 0.000000 4 H 2.092445 3.042129 1.074589 0.000000 5 H 2.091089 2.415527 1.073285 1.824468 0.000000 6 C 1.508287 2.196279 2.506190 2.766497 3.486469 7 H 2.137892 3.073239 2.634155 2.446192 3.705130 8 H 2.130669 2.558354 3.170827 3.466795 4.079364 9 C 2.536890 2.821350 3.612459 3.937453 4.481429 10 H 3.455826 3.794156 4.501350 4.676648 5.441376 11 H 2.764476 2.615911 3.988798 4.548663 4.695151 12 C 3.066551 3.437929 3.760580 3.955658 4.527701 13 H 3.438248 4.063528 3.845585 3.742998 4.679998 14 C 3.760183 3.844778 4.389518 4.744186 4.921817 15 H 4.527376 4.679247 4.921938 5.164322 5.363261 16 H 3.955035 3.741907 4.743892 5.294762 5.163866 6 7 8 9 10 6 C 0.000000 7 H 1.084943 0.000000 8 H 1.086963 1.751088 0.000000 9 C 1.550857 2.169847 2.156445 0.000000 10 H 2.156432 2.495688 2.427752 1.086950 0.000000 11 H 2.169845 3.060297 2.495713 1.084940 1.751097 12 C 2.536845 2.764445 3.455806 1.508280 2.130678 13 H 2.821481 2.616055 3.794244 2.196260 2.558176 14 C 3.612229 3.988606 4.501203 2.506200 3.171032 15 H 4.481241 4.694990 5.441255 3.486482 4.079530 16 H 3.937127 4.548399 4.676424 2.766509 3.467093 11 12 13 14 15 11 H 0.000000 12 C 2.137873 0.000000 13 H 3.073219 1.076828 0.000000 14 C 2.634143 1.315663 2.072338 0.000000 15 H 3.705120 2.091108 2.415559 1.073284 0.000000 16 H 2.446178 2.092451 3.042138 1.074592 1.824464 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 -1.459869 0.109937 -0.468468 2 1 0 -1.333455 0.215066 -1.532670 3 6 0 -2.186545 0.985973 0.191417 4 1 0 -2.331914 0.916995 1.253891 5 1 0 -2.664751 1.810821 -0.301416 6 6 0 -0.760647 -1.074635 0.150246 7 1 0 -0.918594 -1.079367 1.223620 8 1 0 -1.188587 -1.991695 -0.246438 9 6 0 0.760794 -1.074666 -0.150378 10 1 0 1.188662 -1.991800 0.246175 11 1 0 0.918741 -1.079219 -1.223750 12 6 0 1.460030 0.109799 0.468510 13 1 0 1.333975 0.214499 1.532796 14 6 0 2.186256 0.986262 -0.191323 15 1 0 2.664500 1.811015 0.301631 16 1 0 2.331309 0.917662 -1.253867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7437322 2.1869124 1.7840274 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04818 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52381 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28445 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35711 0.36482 0.37661 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44017 0.50064 0.52805 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84679 0.90492 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94781 1.01701 1.02384 1.05186 Alpha virt. eigenvalues -- 1.08799 1.09196 1.12178 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23005 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37257 1.40327 1.40427 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48704 1.62136 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72964 1.76962 1.97843 2.18689 2.25563 Alpha virt. eigenvalues -- 2.49053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266728 0.398153 0.549013 -0.055067 -0.051148 0.267077 2 H 0.398153 0.461030 -0.040208 0.002328 -0.002165 -0.041264 3 C 0.549013 -0.040208 5.187650 0.399977 0.396375 -0.078343 4 H -0.055067 0.002328 0.399977 0.472001 -0.021818 -0.001964 5 H -0.051148 -0.002165 0.396375 -0.021818 0.467189 0.002631 6 C 0.267077 -0.041264 -0.078343 -0.001964 0.002631 5.458638 7 H -0.050526 0.002267 0.001954 0.002358 0.000056 0.391218 8 H -0.048817 -0.000154 0.000533 0.000080 -0.000064 0.387698 9 C -0.090291 -0.000404 0.000847 0.000001 -0.000071 0.248431 10 H 0.003922 -0.000024 -0.000049 0.000000 0.000001 -0.045023 11 H -0.001257 0.001946 0.000080 0.000004 0.000001 -0.041201 12 C 0.001759 0.000186 0.000695 0.000027 0.000006 -0.090310 13 H 0.000186 0.000019 0.000059 0.000028 0.000001 -0.000403 14 C 0.000697 0.000060 -0.000064 0.000000 0.000004 0.000845 15 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 16 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.050526 -0.048817 -0.090291 0.003922 -0.001257 0.001759 2 H 0.002267 -0.000154 -0.000404 -0.000024 0.001946 0.000186 3 C 0.001954 0.000533 0.000847 -0.000049 0.000080 0.000695 4 H 0.002358 0.000080 0.000001 0.000000 0.000004 0.000027 5 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 6 C 0.391218 0.387698 0.248431 -0.045023 -0.041201 -0.090310 7 H 0.501010 -0.023224 -0.041200 -0.001294 0.002908 -0.001257 8 H -0.023224 0.503816 -0.045021 -0.001408 -0.001294 0.003923 9 C -0.041200 -0.045021 5.458623 0.387704 0.391220 0.267080 10 H -0.001294 -0.001408 0.387704 0.503803 -0.023222 -0.048812 11 H 0.002908 -0.001294 0.391220 -0.023222 0.501009 -0.050529 12 C -0.001257 0.003923 0.267080 -0.048812 -0.050529 5.266748 13 H 0.001945 -0.000024 -0.041265 -0.000156 0.002268 0.398152 14 C 0.000081 -0.000049 -0.078342 0.000536 0.001954 0.549011 15 H 0.000001 0.000001 0.002630 -0.000064 0.000056 -0.051145 16 H 0.000004 0.000000 -0.001964 0.000080 0.002358 -0.055067 13 14 15 16 1 C 0.000186 0.000697 0.000006 0.000027 2 H 0.000019 0.000060 0.000001 0.000028 3 C 0.000059 -0.000064 0.000004 0.000000 4 H 0.000028 0.000000 0.000000 0.000000 5 H 0.000001 0.000004 0.000000 0.000000 6 C -0.000403 0.000845 -0.000071 0.000001 7 H 0.001945 0.000081 0.000001 0.000004 8 H -0.000024 -0.000049 0.000001 0.000000 9 C -0.041265 -0.078342 0.002630 -0.001964 10 H -0.000156 0.000536 -0.000064 0.000080 11 H 0.002268 0.001954 0.000056 0.002358 12 C 0.398152 0.549011 -0.051145 -0.055067 13 H 0.461032 -0.040207 -0.002165 0.002328 14 C -0.040207 5.187644 0.396373 0.399976 15 H -0.002165 0.396373 0.467186 -0.021818 16 H 0.002328 0.399976 -0.021818 0.472005 Mulliken charges: 1 1 C -0.190461 2 H 0.218202 3 C -0.418525 4 H 0.202044 5 H 0.209003 6 C -0.457960 7 H 0.213698 8 H 0.224006 9 C -0.457978 10 H 0.224005 11 H 0.213698 12 C -0.190465 13 H 0.218203 14 C -0.418517 15 H 0.209005 16 H 0.202042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027741 3 C -0.007478 6 C -0.020256 9 C -0.020274 12 C 0.027738 14 C -0.007470 Electronic spatial extent (au): = 735.7798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7360 YY= -38.3896 ZZ= -36.3676 XY= 0.0000 XZ= -0.6182 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9049 YY= 0.4414 ZZ= 2.4635 XY= 0.0000 XZ= -0.6182 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0030 YYY= -1.2369 ZZZ= 0.0005 XYY= 0.0012 XXY= 8.2152 XXZ= 0.0041 XZZ= 0.0010 YZZ= 0.8676 YYZ= -0.0009 XYZ= 0.3082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.0905 YYYY= -250.3329 ZZZZ= -92.9476 XXXY= -0.0039 XXXZ= -8.4371 YYYX= 0.0015 YYYZ= -0.0013 ZZZX= -3.2469 ZZZY= -0.0033 XXYY= -136.6545 XXZZ= -121.0083 YYZZ= -59.6765 XXYZ= -0.0003 YYXZ= 3.8701 ZZXY= 0.0010 N-N= 2.187393338151D+02 E-N=-9.757297300645D+02 KE= 2.312792923419D+02 1\1\GINC-DYN1209-119\FOpt\RHF\3-21G\C6H10\PAH111\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\Hexadiene gauche\\0,1\C,-3.2918652537,0.65 93693338,0.2241199607\H,-4.3491982623,0.7592970097,0.40193984\C,-2.535 5763125,0.0532146764,1.1138096382\H,-1.4763538701,-0.0617675857,0.9739 236593\H,-2.9421259008,-0.351401816,2.0209716421\C,-2.7972515085,1.249 7457328,-1.0727004619\H,-1.7216621132,1.1294710074,-1.1484873224\H,-3. 2448999934,0.7132794008,-1.9053493295\C,-3.1621142612,2.7512332283,-1. 2052437648\H,-2.8564396513,3.0926836837,-2.1908576747\H,-4.2384194193, 2.8705207082,-1.138661095\C,-2.4841178284,3.59341247,-0.1535954663\H,- 1.410489016,3.5161455611,-0.1234505481\C,-3.1048058712,4.3853793683,0. 694051126\H,-2.5705659182,4.9653590243,1.4221647913\H,-4.1747245098,4. 4854228971,0.697591205\\Version=EM64M-G09RevD.01\State=1-A\HF=-231.691 667\RMSD=3.661e-09\RMSF=6.090e-06\Dipole=-0.0115688,-0.0158642,-0.1483 496\Quadrupole=1.8544194,-2.1584865,0.304067,-0.296167,-0.088073,0.289 6857\PG=C01 [X(C6H10)]\\@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 2 minutes 3.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:28:23 2013.