Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=H:\Computational Physical\react_gauche.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.80899 2.9671 1.06539 H -4.04293 3.02835 0.02307 H -4.26812 3.64192 1.7573 C -2.9312 2.03486 1.5092 H -2.69725 1.97362 2.55151 C -2.2704 1.06364 0.51337 H -1.35861 1.49029 0.15072 H -2.93373 0.88875 -0.30779 C -1.9672 -0.26994 1.22135 H -0.91497 -0.46101 1.18664 H -2.49009 -1.06254 0.72812 C -2.42587 -0.18777 2.68916 H -3.25496 0.4335 2.95662 C -1.77941 -0.90232 3.6421 H -0.95032 -1.52359 3.37464 H -2.09809 -0.84523 4.66194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -120.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 120.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 0.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 0.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -120.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 120.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 120.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 0.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -120.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -3.808993 2.967105 1.065390 2 1 0 -4.042933 3.028346 0.023075 3 1 0 -4.268119 3.641915 1.757296 4 6 0 -2.931196 2.034863 1.509198 5 1 0 -2.697255 1.973623 2.551514 6 6 0 -2.270401 1.063638 0.513371 7 1 0 -1.358613 1.490288 0.150724 8 1 0 -2.933728 0.888755 -0.307794 9 6 0 -1.967203 -0.269942 1.221351 10 1 0 -0.914973 -0.461011 1.186641 11 1 0 -2.490087 -1.062545 0.728123 12 6 0 -2.425866 -0.187771 2.689164 13 1 0 -3.254957 0.433498 2.956620 14 6 0 -1.779411 -0.902323 3.642095 15 1 0 -0.950319 -1.523591 3.374639 16 1 0 -2.098093 -0.845230 4.661939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096367 3.959267 2.148263 2.790944 8 H 2.640315 2.432625 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.487988 4.828420 5.329469 3.224684 3.311623 11 H 4.253391 4.432134 5.133472 3.224684 3.547673 12 C 3.808270 4.479547 4.350720 2.566667 2.182709 13 H 3.209808 3.994976 3.571948 2.182709 1.687343 14 C 5.072581 5.802672 5.513278 3.808270 3.209808 15 H 5.802671 6.443398 6.348704 4.479546 3.994974 16 H 5.513279 6.348705 5.768920 4.350721 3.571949 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 2.253333 2.851417 1.070000 0.000000 11 H 2.148263 2.851417 2.253333 1.070000 1.747303 12 C 2.514809 3.224684 3.224684 1.540000 2.148263 13 H 2.708485 3.547673 3.311623 2.272510 3.067328 14 C 3.727598 4.253391 4.487988 2.509019 2.640315 15 H 4.077159 4.432133 4.828420 2.691159 2.432624 16 H 4.569911 5.133473 5.329469 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534224 -0.700701 0.102365 2 1 0 3.190665 0.071202 0.446096 3 1 0 2.884260 -1.709507 0.033918 4 6 0 1.259478 -0.400653 -0.246291 5 1 0 0.603038 -1.172556 -0.590023 6 6 0 0.755687 1.051273 -0.147775 7 1 0 0.938057 1.555676 -1.073636 8 1 0 1.273391 1.555675 0.641187 9 6 0 -0.755687 1.051273 0.147775 10 1 0 -1.273391 1.555675 -0.641187 11 1 0 -0.938057 1.555675 1.073636 12 6 0 -1.259478 -0.400653 0.246291 13 1 0 -0.603038 -1.172556 0.590023 14 6 0 -2.534224 -0.700701 -0.102366 15 1 0 -3.190664 0.071202 -0.446099 16 1 0 -2.884261 -1.709506 -0.033915 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5365009 1.9782849 1.6324969 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 218.7052739149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722893. 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) = -231.657142696 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17463 -11.17457 -11.16550 -11.16511 -11.15831 Alpha occ. eigenvalues -- -11.15830 -1.10032 -1.03464 -0.97402 -0.85521 Alpha occ. eigenvalues -- -0.80195 -0.72770 -0.64654 -0.64313 -0.60705 Alpha occ. eigenvalues -- -0.59499 -0.53071 -0.53014 -0.52136 -0.47675 Alpha occ. eigenvalues -- -0.45661 -0.35702 -0.34511 Alpha virt. eigenvalues -- 0.17156 0.18527 0.27337 0.29592 0.30468 Alpha virt. eigenvalues -- 0.31120 0.33290 0.35342 0.35783 0.38357 Alpha virt. eigenvalues -- 0.42145 0.43095 0.45210 0.46716 0.56718 Alpha virt. eigenvalues -- 0.56867 0.58441 0.90837 0.91092 0.93653 Alpha virt. eigenvalues -- 0.96602 1.00691 1.01611 1.02406 1.04873 Alpha virt. eigenvalues -- 1.07917 1.10143 1.10640 1.14001 1.15129 Alpha virt. eigenvalues -- 1.18574 1.21488 1.30830 1.31859 1.35308 Alpha virt. eigenvalues -- 1.35881 1.36515 1.39078 1.42334 1.42876 Alpha virt. eigenvalues -- 1.44398 1.51771 1.54400 1.65469 1.69993 Alpha virt. eigenvalues -- 1.77986 1.78765 2.05654 2.06121 2.16729 Alpha virt. eigenvalues -- 2.72070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214663 0.401383 0.394366 0.537320 -0.037370 -0.086078 2 H 0.401383 0.464412 -0.018934 -0.055203 0.001911 -0.001411 3 H 0.394366 -0.018934 0.466103 -0.051622 -0.001119 0.002648 4 C 0.537320 -0.055203 -0.051622 5.345824 0.404439 0.281212 5 H -0.037370 0.001911 -0.001119 0.404439 0.442318 -0.032079 6 C -0.086078 -0.001411 0.002648 0.281212 -0.032079 5.469017 7 H -0.001456 0.000220 -0.000058 -0.046189 0.000729 0.388393 8 H -0.000437 0.001613 0.000059 -0.046038 0.001660 0.394786 9 C 0.004052 0.000015 -0.000081 -0.074582 -0.003489 0.200001 10 H -0.000057 -0.000001 0.000001 0.002931 0.000049 -0.041862 11 H -0.000086 -0.000002 0.000001 0.003286 0.000173 -0.044863 12 C -0.000116 -0.000029 0.000010 -0.050745 -0.009415 -0.074582 13 H 0.000866 -0.000034 0.000087 -0.009415 -0.010844 -0.003489 14 C -0.000002 0.000000 0.000000 -0.000116 0.000866 0.004052 15 H 0.000000 0.000000 0.000000 -0.000029 -0.000034 0.000015 16 H 0.000000 0.000000 0.000000 0.000010 0.000087 -0.000081 7 8 9 10 11 12 1 C -0.001456 -0.000437 0.004052 -0.000057 -0.000086 -0.000116 2 H 0.000220 0.001613 0.000015 -0.000001 -0.000002 -0.000029 3 H -0.000058 0.000059 -0.000081 0.000001 0.000001 0.000010 4 C -0.046189 -0.046038 -0.074582 0.002931 0.003286 -0.050745 5 H 0.000729 0.001660 -0.003489 0.000049 0.000173 -0.009415 6 C 0.388393 0.394786 0.200001 -0.041862 -0.044863 -0.074582 7 H 0.485564 -0.020950 -0.044863 -0.004286 0.001938 0.003286 8 H -0.020950 0.481153 -0.041862 0.001865 -0.004286 0.002931 9 C -0.044863 -0.041862 5.469017 0.394786 0.388393 0.281212 10 H -0.004286 0.001865 0.394786 0.481153 -0.020950 -0.046038 11 H 0.001938 -0.004286 0.388393 -0.020950 0.485564 -0.046189 12 C 0.003286 0.002931 0.281212 -0.046038 -0.046189 5.345824 13 H 0.000173 0.000049 -0.032079 0.001660 0.000729 0.404439 14 C -0.000086 -0.000057 -0.086077 -0.000437 -0.001456 0.537320 15 H -0.000002 -0.000001 -0.001411 0.001613 0.000220 -0.055203 16 H 0.000001 0.000001 0.002648 0.000059 -0.000058 -0.051622 13 14 15 16 1 C 0.000866 -0.000002 0.000000 0.000000 2 H -0.000034 0.000000 0.000000 0.000000 3 H 0.000087 0.000000 0.000000 0.000000 4 C -0.009415 -0.000116 -0.000029 0.000010 5 H -0.010844 0.000866 -0.000034 0.000087 6 C -0.003489 0.004052 0.000015 -0.000081 7 H 0.000173 -0.000086 -0.000002 0.000001 8 H 0.000049 -0.000057 -0.000001 0.000001 9 C -0.032079 -0.086077 -0.001411 0.002648 10 H 0.001660 -0.000437 0.001613 0.000059 11 H 0.000729 -0.001456 0.000220 -0.000058 12 C 0.404439 0.537320 -0.055203 -0.051622 13 H 0.442318 -0.037370 0.001911 -0.001119 14 C -0.037370 5.214663 0.401383 0.394366 15 H 0.001911 0.401383 0.464412 -0.018934 16 H -0.001119 0.394366 -0.018934 0.466103 Mulliken charges: 1 1 C -0.427049 2 H 0.206057 3 H 0.208539 4 C -0.241082 5 H 0.242116 6 C -0.455680 7 H 0.237584 8 H 0.229515 9 C -0.455680 10 H 0.229515 11 H 0.237584 12 C -0.241082 13 H 0.242116 14 C -0.427049 15 H 0.206057 16 H 0.208540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012452 4 C 0.001034 6 C 0.011418 9 C 0.011418 12 C 0.001034 14 C -0.012452 Electronic spatial extent (au): = 767.0341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3848 Z= 0.0000 Tot= 0.3848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2854 YY= -36.2606 ZZ= -41.6600 XY= 0.0000 XZ= 1.8365 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2167 YY= 2.8081 ZZ= -2.5913 XY= 0.0000 XZ= 1.8365 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.0369 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.5376 XXZ= 0.0000 XZZ= 0.0000 YZZ= 4.0427 YYZ= 0.0000 XYZ= 1.2872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.1325 YYYY= -218.3614 ZZZZ= -66.8072 XXXY= 0.0001 XXXZ= 24.5446 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6042 ZZZY= 0.0000 XXYY= -153.2986 XXZZ= -154.1454 YYZZ= -47.3813 XXYZ= 0.0000 YYXZ= -0.0901 ZZXY= 0.0000 N-N= 2.187052739149D+02 E-N=-9.755624104738D+02 KE= 2.312369634565D+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 0.033143066 -0.034968595 0.023976265 2 1 -0.005051526 0.002867409 -0.001039893 3 1 -0.002690283 0.004499391 -0.002696001 4 6 -0.030527371 0.049798961 -0.046626826 5 1 0.006793117 0.011880064 -0.008617642 6 6 -0.006646726 0.007316929 0.024815780 7 1 0.007076123 0.005848160 -0.004795315 8 1 -0.004337131 0.003665293 -0.007801487 9 6 -0.013608173 0.011742841 0.019760197 10 1 0.007126061 -0.006289637 0.001663782 11 1 -0.003471776 -0.009239802 -0.003136899 12 6 0.038025403 -0.056854509 0.030125598 13 1 -0.002459741 -0.015957904 -0.000919216 14 6 -0.029195069 0.031253582 -0.032664788 15 1 0.003428191 -0.001340067 0.004612216 16 1 0.002395835 -0.004222116 0.003344231 ------------------------------------------------------------------- Cartesian Forces: Max 0.056854509 RMS 0.020131941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.096334647 RMS 0.022616672 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.06912317D-01 EMin= 2.36824128D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.26608787 RMS(Int)= 0.01215476 Iteration 2 RMS(Cart)= 0.02042748 RMS(Int)= 0.00082334 Iteration 3 RMS(Cart)= 0.00027747 RMS(Int)= 0.00081920 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00081920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00228 0.00000 0.00273 0.00273 2.02473 R2 2.02201 0.00225 0.00000 0.00269 0.00269 2.02469 R3 2.56096 -0.04207 0.00000 -0.03729 -0.03729 2.52367 R4 2.02201 -0.00759 0.00000 -0.00907 -0.00907 2.01294 R5 2.91018 -0.00186 0.00000 -0.00272 -0.00272 2.90746 R6 2.02201 0.00999 0.00000 0.01194 0.01194 2.03394 R7 2.02201 0.00808 0.00000 0.00965 0.00965 2.03166 R8 2.91018 0.05500 0.00000 0.08034 0.08034 2.99052 R9 2.02201 0.00808 0.00000 0.00965 0.00965 2.03166 R10 2.02201 0.00999 0.00000 0.01194 0.01194 2.03394 R11 2.91018 -0.00186 0.00000 -0.00272 -0.00272 2.90746 R12 2.02201 -0.00759 0.00000 -0.00907 -0.00907 2.01294 R13 2.56096 -0.04207 0.00000 -0.03729 -0.03729 2.52367 R14 2.02201 0.00228 0.00000 0.00273 0.00273 2.02473 R15 2.02201 0.00225 0.00000 0.00269 0.00269 2.02469 A1 2.09440 -0.00704 0.00000 -0.01510 -0.01510 2.07930 A2 2.09440 0.00334 0.00000 0.00717 0.00717 2.10156 A3 2.09440 0.00370 0.00000 0.00793 0.00793 2.10232 A4 2.09440 -0.00779 0.00000 -0.01494 -0.01501 2.07938 A5 2.09440 0.00905 0.00000 0.01586 0.01578 2.11018 A6 2.09440 -0.00126 0.00000 -0.00091 -0.00099 2.09341 A7 1.91063 -0.03550 0.00000 -0.06613 -0.06719 1.84344 A8 1.91063 -0.02495 0.00000 -0.03654 -0.03763 1.87300 A9 1.91063 0.09633 0.00000 0.17550 0.17563 2.08626 A10 1.91063 0.01090 0.00000 -0.00294 -0.00587 1.90476 A11 1.91063 -0.01988 0.00000 -0.02768 -0.02674 1.88389 A12 1.91063 -0.02691 0.00000 -0.04221 -0.04295 1.86769 A13 1.91063 -0.02691 0.00000 -0.04221 -0.04295 1.86769 A14 1.91063 -0.01988 0.00000 -0.02768 -0.02674 1.88389 A15 1.91063 0.09633 0.00000 0.17550 0.17563 2.08626 A16 1.91063 0.01090 0.00000 -0.00294 -0.00587 1.90476 A17 1.91063 -0.02495 0.00000 -0.03654 -0.03763 1.87300 A18 1.91063 -0.03550 0.00000 -0.06613 -0.06719 1.84344 A19 2.09440 -0.00126 0.00000 -0.00091 -0.00099 2.09341 A20 2.09440 0.00905 0.00000 0.01586 0.01578 2.11018 A21 2.09440 -0.00779 0.00000 -0.01494 -0.01501 2.07938 A22 2.09440 0.00334 0.00000 0.00717 0.00717 2.10156 A23 2.09440 0.00370 0.00000 0.00793 0.00793 2.10232 A24 2.09440 -0.00704 0.00000 -0.01510 -0.01510 2.07930 D1 3.14159 -0.00076 0.00000 -0.00450 -0.00445 3.13714 D2 0.00000 0.00393 0.00000 0.01809 0.01803 0.01803 D3 0.00000 -0.00127 0.00000 -0.00666 -0.00661 -0.00661 D4 3.14159 0.00343 0.00000 0.01593 0.01587 -3.12572 D5 1.57080 -0.00945 0.00000 -0.01777 -0.01601 1.55478 D6 -0.52360 0.01422 0.00000 0.04870 0.04788 -0.47572 D7 -2.61799 0.00347 0.00000 0.01530 0.01426 -2.60373 D8 -1.57080 -0.00475 0.00000 0.00482 0.00665 -1.56415 D9 2.61799 0.01892 0.00000 0.07129 0.07054 2.68853 D10 0.52360 0.00816 0.00000 0.03789 0.03692 0.56052 D11 -2.09440 -0.00186 0.00000 0.00416 0.00399 -2.09040 D12 2.09440 0.01344 0.00000 0.05056 0.05033 2.14473 D13 0.00000 0.01009 0.00000 0.04103 0.04023 0.04023 D14 0.00000 0.00148 0.00000 0.01369 0.01409 0.01409 D15 -2.09440 0.01678 0.00000 0.06009 0.06043 -2.03396 D16 2.09440 0.01344 0.00000 0.05056 0.05033 2.14473 D17 2.09440 -0.01382 0.00000 -0.03271 -0.03224 2.06215 D18 0.00000 0.00148 0.00000 0.01369 0.01409 0.01409 D19 -2.09440 -0.00186 0.00000 0.00416 0.00399 -2.09040 D20 0.52360 0.00816 0.00000 0.03789 0.03692 0.56052 D21 -2.61799 0.00347 0.00000 0.01530 0.01426 -2.60373 D22 2.61799 0.01892 0.00000 0.07129 0.07054 2.68853 D23 -0.52360 0.01422 0.00000 0.04870 0.04788 -0.47572 D24 -1.57080 -0.00475 0.00000 0.00482 0.00665 -1.56415 D25 1.57080 -0.00945 0.00000 -0.01777 -0.01601 1.55478 D26 0.00000 0.00393 0.00000 0.01809 0.01803 0.01803 D27 -3.14159 0.00343 0.00000 0.01593 0.01587 -3.12572 D28 -3.14159 -0.00076 0.00000 -0.00450 -0.00445 3.13715 D29 0.00000 -0.00127 0.00000 -0.00666 -0.00661 -0.00661 Item Value Threshold Converged? Maximum Force 0.096335 0.000450 NO RMS Force 0.022617 0.000300 NO Maximum Displacement 0.868933 0.001800 NO RMS Displacement 0.275185 0.001200 NO Predicted change in Energy=-5.010990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826089 3.141329 0.821786 2 1 0 -4.059953 3.035118 -0.218414 3 1 0 -4.265612 3.946263 1.375722 4 6 0 -2.999415 2.279935 1.420193 5 1 0 -2.777681 2.406955 2.454287 6 6 0 -2.346249 1.132709 0.629990 7 1 0 -1.427226 1.535474 0.240589 8 1 0 -3.001333 0.894385 -0.188499 9 6 0 -2.009501 -0.227838 1.364744 10 1 0 -0.947071 -0.372821 1.286769 11 1 0 -2.513291 -1.021333 0.840322 12 6 0 -2.388247 -0.404049 2.845513 13 1 0 -3.256037 0.076861 3.233220 14 6 0 -1.656776 -1.175858 3.653435 15 1 0 -0.782286 -1.672464 3.283787 16 1 0 -1.935378 -1.305050 4.679903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071443 0.000000 3 H 1.071422 1.847634 0.000000 4 C 1.335469 2.092862 2.093294 0.000000 5 H 2.074493 3.030205 2.397230 1.065200 0.000000 6 C 2.502252 2.697356 3.486568 1.538563 2.266693 7 H 2.944674 3.064452 3.893182 2.101777 2.735629 8 H 2.598010 2.388370 3.655018 2.123122 3.053229 9 C 3.866015 4.166248 4.744816 2.696652 2.952853 10 H 4.566640 4.854859 5.447487 3.356640 3.527235 11 H 4.364806 4.468543 5.294742 3.386877 3.798413 12 C 4.328113 4.900012 4.960847 3.099812 2.864692 13 H 3.940931 4.616421 4.409287 2.864692 2.502979 14 C 5.600201 6.204740 6.183051 4.328113 3.940931 15 H 6.204739 6.720852 6.880725 4.900011 4.616420 16 H 6.183052 6.880726 6.627510 4.960847 4.409288 6 7 8 9 10 6 C 0.000000 7 H 1.076316 0.000000 8 H 1.075108 1.752977 0.000000 9 C 1.582514 2.170723 2.157702 0.000000 10 H 2.157702 2.228594 2.828820 1.075108 0.000000 11 H 2.170723 2.841915 2.228594 1.076316 1.752977 12 C 2.696652 3.386877 3.356640 1.538563 2.123122 13 H 2.952853 3.798413 3.527235 2.266693 3.053229 14 C 3.866015 4.364806 4.566640 2.502252 2.598010 15 H 4.166247 4.468542 4.854859 2.697356 2.388369 16 H 4.744816 5.294743 5.447487 3.486568 3.655018 11 12 13 14 15 11 H 0.000000 12 C 2.101777 0.000000 13 H 2.735629 1.065200 0.000000 14 C 2.944674 1.335469 2.074493 0.000000 15 H 3.064453 2.092862 3.030205 1.071443 0.000000 16 H 3.893181 2.093294 2.397230 1.071422 1.847634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.797436 -0.551635 0.122137 2 1 0 3.313523 0.279248 0.559490 3 1 0 3.313752 -1.483033 0.004406 4 6 0 1.526431 -0.428159 -0.268733 5 1 0 1.034139 -1.266086 -0.704827 6 6 0 0.781538 0.910220 -0.123634 7 1 0 0.972891 1.448773 -1.035665 8 1 0 1.230000 1.438543 0.698324 9 6 0 -0.781538 0.910220 0.123634 10 1 0 -1.230000 1.438543 -0.698323 11 1 0 -0.972891 1.448773 1.035666 12 6 0 -1.526431 -0.428159 0.268732 13 1 0 -1.034139 -1.266086 0.704827 14 6 0 -2.797436 -0.551635 -0.122137 15 1 0 -3.313522 0.279247 -0.559492 16 1 0 -3.313753 -1.483032 -0.004404 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1846246 1.5942189 1.4133052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5008178882 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= 9.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.006349 0.000000 Ang= -0.73 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=4722347. 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) = -231.674616158 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0024 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 0.017215954 -0.018225483 0.016755710 2 1 -0.003811805 0.002830152 -0.001243679 3 1 -0.001257925 0.002789820 -0.003173067 4 6 -0.017583394 0.002433471 -0.021580240 5 1 0.005169013 -0.002091450 0.006150648 6 6 -0.005472482 0.002561515 0.018956092 7 1 0.005358849 -0.001549991 -0.005469980 8 1 -0.000180577 0.002349224 -0.006844418 9 6 -0.009270324 0.011311417 0.013489169 10 1 0.003947011 -0.005893392 -0.001444529 11 1 0.000245597 -0.003723722 -0.006863950 12 6 0.025792766 -0.010158370 0.003513541 13 1 -0.007071061 0.003881092 -0.001964910 14 6 -0.017961740 0.018927262 -0.015114421 15 1 0.002700700 -0.001784782 0.003688750 16 1 0.002179420 -0.003656763 0.001145285 ------------------------------------------------------------------- Cartesian Forces: Max 0.025792766 RMS 0.009814616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021178312 RMS 0.006553737 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= -1.75D-02 DEPred=-5.01D-02 R= 3.49D-01 Trust test= 3.49D-01 RLast= 3.49D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00250 0.01206 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03356 Eigenvalues --- 0.03366 0.05211 0.05462 0.10229 0.10280 Eigenvalues --- 0.13410 0.13471 0.15873 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21749 0.22001 Eigenvalues --- 0.22187 0.27780 0.28306 0.28519 0.36884 Eigenvalues --- 0.37048 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51642 Eigenvalues --- 0.53930 0.66532 RFO step: Lambda=-5.37241572D-03 EMin= 2.36804354D-03 Quartic linear search produced a step of -0.24778. Iteration 1 RMS(Cart)= 0.08406926 RMS(Int)= 0.00288906 Iteration 2 RMS(Cart)= 0.00360242 RMS(Int)= 0.00016941 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00016934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02473 0.00176 -0.00068 0.00487 0.00420 2.02893 R2 2.02469 0.00097 -0.00067 0.00328 0.00262 2.02731 R3 2.52367 -0.02118 0.00924 -0.04913 -0.03989 2.48378 R4 2.01294 0.00680 0.00225 0.00902 0.01127 2.02421 R5 2.90746 -0.01062 0.00067 -0.02880 -0.02813 2.87934 R6 2.03394 0.00597 -0.00296 0.01788 0.01493 2.04887 R7 2.03166 0.00480 -0.00239 0.01440 0.01201 2.04367 R8 2.99052 -0.00918 -0.01991 0.01385 -0.00606 2.98446 R9 2.03166 0.00480 -0.00239 0.01440 0.01201 2.04367 R10 2.03394 0.00597 -0.00296 0.01788 0.01493 2.04887 R11 2.90746 -0.01062 0.00067 -0.02880 -0.02813 2.87934 R12 2.01294 0.00680 0.00225 0.00902 0.01127 2.02421 R13 2.52367 -0.02118 0.00924 -0.04913 -0.03989 2.48378 R14 2.02473 0.00176 -0.00068 0.00487 0.00420 2.02893 R15 2.02469 0.00097 -0.00067 0.00328 0.00262 2.02731 A1 2.07930 -0.00576 0.00374 -0.03176 -0.02803 2.05127 A2 2.10156 0.00328 -0.00178 0.01758 0.01579 2.11736 A3 2.10232 0.00248 -0.00196 0.01419 0.01222 2.11454 A4 2.07938 0.00023 0.00372 0.00056 0.00425 2.08363 A5 2.11018 0.00883 -0.00391 0.03639 0.03246 2.14263 A6 2.09341 -0.00907 0.00024 -0.03672 -0.03650 2.05691 A7 1.84344 0.00845 0.01665 0.00598 0.02273 1.86617 A8 1.87300 0.00461 0.00932 -0.00740 0.00228 1.87528 A9 2.08626 -0.01855 -0.04352 0.00949 -0.03404 2.05222 A10 1.90476 -0.00455 0.00145 -0.00306 -0.00095 1.90381 A11 1.88389 0.00265 0.00663 -0.01310 -0.00661 1.87728 A12 1.86769 0.00760 0.01064 0.00710 0.01794 1.88563 A13 1.86769 0.00760 0.01064 0.00710 0.01794 1.88563 A14 1.88389 0.00265 0.00663 -0.01310 -0.00661 1.87728 A15 2.08626 -0.01855 -0.04352 0.00949 -0.03404 2.05222 A16 1.90476 -0.00455 0.00145 -0.00306 -0.00095 1.90381 A17 1.87300 0.00461 0.00932 -0.00740 0.00228 1.87528 A18 1.84344 0.00845 0.01665 0.00598 0.02273 1.86617 A19 2.09341 -0.00907 0.00024 -0.03672 -0.03650 2.05691 A20 2.11018 0.00883 -0.00391 0.03639 0.03246 2.14263 A21 2.07938 0.00023 0.00372 0.00056 0.00425 2.08363 A22 2.10156 0.00328 -0.00178 0.01758 0.01579 2.11736 A23 2.10232 0.00248 -0.00196 0.01419 0.01222 2.11454 A24 2.07930 -0.00576 0.00374 -0.03176 -0.02803 2.05127 D1 3.13714 0.00056 0.00110 0.02226 0.02347 -3.12257 D2 0.01803 0.00121 -0.00447 0.01079 0.00621 0.02424 D3 -0.00661 0.00089 0.00164 0.03138 0.03312 0.02651 D4 -3.12572 0.00155 -0.00393 0.01991 0.01587 -3.10985 D5 1.55478 0.00166 0.00397 -0.02276 -0.01916 1.53562 D6 -0.47572 0.00062 -0.01186 -0.01871 -0.03045 -0.50618 D7 -2.60373 -0.00030 -0.00353 -0.02879 -0.03230 -2.63603 D8 -1.56415 0.00220 -0.00165 -0.03480 -0.03667 -1.60082 D9 2.68853 0.00116 -0.01748 -0.03075 -0.04797 2.64056 D10 0.56052 0.00024 -0.00915 -0.04084 -0.04981 0.51071 D11 -2.09040 0.00012 -0.00099 -0.07884 -0.07987 -2.17027 D12 2.14473 0.00011 -0.01247 -0.07227 -0.08472 2.06001 D13 0.04023 -0.00038 -0.00997 -0.07596 -0.08598 -0.04575 D14 0.01409 0.00061 -0.00349 -0.07514 -0.07861 -0.06452 D15 -2.03396 0.00059 -0.01497 -0.06857 -0.08346 -2.11742 D16 2.14473 0.00011 -0.01247 -0.07227 -0.08472 2.06001 D17 2.06215 0.00062 0.00799 -0.08172 -0.07376 1.98839 D18 0.01409 0.00061 -0.00349 -0.07514 -0.07861 -0.06452 D19 -2.09040 0.00012 -0.00099 -0.07884 -0.07987 -2.17027 D20 0.56052 0.00024 -0.00915 -0.04084 -0.04981 0.51071 D21 -2.60373 -0.00030 -0.00353 -0.02879 -0.03230 -2.63603 D22 2.68853 0.00116 -0.01748 -0.03075 -0.04797 2.64056 D23 -0.47572 0.00062 -0.01186 -0.01871 -0.03045 -0.50618 D24 -1.56415 0.00220 -0.00165 -0.03480 -0.03667 -1.60082 D25 1.55478 0.00166 0.00397 -0.02276 -0.01916 1.53562 D26 0.01803 0.00121 -0.00447 0.01079 0.00621 0.02424 D27 -3.12572 0.00155 -0.00393 0.01991 0.01587 -3.10985 D28 3.13715 0.00056 0.00110 0.02225 0.02347 -3.12257 D29 -0.00661 0.00089 0.00164 0.03138 0.03312 0.02652 Item Value Threshold Converged? Maximum Force 0.021178 0.000450 NO RMS Force 0.006554 0.000300 NO Maximum Displacement 0.318691 0.001800 NO RMS Displacement 0.085388 0.001200 NO Predicted change in Energy=-1.490339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.824406 3.100314 0.873769 2 1 0 -4.041098 3.088454 -0.177733 3 1 0 -4.278167 3.872072 1.464873 4 6 0 -3.026447 2.208245 1.416926 5 1 0 -2.845494 2.238312 2.472266 6 6 0 -2.331005 1.121715 0.606116 7 1 0 -1.394076 1.540122 0.255941 8 1 0 -2.959568 0.900328 -0.245622 9 6 0 -2.001523 -0.238696 1.337511 10 1 0 -0.940718 -0.424042 1.237998 11 1 0 -2.547929 -1.024579 0.828247 12 6 0 -2.347062 -0.345677 2.817632 13 1 0 -3.172974 0.231153 3.181677 14 6 0 -1.680492 -1.114112 3.649939 15 1 0 -0.837066 -1.691997 3.322166 16 1 0 -1.964120 -1.191996 4.681638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073663 0.000000 3 H 1.072806 1.835324 0.000000 4 C 1.314361 2.084999 2.082647 0.000000 5 H 2.063131 3.028978 2.395113 1.071164 0.000000 6 C 2.493339 2.721562 3.477552 1.523680 2.234726 7 H 2.953373 3.097117 3.900960 2.111613 2.739741 8 H 2.615516 2.441764 3.673658 2.116409 3.031523 9 C 3.832355 4.186378 4.700823 2.654109 2.852283 10 H 4.568304 4.894311 5.444872 3.363215 3.498530 11 H 4.318126 4.489832 5.232228 3.320644 3.665761 12 C 4.223269 4.861607 4.832031 2.990996 2.654187 13 H 3.739370 4.494824 4.174345 2.654187 2.153878 14 C 5.483144 6.155087 6.031953 4.223269 3.739369 15 H 6.155087 6.735564 6.800704 4.861607 4.494823 16 H 6.031953 6.800704 6.430177 4.832031 4.174345 6 7 8 9 10 6 C 0.000000 7 H 1.084216 0.000000 8 H 1.081463 1.763992 0.000000 9 C 1.579308 2.168635 2.172910 0.000000 10 H 2.172910 2.242300 2.833873 1.081463 0.000000 11 H 2.168635 2.869949 2.242300 1.084216 1.763992 12 C 2.654109 3.320644 3.363215 1.523680 2.116409 13 H 2.852284 3.665761 3.498530 2.234726 3.031523 14 C 3.832355 4.318126 4.568304 2.493339 2.615516 15 H 4.186378 4.489832 4.894311 2.721562 2.441764 16 H 4.700823 5.232228 5.444872 3.477552 3.673658 11 12 13 14 15 11 H 0.000000 12 C 2.111613 0.000000 13 H 2.739740 1.071164 0.000000 14 C 2.953373 1.314361 2.063131 0.000000 15 H 3.097117 2.084999 3.028978 1.073663 0.000000 16 H 3.900959 2.082647 2.395113 1.072806 1.835324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.739555 -0.584537 0.105153 2 1 0 3.333689 0.228327 0.477993 3 1 0 3.215085 -1.540922 0.004600 4 6 0 1.478595 -0.414128 -0.224216 5 1 0 0.909711 -1.250631 -0.576388 6 6 0 0.778117 0.936013 -0.134490 7 1 0 0.946986 1.442516 -1.078132 8 1 0 1.254925 1.496625 0.657930 9 6 0 -0.778117 0.936012 0.134490 10 1 0 -1.254925 1.496625 -0.657930 11 1 0 -0.946986 1.442516 1.078132 12 6 0 -1.478595 -0.414128 0.224216 13 1 0 -0.909711 -1.250631 0.576388 14 6 0 -2.739555 -0.584537 -0.105153 15 1 0 -3.333688 0.228327 -0.477994 16 1 0 -3.215085 -1.540922 -0.004599 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9716939 1.6664723 1.4559572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5226113865 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= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001844 0.000000 Ang= -0.21 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=4722555. 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) = -231.677725355 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.000426268 0.000667229 0.001640850 2 1 -0.001819541 0.001684251 -0.000421455 3 1 -0.001040284 0.001072043 -0.001674297 4 6 -0.000802667 -0.007739639 -0.001354924 5 1 0.004112132 0.001612792 0.001003068 6 6 -0.000393973 -0.000115019 0.009866111 7 1 -0.000301093 -0.001004323 -0.003182479 8 1 0.003499805 0.001388574 -0.003551030 9 6 -0.006144695 0.006267841 0.004523844 10 1 -0.000525078 -0.004187759 -0.002995586 11 1 0.002574267 -0.001134707 -0.001820206 12 6 0.003615126 0.005093193 -0.004834525 13 1 -0.003997121 -0.001721069 -0.001256241 14 6 -0.000960388 0.000637596 0.001410826 15 1 0.001083306 -0.000991512 0.002041661 16 1 0.001526471 -0.001529491 0.000604383 ------------------------------------------------------------------- Cartesian Forces: Max 0.009866111 RMS 0.003116494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004841562 RMS 0.002073951 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 1 2 3 DE= -3.11D-03 DEPred=-1.49D-03 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3523D-01 Trust test= 2.09D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00250 0.01232 0.01250 Eigenvalues --- 0.02681 0.02682 0.02682 0.02743 0.03537 Eigenvalues --- 0.03551 0.05252 0.05502 0.09924 0.09924 Eigenvalues --- 0.13228 0.13555 0.15070 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21037 0.22000 Eigenvalues --- 0.22149 0.27527 0.28519 0.28551 0.36208 Eigenvalues --- 0.37154 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37442 0.40119 Eigenvalues --- 0.53930 0.71885 RFO step: Lambda=-5.90700140D-03 EMin= 2.20438745D-03 Quartic linear search produced a step of -0.01469. Iteration 1 RMS(Cart)= 0.16925195 RMS(Int)= 0.01248905 Iteration 2 RMS(Cart)= 0.01608600 RMS(Int)= 0.00031080 Iteration 3 RMS(Cart)= 0.00018077 RMS(Int)= 0.00026623 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02893 0.00076 -0.00006 0.00213 0.00207 2.03100 R2 2.02731 0.00029 -0.00004 0.00065 0.00061 2.02792 R3 2.48378 0.00451 0.00059 0.01089 0.01148 2.49526 R4 2.02421 0.00173 -0.00017 0.00731 0.00715 2.03135 R5 2.87934 -0.00237 0.00041 -0.01085 -0.01044 2.86890 R6 2.04887 0.00038 -0.00022 0.00062 0.00040 2.04927 R7 2.04367 0.00048 -0.00018 0.00098 0.00081 2.04447 R8 2.98446 -0.00376 0.00009 -0.02663 -0.02654 2.95792 R9 2.04367 0.00048 -0.00018 0.00098 0.00081 2.04447 R10 2.04887 0.00038 -0.00022 0.00062 0.00040 2.04927 R11 2.87934 -0.00237 0.00041 -0.01085 -0.01044 2.86890 R12 2.02421 0.00173 -0.00017 0.00731 0.00715 2.03135 R13 2.48378 0.00451 0.00059 0.01089 0.01148 2.49526 R14 2.02893 0.00076 -0.00006 0.00213 0.00207 2.03100 R15 2.02731 0.00029 -0.00004 0.00065 0.00061 2.02792 A1 2.05127 -0.00311 0.00041 -0.02025 -0.01985 2.03142 A2 2.11736 0.00171 -0.00023 0.01135 0.01112 2.12847 A3 2.11454 0.00140 -0.00018 0.00894 0.00875 2.12329 A4 2.08363 -0.00059 -0.00006 0.00164 0.00083 2.08446 A5 2.14263 0.00345 -0.00048 0.01682 0.01561 2.15825 A6 2.05691 -0.00287 0.00054 -0.01878 -0.01897 2.03794 A7 1.86617 0.00157 -0.00033 0.02213 0.02186 1.88803 A8 1.87528 0.00288 -0.00003 0.03067 0.03079 1.90607 A9 2.05222 -0.00484 0.00050 -0.04578 -0.04497 2.00725 A10 1.90381 -0.00303 0.00001 -0.03911 -0.03928 1.86452 A11 1.87728 0.00208 0.00010 0.01364 0.01395 1.89123 A12 1.88563 0.00120 -0.00026 0.01584 0.01591 1.90154 A13 1.88563 0.00120 -0.00026 0.01584 0.01591 1.90154 A14 1.87728 0.00208 0.00010 0.01364 0.01395 1.89123 A15 2.05222 -0.00484 0.00050 -0.04578 -0.04497 2.00725 A16 1.90381 -0.00303 0.00001 -0.03911 -0.03928 1.86452 A17 1.87528 0.00288 -0.00003 0.03067 0.03079 1.90607 A18 1.86617 0.00157 -0.00033 0.02213 0.02186 1.88803 A19 2.05691 -0.00287 0.00054 -0.01878 -0.01897 2.03794 A20 2.14263 0.00345 -0.00048 0.01682 0.01561 2.15825 A21 2.08363 -0.00059 -0.00006 0.00164 0.00083 2.08446 A22 2.11736 0.00171 -0.00023 0.01135 0.01112 2.12847 A23 2.11454 0.00140 -0.00018 0.00894 0.00875 2.12329 A24 2.05127 -0.00311 0.00041 -0.02025 -0.01985 2.03142 D1 -3.12257 -0.00034 -0.00034 -0.02649 -0.02705 3.13356 D2 0.02424 0.00096 -0.00009 0.04666 0.04679 0.07103 D3 0.02651 -0.00056 -0.00049 -0.03282 -0.03353 -0.00701 D4 -3.10985 0.00074 -0.00023 0.04033 0.04031 -3.06954 D5 1.53562 0.00014 0.00028 0.14329 0.14389 1.67951 D6 -0.50618 0.00143 0.00045 0.16211 0.16253 -0.34365 D7 -2.63603 0.00088 0.00047 0.14810 0.14878 -2.48724 D8 -1.60082 0.00142 0.00054 0.21533 0.21586 -1.38496 D9 2.64056 0.00271 0.00070 0.23415 0.23450 2.87507 D10 0.51071 0.00216 0.00073 0.22014 0.22075 0.73147 D11 -2.17027 -0.00032 0.00117 0.04351 0.04469 -2.12558 D12 2.06001 0.00150 0.00124 0.07389 0.07512 2.13513 D13 -0.04575 0.00106 0.00126 0.06493 0.06619 0.02044 D14 -0.06452 0.00012 0.00115 0.05247 0.05363 -0.01089 D15 -2.11742 0.00195 0.00123 0.08285 0.08405 -2.03337 D16 2.06001 0.00150 0.00124 0.07389 0.07512 2.13513 D17 1.98839 -0.00171 0.00108 0.02208 0.02320 2.01158 D18 -0.06452 0.00012 0.00115 0.05247 0.05363 -0.01089 D19 -2.17027 -0.00032 0.00117 0.04351 0.04469 -2.12558 D20 0.51071 0.00216 0.00073 0.22014 0.22075 0.73147 D21 -2.63603 0.00088 0.00047 0.14810 0.14878 -2.48724 D22 2.64056 0.00271 0.00070 0.23415 0.23450 2.87507 D23 -0.50618 0.00143 0.00045 0.16211 0.16253 -0.34365 D24 -1.60082 0.00142 0.00054 0.21533 0.21586 -1.38496 D25 1.53562 0.00014 0.00028 0.14329 0.14389 1.67951 D26 0.02424 0.00096 -0.00009 0.04666 0.04679 0.07103 D27 -3.10985 0.00074 -0.00023 0.04033 0.04031 -3.06954 D28 -3.12257 -0.00034 -0.00034 -0.02649 -0.02705 3.13356 D29 0.02652 -0.00056 -0.00049 -0.03283 -0.03353 -0.00701 Item Value Threshold Converged? Maximum Force 0.004842 0.000450 NO RMS Force 0.002074 0.000300 NO Maximum Displacement 0.597952 0.001800 NO RMS Displacement 0.177539 0.001200 NO Predicted change in Energy=-4.425974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826238 3.018420 1.017085 2 1 0 -4.231490 2.969386 0.022867 3 1 0 -4.204079 3.799774 1.648217 4 6 0 -2.911956 2.165663 1.441873 5 1 0 -2.529071 2.256589 2.442192 6 6 0 -2.280445 1.101646 0.562184 7 1 0 -1.339773 1.488368 0.185927 8 1 0 -2.914118 0.928329 -0.297411 9 6 0 -2.002704 -0.265092 1.272773 10 1 0 -0.946614 -0.489263 1.202737 11 1 0 -2.525817 -1.044730 0.730092 12 6 0 -2.431932 -0.330968 2.727495 13 1 0 -3.380784 0.110674 2.972724 14 6 0 -1.750046 -0.965043 3.663727 15 1 0 -0.801183 -1.427541 3.461597 16 1 0 -2.115896 -1.046594 4.669267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074757 0.000000 3 H 1.073129 1.825393 0.000000 4 C 1.320436 2.097789 2.093437 0.000000 5 H 2.072187 3.042934 2.411943 1.074945 0.000000 6 C 2.504083 2.754250 3.487081 1.518154 2.220392 7 H 3.035521 3.253003 3.960447 2.123179 2.663705 8 H 2.632174 2.450298 3.700631 2.134505 3.068870 9 C 3.764585 4.122087 4.637903 2.600751 2.829042 10 H 4.542085 4.913732 5.404200 3.311856 3.402958 11 H 4.275821 4.418440 5.208525 3.310945 3.718871 12 C 4.010983 4.630957 4.622594 2.848932 2.605050 13 H 3.532413 4.194949 4.005196 2.605050 2.368930 14 C 5.213757 5.907043 5.726084 4.010983 3.532413 15 H 5.907043 6.551705 6.495604 4.630957 4.194949 16 H 5.726084 6.495604 6.080669 4.622594 4.005196 6 7 8 9 10 6 C 0.000000 7 H 1.084428 0.000000 8 H 1.081889 1.739488 0.000000 9 C 1.565264 2.166871 2.172650 0.000000 10 H 2.172650 2.258208 2.851506 1.081889 0.000000 11 H 2.166871 2.849456 2.258208 1.084428 1.739488 12 C 2.600751 3.310945 3.311856 1.518154 2.134505 13 H 2.829042 3.718871 3.402958 2.220392 3.068870 14 C 3.764585 4.275821 4.542085 2.504083 2.632174 15 H 4.122087 4.418440 4.913732 2.754250 2.450298 16 H 4.637903 5.208525 5.404200 3.487081 3.700631 11 12 13 14 15 11 H 0.000000 12 C 2.123179 0.000000 13 H 2.663705 1.074945 0.000000 14 C 3.035521 1.320436 2.072187 0.000000 15 H 3.253003 2.097789 3.042934 1.074757 0.000000 16 H 3.960447 2.093437 2.411943 1.073129 1.825393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.603467 -0.679271 0.133323 2 1 0 3.205030 0.025787 0.677490 3 1 0 3.040049 -1.643830 -0.041689 4 6 0 1.392745 -0.377856 -0.298940 5 1 0 0.829187 -1.111910 -0.845816 6 6 0 0.766788 0.997910 -0.156682 7 1 0 0.926225 1.539478 -1.082570 8 1 0 1.284029 1.545780 0.619710 9 6 0 -0.766788 0.997910 0.156682 10 1 0 -1.284029 1.545780 -0.619710 11 1 0 -0.926225 1.539478 1.082570 12 6 0 -1.392745 -0.377856 0.298940 13 1 0 -0.829187 -1.111909 0.845817 14 6 0 -2.603467 -0.679271 -0.133323 15 1 0 -3.205030 0.025787 -0.677490 16 1 0 -3.040049 -1.643830 0.041689 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8261634 1.8193674 1.5547405 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 216.2663576590 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= 8.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000872 0.000000 Ang= 0.10 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=4722753. 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) = -231.681988897 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.001835139 -0.004475751 0.002867923 2 1 -0.000021131 -0.000012307 0.000116343 3 1 -0.000510390 -0.000055966 0.000165132 4 6 -0.000178639 0.006362565 -0.006986517 5 1 0.001281167 -0.000342550 -0.000814399 6 6 -0.002034781 0.000501794 0.003274528 7 1 0.000851723 0.000919028 0.000579043 8 1 -0.000795817 0.001673243 -0.000961951 9 6 -0.000852355 0.002214942 0.003079297 10 1 0.000720523 -0.001602391 0.001127652 11 1 -0.001234378 -0.000558951 0.000263082 12 6 0.002916101 -0.008938479 0.000962081 13 1 -0.000271822 -0.000607217 -0.001406896 14 6 -0.001913850 0.004549814 -0.002694712 15 1 -0.000057808 0.000086598 0.000057392 16 1 0.000266317 0.000285627 0.000372001 ------------------------------------------------------------------- Cartesian Forces: Max 0.008938479 RMS 0.002458455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004850410 RMS 0.001686728 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 2 3 4 DE= -4.26D-03 DEPred=-4.43D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 8.4853D-01 2.1172D+00 Trust test= 9.63D-01 RLast= 7.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00224 0.00237 0.01253 0.01694 Eigenvalues --- 0.02672 0.02681 0.02681 0.02800 0.03664 Eigenvalues --- 0.03691 0.05255 0.05584 0.09591 0.09737 Eigenvalues --- 0.12451 0.13028 0.13988 0.15970 0.16000 Eigenvalues --- 0.16000 0.16002 0.16309 0.19685 0.22001 Eigenvalues --- 0.22007 0.27333 0.27967 0.28519 0.36764 Eigenvalues --- 0.37107 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37356 0.45424 Eigenvalues --- 0.53930 0.73474 RFO step: Lambda=-3.04511261D-03 EMin= 2.14696621D-03 Quartic linear search produced a step of 0.38719. Iteration 1 RMS(Cart)= 0.18133331 RMS(Int)= 0.01636455 Iteration 2 RMS(Cart)= 0.03417558 RMS(Int)= 0.00042522 Iteration 3 RMS(Cart)= 0.00042350 RMS(Int)= 0.00031900 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00031900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03100 -0.00010 0.00080 -0.00041 0.00039 2.03139 R2 2.02792 0.00024 0.00024 0.00047 0.00071 2.02863 R3 2.49526 -0.00485 0.00444 -0.00694 -0.00250 2.49276 R4 2.03135 -0.00033 0.00277 0.00127 0.00404 2.03539 R5 2.86890 -0.00266 -0.00404 -0.01195 -0.01600 2.85290 R6 2.04927 0.00087 0.00016 0.00172 0.00187 2.05114 R7 2.04447 0.00096 0.00031 0.00218 0.00249 2.04697 R8 2.95792 0.00471 -0.01028 0.00444 -0.00584 2.95208 R9 2.04447 0.00096 0.00031 0.00218 0.00249 2.04697 R10 2.04927 0.00087 0.00016 0.00172 0.00187 2.05114 R11 2.86890 -0.00266 -0.00404 -0.01195 -0.01600 2.85290 R12 2.03135 -0.00033 0.00277 0.00127 0.00404 2.03539 R13 2.49526 -0.00485 0.00444 -0.00694 -0.00250 2.49276 R14 2.03100 -0.00010 0.00080 -0.00041 0.00039 2.03139 R15 2.02792 0.00024 0.00024 0.00047 0.00071 2.02863 A1 2.03142 -0.00013 -0.00768 -0.00003 -0.00776 2.02366 A2 2.12847 -0.00008 0.00430 -0.00075 0.00351 2.13198 A3 2.12329 0.00021 0.00339 0.00080 0.00414 2.12744 A4 2.08446 0.00017 0.00032 0.00894 0.00830 2.09276 A5 2.15825 0.00226 0.00605 0.01242 0.01750 2.17575 A6 2.03794 -0.00237 -0.00734 -0.01499 -0.02330 2.01465 A7 1.88803 -0.00252 0.00846 -0.00884 -0.00033 1.88770 A8 1.90607 -0.00152 0.01192 -0.00147 0.01068 1.91675 A9 2.00725 0.00401 -0.01741 -0.01381 -0.03103 1.97622 A10 1.86452 0.00049 -0.01521 0.00556 -0.00986 1.85466 A11 1.89123 -0.00011 0.00540 0.00673 0.01205 1.90328 A12 1.90154 -0.00055 0.00616 0.01305 0.01937 1.92090 A13 1.90154 -0.00055 0.00616 0.01305 0.01937 1.92090 A14 1.89123 -0.00011 0.00540 0.00673 0.01205 1.90328 A15 2.00725 0.00401 -0.01741 -0.01381 -0.03103 1.97622 A16 1.86452 0.00049 -0.01521 0.00556 -0.00986 1.85466 A17 1.90607 -0.00152 0.01192 -0.00147 0.01068 1.91675 A18 1.88803 -0.00252 0.00846 -0.00884 -0.00033 1.88770 A19 2.03794 -0.00237 -0.00734 -0.01499 -0.02330 2.01465 A20 2.15825 0.00226 0.00605 0.01242 0.01750 2.17575 A21 2.08446 0.00017 0.00032 0.00894 0.00830 2.09276 A22 2.12847 -0.00008 0.00430 -0.00075 0.00351 2.13198 A23 2.12329 0.00021 0.00339 0.00080 0.00414 2.12744 A24 2.03142 -0.00013 -0.00768 -0.00003 -0.00776 2.02366 D1 3.13356 0.00052 -0.01047 0.04835 0.03813 -3.11150 D2 0.07103 -0.00042 0.01812 -0.05011 -0.03225 0.03878 D3 -0.00701 0.00008 -0.01298 0.03338 0.02065 0.01364 D4 -3.06954 -0.00086 0.01561 -0.06508 -0.04973 -3.11927 D5 1.67951 0.00101 0.05571 0.19209 0.24762 1.92713 D6 -0.34365 0.00262 0.06293 0.19112 0.25380 -0.08984 D7 -2.48724 0.00166 0.05761 0.18497 0.24248 -2.24477 D8 -1.38496 0.00000 0.08358 0.09508 0.17883 -1.20613 D9 2.87507 0.00161 0.09080 0.09411 0.18502 3.06008 D10 0.73147 0.00065 0.08547 0.08797 0.17369 0.90516 D11 -2.12558 0.00088 0.01730 0.06301 0.08038 -2.04520 D12 2.13513 0.00065 0.02909 0.04578 0.07478 2.20991 D13 0.02044 0.00131 0.02563 0.06142 0.08700 0.10744 D14 -0.01089 0.00022 0.02076 0.04738 0.06816 0.05726 D15 -2.03337 0.00000 0.03254 0.03015 0.06255 -1.97082 D16 2.13513 0.00065 0.02909 0.04578 0.07478 2.20991 D17 2.01158 0.00045 0.00898 0.06460 0.07377 2.08535 D18 -0.01089 0.00022 0.02076 0.04738 0.06816 0.05726 D19 -2.12558 0.00088 0.01730 0.06301 0.08038 -2.04520 D20 0.73147 0.00065 0.08547 0.08797 0.17369 0.90516 D21 -2.48724 0.00166 0.05761 0.18497 0.24248 -2.24477 D22 2.87507 0.00161 0.09080 0.09411 0.18502 3.06008 D23 -0.34365 0.00262 0.06293 0.19112 0.25380 -0.08984 D24 -1.38496 0.00000 0.08358 0.09508 0.17883 -1.20613 D25 1.67951 0.00101 0.05571 0.19209 0.24762 1.92713 D26 0.07103 -0.00042 0.01811 -0.05011 -0.03225 0.03878 D27 -3.06954 -0.00086 0.01561 -0.06508 -0.04973 -3.11927 D28 3.13356 0.00052 -0.01047 0.04835 0.03813 -3.11150 D29 -0.00701 0.00008 -0.01298 0.03338 0.02065 0.01364 Item Value Threshold Converged? Maximum Force 0.004850 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.651681 0.001800 NO RMS Displacement 0.210276 0.001200 NO Predicted change in Energy=-3.037807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.805853 2.896573 1.197981 2 1 0 -4.386077 2.790917 0.299245 3 1 0 -4.141589 3.646990 1.888320 4 6 0 -2.755321 2.139146 1.448474 5 1 0 -2.216404 2.257282 2.373525 6 6 0 -2.213094 1.086264 0.512209 7 1 0 -1.258513 1.433245 0.129438 8 1 0 -2.866099 0.986702 -0.346285 9 6 0 -2.013044 -0.303357 1.197280 10 1 0 -0.964717 -0.575788 1.185773 11 1 0 -2.530555 -1.061614 0.618176 12 6 0 -2.538911 -0.351177 2.611614 13 1 0 -3.555793 -0.019554 2.738440 14 6 0 -1.848623 -0.769619 3.654911 15 1 0 -0.823416 -1.082686 3.574355 16 1 0 -2.274139 -0.803708 4.639892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074965 0.000000 3 H 1.073505 1.821481 0.000000 4 C 1.319113 2.098785 2.094946 0.000000 5 H 2.077726 3.048752 2.423438 1.077083 0.000000 6 C 2.506867 2.770028 3.488566 1.509690 2.199043 7 H 3.126028 3.413761 4.038126 2.116267 2.575368 8 H 2.629735 2.445861 3.701010 2.135781 3.071457 9 C 3.667931 4.001536 4.540207 2.565131 2.825204 10 H 4.486590 4.881223 5.330848 3.262842 3.317191 11 H 4.198786 4.287968 5.136112 3.314329 3.767626 12 C 3.761832 4.316460 4.367731 2.757071 2.639082 13 H 3.307467 3.812846 3.809122 2.639082 2.666665 14 C 4.827859 5.511496 5.280623 3.761832 3.307467 15 H 5.511496 6.198686 6.018540 4.316460 3.812846 16 H 5.280623 6.018540 5.555828 4.367731 3.809121 6 7 8 9 10 6 C 0.000000 7 H 1.085419 0.000000 8 H 1.083209 1.734948 0.000000 9 C 1.562174 2.173796 2.185074 0.000000 10 H 2.185074 2.288749 2.898936 1.083209 0.000000 11 H 2.173796 2.842758 2.288749 1.085419 1.734948 12 C 2.565130 3.314329 3.262842 1.509690 2.135781 13 H 2.825204 3.767626 3.317191 2.199043 3.071457 14 C 3.667931 4.198786 4.486590 2.506867 2.629735 15 H 4.001536 4.287968 4.881223 2.770028 2.445861 16 H 4.540207 5.136112 5.330848 3.488566 3.701010 11 12 13 14 15 11 H 0.000000 12 C 2.116267 0.000000 13 H 2.575368 1.077083 0.000000 14 C 3.126029 1.319113 2.077726 0.000000 15 H 3.413761 2.098785 3.048752 1.074965 0.000000 16 H 4.038126 2.094946 2.423438 1.073505 1.821481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407525 -0.788714 0.175728 2 1 0 2.969568 -0.211576 0.887464 3 1 0 2.777798 -1.776050 -0.025466 4 6 0 1.318239 -0.321482 -0.403245 5 1 0 0.767269 -0.941397 -1.090446 6 6 0 0.758178 1.063824 -0.187785 7 1 0 0.896468 1.630698 -1.103025 8 1 0 1.330114 1.576553 0.575982 9 6 0 -0.758178 1.063824 0.187785 10 1 0 -1.330114 1.576553 -0.575982 11 1 0 -0.896468 1.630698 1.103025 12 6 0 -1.318239 -0.321482 0.403245 13 1 0 -0.767270 -0.941397 1.090447 14 6 0 -2.407525 -0.788714 -0.175728 15 1 0 -2.969568 -0.211576 -0.887464 16 1 0 -2.777797 -1.776050 0.025466 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6735513 2.0468373 1.6986211 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 218.5907182754 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= 8.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000921 0.000000 Ang= 0.11 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=4722991. 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) = -231.684390513 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.001161357 -0.002786753 0.001523590 2 1 0.001103951 0.000018466 -0.000514926 3 1 0.000533967 -0.000019253 0.000328728 4 6 -0.002603923 0.005296414 -0.001233126 5 1 -0.000066022 0.001284607 -0.001954016 6 6 0.000005423 0.002910451 -0.002652478 7 1 0.001192282 -0.000723496 0.000779373 8 1 -0.001553796 0.000311641 0.000929465 9 6 0.000917229 -0.003778655 0.000621956 10 1 0.000396802 0.000777079 0.001616786 11 1 -0.001145354 0.000679341 -0.000882638 12 6 0.001155205 -0.003933206 0.004421359 13 1 0.000965293 -0.002130802 -0.000025041 14 6 -0.001033359 0.002666312 -0.001805280 15 1 -0.000444153 -0.000639322 -0.000937116 16 1 -0.000584903 0.000067177 -0.000216636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005296414 RMS 0.001786217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008250775 RMS 0.002116082 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= -2.40D-03 DEPred=-3.04D-03 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 7.93D-01 DXNew= 1.4270D+00 2.3792D+00 Trust test= 7.91D-01 RLast= 7.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00361 0.01263 0.01809 Eigenvalues --- 0.02681 0.02682 0.02758 0.02814 0.03827 Eigenvalues --- 0.03832 0.05249 0.05643 0.09364 0.09669 Eigenvalues --- 0.12866 0.13146 0.13948 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16144 0.19775 0.21937 Eigenvalues --- 0.22000 0.27385 0.28217 0.28519 0.36726 Eigenvalues --- 0.37125 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37369 0.44267 Eigenvalues --- 0.53930 0.68878 RFO step: Lambda=-1.36503527D-03 EMin= 2.08838468D-03 Quartic linear search produced a step of 0.16315. Iteration 1 RMS(Cart)= 0.08798013 RMS(Int)= 0.00327673 Iteration 2 RMS(Cart)= 0.00433935 RMS(Int)= 0.00006901 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00006880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03139 -0.00017 0.00006 -0.00147 -0.00141 2.02998 R2 2.02863 0.00003 0.00012 -0.00069 -0.00058 2.02805 R3 2.49276 -0.00408 -0.00041 -0.00025 -0.00066 2.49210 R4 2.03539 -0.00157 0.00066 -0.00395 -0.00329 2.03210 R5 2.85290 0.00145 -0.00261 0.00914 0.00653 2.85943 R6 2.05114 0.00054 0.00031 -0.00160 -0.00130 2.04985 R7 2.04697 0.00017 0.00041 -0.00220 -0.00180 2.04517 R8 2.95208 0.00685 -0.00095 0.01165 0.01070 2.96278 R9 2.04697 0.00017 0.00041 -0.00220 -0.00180 2.04517 R10 2.05114 0.00054 0.00031 -0.00160 -0.00130 2.04985 R11 2.85290 0.00145 -0.00261 0.00914 0.00653 2.85943 R12 2.03539 -0.00157 0.00066 -0.00395 -0.00329 2.03210 R13 2.49276 -0.00408 -0.00041 -0.00025 -0.00066 2.49210 R14 2.03139 -0.00017 0.00006 -0.00147 -0.00141 2.02998 R15 2.02863 0.00003 0.00012 -0.00069 -0.00058 2.02805 A1 2.02366 0.00096 -0.00127 0.01354 0.01211 2.03577 A2 2.13198 -0.00068 0.00057 -0.00795 -0.00755 2.12443 A3 2.12744 -0.00027 0.00068 -0.00510 -0.00459 2.12284 A4 2.09276 -0.00035 0.00135 0.00022 0.00145 2.09421 A5 2.17575 -0.00018 0.00286 -0.00840 -0.00566 2.17008 A6 2.01465 0.00052 -0.00380 0.00803 0.00410 2.01875 A7 1.88770 -0.00238 -0.00005 0.00260 0.00256 1.89026 A8 1.91675 -0.00299 0.00174 -0.01098 -0.00921 1.90754 A9 1.97622 0.00825 -0.00506 0.00940 0.00435 1.98057 A10 1.85466 0.00191 -0.00161 0.01577 0.01415 1.86881 A11 1.90328 -0.00278 0.00197 -0.01099 -0.00905 1.89423 A12 1.92090 -0.00240 0.00316 -0.00518 -0.00202 1.91888 A13 1.92090 -0.00240 0.00316 -0.00518 -0.00202 1.91888 A14 1.90328 -0.00278 0.00197 -0.01099 -0.00905 1.89423 A15 1.97622 0.00825 -0.00506 0.00940 0.00435 1.98057 A16 1.85466 0.00191 -0.00161 0.01577 0.01415 1.86881 A17 1.91675 -0.00299 0.00174 -0.01098 -0.00921 1.90754 A18 1.88770 -0.00238 -0.00005 0.00260 0.00256 1.89026 A19 2.01465 0.00052 -0.00380 0.00803 0.00410 2.01875 A20 2.17575 -0.00018 0.00286 -0.00840 -0.00566 2.17008 A21 2.09276 -0.00035 0.00135 0.00022 0.00145 2.09421 A22 2.13198 -0.00068 0.00057 -0.00795 -0.00755 2.12443 A23 2.12744 -0.00027 0.00068 -0.00510 -0.00459 2.12284 A24 2.02366 0.00096 -0.00127 0.01354 0.01211 2.03577 D1 -3.11150 -0.00094 0.00622 -0.04349 -0.03721 3.13448 D2 0.03878 -0.00059 -0.00526 -0.02169 -0.02700 0.01177 D3 0.01364 -0.00004 0.00337 -0.00548 -0.00205 0.01159 D4 -3.11927 0.00030 -0.00811 0.01633 0.00815 -3.11111 D5 1.92713 0.00010 0.04040 0.04948 0.08983 2.01696 D6 -0.08984 0.00075 0.04141 0.03515 0.07652 -0.01332 D7 -2.24477 0.00021 0.03956 0.04344 0.08297 -2.16180 D8 -1.20613 0.00044 0.02918 0.07044 0.09964 -1.10649 D9 3.06008 0.00108 0.03019 0.05611 0.08634 -3.13676 D10 0.90516 0.00055 0.02834 0.06440 0.09278 0.99794 D11 -2.04520 0.00017 0.01311 0.08566 0.09878 -1.94641 D12 2.20991 0.00082 0.01220 0.07592 0.08811 2.29801 D13 0.10744 0.00040 0.01419 0.07418 0.08838 0.19582 D14 0.05726 0.00059 0.01112 0.08739 0.09851 0.15578 D15 -1.97082 0.00124 0.01021 0.07765 0.08783 -1.88299 D16 2.20991 0.00082 0.01220 0.07592 0.08811 2.29801 D17 2.08535 -0.00006 0.01204 0.09713 0.10919 2.19454 D18 0.05726 0.00059 0.01112 0.08739 0.09851 0.15578 D19 -2.04520 0.00017 0.01311 0.08566 0.09878 -1.94641 D20 0.90516 0.00055 0.02834 0.06440 0.09278 0.99794 D21 -2.24477 0.00021 0.03956 0.04344 0.08297 -2.16180 D22 3.06008 0.00108 0.03019 0.05611 0.08634 -3.13676 D23 -0.08984 0.00075 0.04141 0.03515 0.07652 -0.01332 D24 -1.20613 0.00044 0.02918 0.07044 0.09964 -1.10649 D25 1.92713 0.00010 0.04040 0.04948 0.08983 2.01696 D26 0.03878 -0.00059 -0.00526 -0.02169 -0.02700 0.01177 D27 -3.11927 0.00030 -0.00811 0.01633 0.00815 -3.11111 D28 -3.11150 -0.00094 0.00622 -0.04349 -0.03721 3.13448 D29 0.01364 -0.00004 0.00337 -0.00548 -0.00205 0.01159 Item Value Threshold Converged? Maximum Force 0.008251 0.000450 NO RMS Force 0.002116 0.000300 NO Maximum Displacement 0.272887 0.001800 NO RMS Displacement 0.089065 0.001200 NO Predicted change in Energy=-8.429879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.791603 2.867018 1.262476 2 1 0 -4.429901 2.713665 0.412176 3 1 0 -4.081999 3.638921 1.949201 4 6 0 -2.695049 2.157093 1.443338 5 1 0 -2.072735 2.338444 2.301358 6 6 0 -2.208267 1.082201 0.496104 7 1 0 -1.260077 1.401406 0.076954 8 1 0 -2.904447 0.989119 -0.327275 9 6 0 -2.004764 -0.311626 1.184543 10 1 0 -0.950878 -0.555142 1.220702 11 1 0 -2.486220 -1.070022 0.576530 12 6 0 -2.582928 -0.384419 2.580977 13 1 0 -3.632251 -0.163960 2.662696 14 6 0 -1.892559 -0.712129 3.655748 15 1 0 -0.844883 -0.943995 3.605112 16 1 0 -2.353584 -0.776955 4.622707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.073199 1.827451 0.000000 4 C 1.318763 2.093509 2.091732 0.000000 5 H 2.076818 3.044015 2.419173 1.075342 0.000000 6 C 2.505963 2.757603 3.487001 1.513143 2.203510 7 H 3.156280 3.447054 4.058944 2.120664 2.546847 8 H 2.615503 2.418234 3.686519 2.131451 3.069549 9 C 3.647279 3.953507 4.528402 2.576439 2.876589 10 H 4.447768 4.841736 5.284391 3.232323 3.286217 11 H 4.204145 4.256900 5.157992 3.348020 3.842349 12 C 3.710954 4.208696 4.339771 2.786768 2.784325 13 H 3.342579 3.739225 3.895285 2.784325 2.970636 14 C 4.705785 5.356764 5.161161 3.710954 3.342579 15 H 5.356764 6.035368 5.850135 4.208696 3.739225 16 H 5.161161 5.850135 5.443805 4.339771 3.895285 6 7 8 9 10 6 C 0.000000 7 H 1.084732 0.000000 8 H 1.082258 1.742795 0.000000 9 C 1.567837 2.171587 2.187912 0.000000 10 H 2.187912 2.287322 2.932133 1.082258 0.000000 11 H 2.171587 2.803740 2.287322 1.084732 1.742795 12 C 2.576439 3.348020 3.232323 1.513143 2.131451 13 H 2.876589 3.842349 3.286217 2.203510 3.069549 14 C 3.647279 4.204145 4.447768 2.505963 2.615503 15 H 3.953507 4.256900 4.841736 2.757603 2.418234 16 H 4.528402 5.157992 5.284391 3.487001 3.686519 11 12 13 14 15 11 H 0.000000 12 C 2.120664 0.000000 13 H 2.546847 1.075342 0.000000 14 C 3.156280 1.318763 2.076818 0.000000 15 H 3.447054 2.093509 3.044015 1.074221 0.000000 16 H 4.058944 2.091732 2.419173 1.073199 1.827451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344394 -0.827125 0.199794 2 1 0 2.853134 -0.296166 0.982876 3 1 0 2.721538 -1.801710 -0.044548 4 6 0 1.320873 -0.300308 -0.443637 5 1 0 0.836117 -0.854135 -1.227631 6 6 0 0.763895 1.080914 -0.176048 7 1 0 0.913115 1.686264 -1.063701 8 1 0 1.326956 1.544856 0.623330 9 6 0 -0.763895 1.080914 0.176048 10 1 0 -1.326956 1.544856 -0.623330 11 1 0 -0.913115 1.686264 1.063701 12 6 0 -1.320873 -0.300308 0.443637 13 1 0 -0.836117 -0.854135 1.227631 14 6 0 -2.344394 -0.827125 -0.199794 15 1 0 -2.853133 -0.296166 -0.982876 16 1 0 -2.721538 -1.801710 0.044548 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3339536 2.1036349 1.7357508 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 218.6483355778 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= 8.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.004022 0.000000 Ang= 0.46 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=4723103. 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) = -231.685353145 A.U. after 12 cycles NFock= 12 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 0.004105168 -0.001233311 0.000452037 2 1 -0.000747255 -0.000067173 0.000189391 3 1 -0.000717350 -0.000210736 0.000105142 4 6 -0.001163050 0.002444708 -0.002457700 5 1 -0.000393101 -0.000156173 -0.000024591 6 6 -0.000827775 0.002245448 0.001354143 7 1 0.000530094 -0.000334791 -0.000777695 8 1 -0.000982662 -0.000104198 -0.000034524 9 6 -0.000932095 -0.000589422 0.002518877 10 1 0.000742308 0.000330368 0.000563480 11 1 0.000229823 -0.000380282 -0.000894685 12 6 0.001741252 -0.002988782 0.001185231 13 1 0.000336022 0.000209870 0.000150199 14 6 -0.002835719 0.000038774 -0.003245763 15 1 0.000420045 0.000375061 0.000530708 16 1 0.000494296 0.000420639 0.000385749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105168 RMS 0.001335918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003111552 RMS 0.000970211 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -9.63D-04 DEPred=-8.43D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 2.4000D+00 1.2779D+00 Trust test= 1.14D+00 RLast= 4.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00237 0.00468 0.01262 0.01872 Eigenvalues --- 0.02681 0.02682 0.02741 0.03333 0.03841 Eigenvalues --- 0.03918 0.05271 0.05753 0.09367 0.09604 Eigenvalues --- 0.12870 0.13568 0.14377 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16512 0.19899 0.21976 Eigenvalues --- 0.22000 0.27433 0.28519 0.28607 0.35315 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37245 0.37404 0.37848 Eigenvalues --- 0.53930 0.64610 RFO step: Lambda=-1.45079433D-03 EMin= 1.15266652D-03 Quartic linear search produced a step of 0.68378. Iteration 1 RMS(Cart)= 0.15385213 RMS(Int)= 0.02374945 Iteration 2 RMS(Cart)= 0.04302236 RMS(Int)= 0.00064161 Iteration 3 RMS(Cart)= 0.00124880 RMS(Int)= 0.00004896 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00004896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00030 -0.00096 0.00053 -0.00043 2.02955 R2 2.02805 0.00011 -0.00040 -0.00006 -0.00045 2.02760 R3 2.49210 -0.00311 -0.00045 -0.00041 -0.00086 2.49124 R4 2.03210 -0.00027 -0.00225 -0.00062 -0.00287 2.02923 R5 2.85943 -0.00088 0.00446 -0.00265 0.00181 2.86124 R6 2.04985 0.00067 -0.00089 0.00008 -0.00080 2.04904 R7 2.04517 0.00067 -0.00123 0.00049 -0.00074 2.04443 R8 2.96278 0.00285 0.00732 0.00505 0.01237 2.97515 R9 2.04517 0.00067 -0.00123 0.00049 -0.00074 2.04443 R10 2.04985 0.00067 -0.00089 0.00008 -0.00080 2.04904 R11 2.85943 -0.00088 0.00446 -0.00265 0.00181 2.86124 R12 2.03210 -0.00027 -0.00225 -0.00062 -0.00287 2.02923 R13 2.49210 -0.00311 -0.00045 -0.00041 -0.00086 2.49124 R14 2.02998 0.00030 -0.00096 0.00053 -0.00043 2.02955 R15 2.02805 0.00011 -0.00040 -0.00006 -0.00045 2.02760 A1 2.03577 -0.00064 0.00828 -0.00177 0.00636 2.04213 A2 2.12443 0.00031 -0.00516 0.00077 -0.00454 2.11989 A3 2.12284 0.00034 -0.00314 0.00161 -0.00168 2.12117 A4 2.09421 -0.00039 0.00099 -0.00009 0.00083 2.09505 A5 2.17008 0.00051 -0.00387 0.00102 -0.00292 2.16716 A6 2.01875 -0.00012 0.00280 -0.00051 0.00223 2.02097 A7 1.89026 -0.00090 0.00175 0.00425 0.00600 1.89626 A8 1.90754 -0.00070 -0.00630 0.00485 -0.00145 1.90609 A9 1.98057 0.00295 0.00298 -0.00363 -0.00065 1.97992 A10 1.86881 0.00046 0.00968 -0.00042 0.00925 1.87806 A11 1.89423 -0.00091 -0.00619 -0.00389 -0.01008 1.88415 A12 1.91888 -0.00103 -0.00138 -0.00100 -0.00238 1.91650 A13 1.91888 -0.00103 -0.00138 -0.00100 -0.00238 1.91650 A14 1.89423 -0.00091 -0.00619 -0.00389 -0.01008 1.88415 A15 1.98057 0.00295 0.00298 -0.00363 -0.00065 1.97992 A16 1.86881 0.00046 0.00968 -0.00042 0.00925 1.87806 A17 1.90754 -0.00070 -0.00630 0.00485 -0.00145 1.90609 A18 1.89026 -0.00090 0.00175 0.00425 0.00600 1.89626 A19 2.01875 -0.00012 0.00280 -0.00051 0.00223 2.02097 A20 2.17008 0.00051 -0.00387 0.00102 -0.00292 2.16716 A21 2.09421 -0.00039 0.00099 -0.00009 0.00083 2.09505 A22 2.12443 0.00031 -0.00516 0.00077 -0.00454 2.11989 A23 2.12284 0.00034 -0.00314 0.00161 -0.00168 2.12117 A24 2.03577 -0.00064 0.00828 -0.00177 0.00636 2.04213 D1 3.13448 0.00063 -0.02544 0.02755 0.00210 3.13658 D2 0.01177 0.00030 -0.01847 -0.00044 -0.01890 -0.00713 D3 0.01159 -0.00033 -0.00140 -0.01280 -0.01421 -0.00262 D4 -3.11111 -0.00066 0.00557 -0.04079 -0.03521 3.13686 D5 2.01696 0.00008 0.06142 0.03338 0.09481 2.11177 D6 -0.01332 0.00041 0.05232 0.02890 0.08122 0.06790 D7 -2.16180 0.00020 0.05673 0.02911 0.08584 -2.07596 D8 -1.10649 -0.00023 0.06813 0.00649 0.07463 -1.03186 D9 -3.13676 0.00010 0.05904 0.00200 0.06104 -3.07573 D10 0.99794 -0.00012 0.06344 0.00221 0.06565 1.06359 D11 -1.94641 0.00034 0.06755 0.19338 0.26093 -1.68549 D12 2.29801 0.00089 0.06024 0.19669 0.25693 2.55494 D13 0.19582 0.00076 0.06043 0.19637 0.25680 0.45263 D14 0.15578 0.00047 0.06736 0.19369 0.26106 0.41683 D15 -1.88299 0.00102 0.06006 0.19700 0.25706 -1.62592 D16 2.29801 0.00089 0.06025 0.19669 0.25693 2.55494 D17 2.19454 -0.00008 0.07466 0.19039 0.26505 2.45958 D18 0.15578 0.00047 0.06736 0.19369 0.26106 0.41683 D19 -1.94641 0.00034 0.06755 0.19338 0.26093 -1.68549 D20 0.99794 -0.00012 0.06344 0.00221 0.06565 1.06359 D21 -2.16180 0.00020 0.05673 0.02911 0.08584 -2.07596 D22 -3.13676 0.00010 0.05904 0.00200 0.06104 -3.07573 D23 -0.01332 0.00041 0.05232 0.02890 0.08122 0.06790 D24 -1.10649 -0.00023 0.06813 0.00649 0.07463 -1.03186 D25 2.01696 0.00008 0.06142 0.03338 0.09481 2.11177 D26 0.01177 0.00030 -0.01846 -0.00044 -0.01890 -0.00713 D27 -3.11111 -0.00066 0.00558 -0.04079 -0.03521 3.13686 D28 3.13448 0.00063 -0.02544 0.02755 0.00210 3.13658 D29 0.01159 -0.00033 -0.00140 -0.01280 -0.01421 -0.00262 Item Value Threshold Converged? Maximum Force 0.003112 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.523436 0.001800 NO RMS Displacement 0.191282 0.001200 NO Predicted change in Energy=-9.696806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.725448 2.830761 1.402217 2 1 0 -4.495673 2.603224 0.689167 3 1 0 -3.929028 3.614904 2.105720 4 6 0 -2.580536 2.177274 1.410355 5 1 0 -1.824321 2.426779 2.130758 6 6 0 -2.233018 1.058671 0.450948 7 1 0 -1.341339 1.338149 -0.099072 8 1 0 -3.035695 0.941390 -0.264868 9 6 0 -1.951251 -0.315161 1.166400 10 1 0 -0.886114 -0.444851 1.304610 11 1 0 -2.296275 -1.109034 0.513372 12 6 0 -2.647473 -0.451619 2.503994 13 1 0 -3.719940 -0.403535 2.479580 14 6 0 -2.020319 -0.617903 3.651585 15 1 0 -0.948960 -0.673729 3.701916 16 1 0 -2.556754 -0.705702 4.576663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073993 0.000000 3 H 1.072959 1.830630 0.000000 4 C 1.318308 2.090286 2.090154 0.000000 5 H 2.075635 3.040632 2.417036 1.073822 0.000000 6 C 2.504509 2.749909 3.485549 1.514101 2.204657 7 H 3.188376 3.488777 4.091560 2.125585 2.527949 8 H 2.612404 2.409027 3.683125 2.130951 3.068034 9 C 3.619422 3.901129 4.498815 2.582198 2.909353 10 H 4.336010 4.764289 5.136410 3.123745 3.131933 11 H 4.284224 4.318463 5.245670 3.418363 3.916714 12 C 3.626288 4.005186 4.282245 2.848088 3.016962 13 H 3.409019 3.584402 4.041205 3.016962 3.424284 14 C 4.456501 5.027818 4.893825 3.626288 3.409019 15 H 5.027818 5.691595 5.460863 4.005186 3.584403 16 H 4.893825 5.460863 5.162977 4.282245 4.041206 6 7 8 9 10 6 C 0.000000 7 H 1.084307 0.000000 8 H 1.081868 1.748070 0.000000 9 C 1.574382 2.169526 2.191681 0.000000 10 H 2.191681 2.314441 3.000937 1.081868 0.000000 11 H 2.169526 2.697349 2.314441 1.084307 1.748070 12 C 2.582198 3.418363 3.123745 1.514101 2.130951 13 H 2.909353 3.916714 3.131933 2.204657 3.068034 14 C 3.619422 4.284224 4.336010 2.504509 2.612404 15 H 3.901129 4.318463 4.764289 2.749909 2.409027 16 H 4.498815 5.245670 5.136410 3.485549 3.683125 11 12 13 14 15 11 H 0.000000 12 C 2.125585 0.000000 13 H 2.527949 1.073822 0.000000 14 C 3.188376 1.318308 2.075635 0.000000 15 H 3.488776 2.090286 3.040632 1.073993 0.000000 16 H 4.091559 2.090154 2.417036 1.072959 1.830630 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.217192 -0.911855 0.221717 2 1 0 2.605920 -0.521287 1.143567 3 1 0 2.579842 -1.871646 -0.092175 4 6 0 1.336048 -0.240328 -0.492826 5 1 0 0.965958 -0.650503 -1.413632 6 6 0 0.780269 1.113390 -0.104163 7 1 0 1.012434 1.822397 -0.891011 8 1 0 1.270579 1.453797 0.798144 9 6 0 -0.780269 1.113390 0.104163 10 1 0 -1.270579 1.453797 -0.798144 11 1 0 -1.012434 1.822396 0.891011 12 6 0 -1.336048 -0.240328 0.492826 13 1 0 -0.965958 -0.650504 1.413632 14 6 0 -2.217192 -0.911855 -0.221717 15 1 0 -2.605920 -0.521287 -1.143567 16 1 0 -2.579842 -1.871646 0.092175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7892734 2.2305295 1.8030538 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 219.0535384819 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= 8.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000000 0.011252 0.000000 Ang= -1.29 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=4723075. 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) = -231.686968012 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.004533370 -0.001531109 0.000111207 2 1 -0.001145734 0.000452249 0.000437643 3 1 -0.000804576 0.000503474 -0.000561945 4 6 -0.001531670 -0.001254859 -0.002017464 5 1 0.000344540 -0.000189009 0.001333336 6 6 -0.000338341 -0.000101432 0.004318106 7 1 0.000010048 -0.000641706 -0.002147533 8 1 -0.001251681 -0.000577477 -0.000128926 9 6 -0.002558475 0.002827307 0.002057036 10 1 0.001125488 0.000696220 0.000406641 11 1 0.001577195 -0.000851871 -0.001345580 12 6 0.002747074 0.000111181 -0.000657319 13 1 -0.001061447 0.000863601 0.000244390 14 6 -0.002830405 -0.000071359 -0.003858993 15 1 0.000392416 0.000256605 0.001220215 16 1 0.000792199 -0.000491816 0.000589186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004533370 RMS 0.001600364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003492438 RMS 0.000985656 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.61D-03 DEPred=-9.70D-04 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-01 DXNew= 2.4000D+00 2.4817D+00 Trust test= 1.67D+00 RLast= 8.27D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- -0.55444 0.00002 0.00237 0.00912 0.01261 Eigenvalues --- 0.01911 0.02681 0.02681 0.02875 0.03869 Eigenvalues --- 0.03909 0.05304 0.05455 0.06430 0.09324 Eigenvalues --- 0.09577 0.12851 0.13652 0.14302 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16696 0.19854 Eigenvalues --- 0.21998 0.22000 0.28028 0.28264 0.28519 Eigenvalues --- 0.36903 0.37092 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37335 Eigenvalues --- 0.53930 0.62886 Eigenvalue 2 is 2.46D-05 Eigenvector: D17 D18 D14 D19 D11 1 0.31424 0.30936 0.30936 0.30849 0.30849 D15 D16 D12 D13 D5 1 0.30449 0.30362 0.30362 0.30275 0.13175 Use linear search instead of GDIIS. RFO step: Lambda=-5.54485568D-01 EMin=-5.54435745D-01 I= 1 Eig= -5.54D-01 Dot1= 3.15D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.15D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.42D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.30816206 RMS(Int)= 0.02569066 Iteration 2 RMS(Cart)= 0.08486363 RMS(Int)= 0.00159078 Iteration 3 RMS(Cart)= 0.00079128 RMS(Int)= 0.00155125 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00155125 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 0.00044 0.00000 0.00546 0.00546 2.03501 R2 2.02760 0.00015 0.00000 0.00263 0.00263 2.03023 R3 2.49124 -0.00253 0.00000 0.03268 0.03268 2.52392 R4 2.02923 0.00109 0.00000 0.06982 0.06982 2.09905 R5 2.86124 -0.00225 0.00000 -0.07254 -0.07254 2.78870 R6 2.04904 0.00093 0.00000 0.01324 0.01324 2.06228 R7 2.04443 0.00108 0.00000 0.01986 0.01986 2.06429 R8 2.97515 -0.00349 0.00000 -0.36119 -0.36119 2.61396 R9 2.04443 0.00108 0.00000 0.01986 0.01986 2.06429 R10 2.04904 0.00093 0.00000 0.01324 0.01324 2.06228 R11 2.86124 -0.00225 0.00000 -0.07254 -0.07254 2.78870 R12 2.02923 0.00109 0.00000 0.06982 0.06982 2.09905 R13 2.49124 -0.00253 0.00000 0.03268 0.03268 2.52392 R14 2.02955 0.00044 0.00000 0.00546 0.00546 2.03501 R15 2.02760 0.00015 0.00000 0.00263 0.00263 2.03023 A1 2.04213 -0.00148 0.00000 -0.05428 -0.05536 1.98677 A2 2.11989 0.00088 0.00000 0.03733 0.03625 2.15614 A3 2.12117 0.00060 0.00000 0.01678 0.01570 2.13687 A4 2.09505 -0.00060 0.00000 -0.01493 -0.01513 2.07991 A5 2.16716 0.00086 0.00000 0.02429 0.02408 2.19125 A6 2.02097 -0.00026 0.00000 -0.00929 -0.00950 2.01147 A7 1.89626 0.00046 0.00000 0.06976 0.06927 1.96553 A8 1.90609 0.00096 0.00000 0.09821 0.09742 2.00351 A9 1.97992 -0.00101 0.00000 -0.21842 -0.21513 1.76479 A10 1.87806 -0.00039 0.00000 -0.05098 -0.05579 1.82227 A11 1.88415 0.00008 0.00000 0.05836 0.05994 1.94409 A12 1.91650 -0.00008 0.00000 0.04908 0.05228 1.96879 A13 1.91650 -0.00008 0.00000 0.04908 0.05228 1.96879 A14 1.88415 0.00008 0.00000 0.05836 0.05994 1.94409 A15 1.97992 -0.00101 0.00000 -0.21842 -0.21513 1.76479 A16 1.87806 -0.00039 0.00000 -0.05098 -0.05579 1.82227 A17 1.90609 0.00096 0.00000 0.09821 0.09742 2.00351 A18 1.89626 0.00046 0.00000 0.06976 0.06927 1.96553 A19 2.02097 -0.00026 0.00000 -0.00929 -0.00950 2.01147 A20 2.16716 0.00086 0.00000 0.02429 0.02408 2.19125 A21 2.09505 -0.00060 0.00000 -0.01493 -0.01513 2.07991 A22 2.11989 0.00088 0.00000 0.03733 0.03625 2.15614 A23 2.12117 0.00060 0.00000 0.01678 0.01570 2.13687 A24 2.04213 -0.00148 0.00000 -0.05428 -0.05536 1.98677 D1 3.13658 0.00033 0.00000 -0.03568 -0.03560 3.10099 D2 -0.00713 0.00040 0.00000 0.00411 0.00410 -0.00303 D3 -0.00262 0.00029 0.00000 0.05615 0.05616 0.05354 D4 3.13686 0.00037 0.00000 0.09594 0.09586 -3.05047 D5 2.11177 -0.00018 0.00000 -0.03562 -0.03349 2.07828 D6 0.06790 -0.00051 0.00000 -0.06872 -0.07178 -0.00388 D7 -2.07596 -0.00042 0.00000 -0.05323 -0.05240 -2.12836 D8 -1.03186 -0.00011 0.00000 0.00263 0.00482 -1.02704 D9 -3.07573 -0.00044 0.00000 -0.03047 -0.03346 -3.10919 D10 1.06359 -0.00035 0.00000 -0.01497 -0.01408 1.04951 D11 -1.68549 0.00073 0.00000 0.02860 0.02916 -1.65633 D12 2.55494 0.00120 0.00000 0.02942 0.02924 2.58419 D13 0.45263 0.00121 0.00000 0.03887 0.03965 0.49227 D14 0.41683 0.00072 0.00000 0.01914 0.01876 0.43559 D15 -1.62592 0.00119 0.00000 0.01996 0.01884 -1.60708 D16 2.55494 0.00120 0.00000 0.02942 0.02924 2.58419 D17 2.45958 0.00025 0.00000 0.01832 0.01867 2.47826 D18 0.41683 0.00072 0.00000 0.01914 0.01876 0.43559 D19 -1.68549 0.00073 0.00000 0.02860 0.02916 -1.65633 D20 1.06359 -0.00035 0.00000 -0.01497 -0.01408 1.04951 D21 -2.07596 -0.00042 0.00000 -0.05323 -0.05240 -2.12836 D22 -3.07573 -0.00044 0.00000 -0.03047 -0.03346 -3.10919 D23 0.06790 -0.00051 0.00000 -0.06872 -0.07178 -0.00388 D24 -1.03186 -0.00011 0.00000 0.00263 0.00482 -1.02704 D25 2.11177 -0.00018 0.00000 -0.03562 -0.03349 2.07828 D26 -0.00713 0.00040 0.00000 0.00411 0.00410 -0.00303 D27 3.13686 0.00037 0.00000 0.09594 0.09586 -3.05047 D28 3.13658 0.00033 0.00000 -0.03568 -0.03560 3.10099 D29 -0.00262 0.00029 0.00000 0.05615 0.05616 0.05354 Item Value Threshold Converged? Maximum Force 0.003492 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 1.089308 0.001800 NO RMS Displacement 0.383548 0.001200 NO Predicted change in Energy=-1.029579D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.644963 2.451656 1.744714 2 1 0 -4.491371 2.391301 1.081668 3 1 0 -3.775233 3.147619 2.552734 4 6 0 -2.495250 1.805334 1.534345 5 1 0 -1.654675 1.950234 2.245854 6 6 0 -2.205042 0.921436 0.388816 7 1 0 -1.368934 1.277993 -0.215133 8 1 0 -3.026150 0.809433 -0.322888 9 6 0 -1.891886 -0.260114 1.036315 10 1 0 -0.817962 -0.386006 1.191638 11 1 0 -2.184137 -1.128432 0.443377 12 6 0 -2.684486 -0.125103 2.273768 13 1 0 -3.781163 -0.029014 2.125875 14 6 0 -2.194887 -0.150267 3.516140 15 1 0 -1.149459 -0.277187 3.741192 16 1 0 -2.826548 -0.129265 4.384930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076883 0.000000 3 H 1.074352 1.802472 0.000000 4 C 1.335600 2.129031 2.115940 0.000000 5 H 2.112773 3.097856 2.454521 1.110768 0.000000 6 C 2.500681 2.804968 3.479071 1.475715 2.193152 7 H 3.224716 3.559601 4.116657 2.146474 2.567102 8 H 2.711974 2.573316 3.781196 2.173244 3.127427 9 C 3.305874 3.713405 4.178417 2.208655 2.530788 10 H 4.043533 4.606459 4.804638 2.780776 2.696197 11 H 4.079770 4.256673 5.026489 3.145471 3.606583 12 C 2.800376 3.319371 3.460963 2.075848 2.316962 13 H 2.513476 2.729961 3.205190 2.316962 2.907537 14 C 3.465642 4.202387 3.781759 2.800376 2.513476 15 H 4.202387 5.036097 4.476207 3.319371 2.729961 16 H 3.781759 4.476207 3.872327 3.460963 3.205190 6 7 8 9 10 6 C 0.000000 7 H 1.091313 0.000000 8 H 1.092376 1.725551 0.000000 9 C 1.383250 2.050701 2.068313 0.000000 10 H 2.068313 2.247547 2.932398 1.092376 0.000000 11 H 2.050701 2.624705 2.247547 1.091313 1.725551 12 C 2.208655 3.145471 2.780776 1.475715 2.173244 13 H 2.530788 3.606582 2.696196 2.193152 3.127428 14 C 3.305874 4.079770 4.043532 2.500681 2.711974 15 H 3.713405 4.256673 4.606458 2.804968 2.573316 16 H 4.178416 5.026489 4.804637 3.479071 3.781196 11 12 13 14 15 11 H 0.000000 12 C 2.146475 0.000000 13 H 2.567102 1.110768 0.000000 14 C 3.224716 1.335600 2.112773 0.000000 15 H 3.559602 2.129031 3.097856 1.076883 0.000000 16 H 4.116658 2.115940 2.454521 1.074352 1.802472 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 1.726374 -1.045589 0.149344 2 1 0 2.300980 -0.787461 1.022771 3 1 0 1.923237 -2.033803 -0.223362 4 6 0 0.919039 -0.189429 -0.482342 5 1 0 0.389607 -0.521591 -1.400589 6 6 0 0.685194 1.214962 -0.094094 7 1 0 0.979968 1.920338 -0.872886 8 1 0 1.234159 1.542861 0.791573 9 6 0 -0.685195 1.214961 0.094094 10 1 0 -1.234161 1.542860 -0.791573 11 1 0 -0.979970 1.920337 0.872886 12 6 0 -0.919039 -0.189429 0.482342 13 1 0 -0.389606 -0.521591 1.400589 14 6 0 -1.726373 -1.045590 -0.149343 15 1 0 -2.300979 -0.787463 -1.022771 16 1 0 -1.923235 -2.033805 0.223362 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0484154 3.5640198 2.3897327 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 235.0666964873 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= 5.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.000000 -0.024450 0.000000 Ang= 2.80 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=4724217. 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) = -231.606483207 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.9988 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 0.018986404 0.013091331 -0.011233006 2 1 0.003039381 -0.005823908 -0.001537092 3 1 0.001810650 -0.004954942 0.004432551 4 6 -0.008771529 0.101637687 0.003152717 5 1 -0.019134770 0.003556023 -0.022581846 6 6 -0.004593074 0.091177456 -0.083503754 7 1 -0.004054646 0.007580465 0.002059107 8 1 -0.003463626 0.006590741 0.010846778 9 6 0.032348760 -0.117295185 0.022420517 10 1 -0.006504486 0.002789154 0.011090506 11 1 -0.000617672 -0.003183798 0.008223503 12 6 -0.024325289 -0.070494128 0.069684728 13 1 0.027224230 -0.011168140 0.004779032 14 6 -0.009656639 -0.021870475 -0.009299250 15 1 0.000498389 0.002494882 -0.006248633 16 1 -0.002786084 0.005872835 -0.002285858 ------------------------------------------------------------------- Cartesian Forces: Max 0.117295185 RMS 0.033921103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.231524821 RMS 0.049999655 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 8 7 ITU= 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00237 0.00879 0.01258 0.01898 Eigenvalues --- 0.02681 0.02705 0.02877 0.04880 0.04909 Eigenvalues --- 0.05216 0.05478 0.05921 0.07538 0.07966 Eigenvalues --- 0.11529 0.12269 0.14104 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16221 0.19812 0.21551 Eigenvalues --- 0.22002 0.26802 0.28176 0.28519 0.36565 Eigenvalues --- 0.37089 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37316 0.53930 Eigenvalues --- 0.62814 0.83049 RFO step: Lambda=-3.64876621D-03 EMin= 2.45017001D-05 Quartic linear search produced a step of -0.96458. Iteration 1 RMS(Cart)= 0.30337302 RMS(Int)= 0.02667464 Iteration 2 RMS(Cart)= 0.04643562 RMS(Int)= 0.00087217 Iteration 3 RMS(Cart)= 0.00078285 RMS(Int)= 0.00066360 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00066360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 -0.00112 -0.00527 0.00171 -0.00355 2.03146 R2 2.03023 -0.00010 -0.00254 0.00039 -0.00215 2.02808 R3 2.52392 -0.02071 -0.03152 0.00033 -0.03119 2.49272 R4 2.09905 -0.02848 -0.06735 0.01080 -0.05654 2.04251 R5 2.78870 0.04364 0.06997 -0.01459 0.05538 2.84408 R6 2.06228 -0.00177 -0.01277 0.00381 -0.00896 2.05332 R7 2.06429 -0.00514 -0.01915 0.00533 -0.01382 2.05047 R8 2.61396 0.23152 0.34840 -0.04096 0.30744 2.92140 R9 2.06429 -0.00514 -0.01915 0.00533 -0.01382 2.05047 R10 2.06228 -0.00177 -0.01277 0.00381 -0.00896 2.05332 R11 2.78870 0.04364 0.06997 -0.01459 0.05538 2.84408 R12 2.09905 -0.02848 -0.06735 0.01080 -0.05654 2.04251 R13 2.52392 -0.02071 -0.03152 0.00033 -0.03119 2.49272 R14 2.03501 -0.00112 -0.00527 0.00171 -0.00355 2.03146 R15 2.03023 -0.00010 -0.00254 0.00039 -0.00215 2.02808 A1 1.98677 0.00686 0.05340 -0.00971 0.04304 2.02981 A2 2.15614 -0.00552 -0.03497 0.00642 -0.02921 2.12693 A3 2.13687 -0.00088 -0.01515 0.00521 -0.01059 2.12628 A4 2.07991 -0.00164 0.01460 -0.00462 0.00986 2.08977 A5 2.19125 0.00149 -0.02323 0.00546 -0.01790 2.17335 A6 2.01147 -0.00007 0.00917 -0.00051 0.00854 2.02000 A7 1.96553 -0.07232 -0.06682 0.00971 -0.05570 1.90983 A8 2.00351 -0.05394 -0.09397 0.02058 -0.07314 1.93037 A9 1.76479 0.18868 0.20751 -0.01734 0.18955 1.95434 A10 1.82227 0.03136 0.05381 -0.00758 0.04718 1.86945 A11 1.94409 -0.04814 -0.05782 -0.00749 -0.06590 1.87820 A12 1.96879 -0.05342 -0.05043 0.00236 -0.04985 1.91893 A13 1.96879 -0.05342 -0.05043 0.00236 -0.04985 1.91893 A14 1.94409 -0.04814 -0.05782 -0.00749 -0.06590 1.87820 A15 1.76479 0.18868 0.20751 -0.01734 0.18955 1.95434 A16 1.82227 0.03136 0.05381 -0.00758 0.04718 1.86945 A17 2.00351 -0.05394 -0.09397 0.02058 -0.07314 1.93037 A18 1.96553 -0.07232 -0.06682 0.00971 -0.05570 1.90983 A19 2.01147 -0.00007 0.00917 -0.00051 0.00854 2.02000 A20 2.19125 0.00149 -0.02323 0.00546 -0.01790 2.17335 A21 2.07991 -0.00164 0.01460 -0.00462 0.00986 2.08977 A22 2.15614 -0.00552 -0.03497 0.00642 -0.02921 2.12693 A23 2.13687 -0.00088 -0.01515 0.00521 -0.01059 2.12628 A24 1.98677 0.00686 0.05340 -0.00971 0.04304 2.02981 D1 3.10099 -0.00163 0.03434 0.01088 0.04518 -3.13702 D2 -0.00303 0.00575 -0.00396 -0.00022 -0.00415 -0.00718 D3 0.05354 -0.00837 -0.05417 -0.01496 -0.06915 -0.01561 D4 -3.05047 -0.00099 -0.09246 -0.02605 -0.11848 3.11423 D5 2.07828 -0.02982 0.03230 0.01813 0.04945 2.12773 D6 -0.00388 0.02358 0.06924 0.00559 0.07618 0.07230 D7 -2.12836 -0.00893 0.05054 0.00361 0.05383 -2.07453 D8 -1.02704 -0.02267 -0.00465 0.00750 0.00184 -1.02519 D9 -3.10919 0.03074 0.03228 -0.00503 0.02856 -3.08063 D10 1.04951 -0.00178 0.01358 -0.00701 0.00622 1.05573 D11 -1.65633 0.00073 -0.02813 0.26517 0.23751 -1.41882 D12 2.58419 0.02830 -0.02821 0.27825 0.24974 2.83393 D13 0.49227 0.02779 -0.03824 0.28010 0.24220 0.73447 D14 0.43559 0.00124 -0.01809 0.26331 0.24505 0.68064 D15 -1.60708 0.02880 -0.01817 0.27640 0.25729 -1.34979 D16 2.58419 0.02830 -0.02821 0.27825 0.24974 2.83393 D17 2.47826 -0.02633 -0.01801 0.25023 0.23282 2.71107 D18 0.43559 0.00124 -0.01809 0.26331 0.24505 0.68064 D19 -1.65633 0.00073 -0.02813 0.26517 0.23751 -1.41882 D20 1.04951 -0.00178 0.01358 -0.00701 0.00622 1.05573 D21 -2.12836 -0.00893 0.05054 0.00361 0.05383 -2.07453 D22 -3.10919 0.03074 0.03228 -0.00503 0.02856 -3.08063 D23 -0.00388 0.02358 0.06924 0.00559 0.07618 0.07230 D24 -1.02704 -0.02267 -0.00465 0.00750 0.00184 -1.02520 D25 2.07828 -0.02982 0.03230 0.01813 0.04945 2.12773 D26 -0.00303 0.00575 -0.00396 -0.00022 -0.00415 -0.00718 D27 -3.05047 -0.00099 -0.09246 -0.02605 -0.11849 3.11423 D28 3.10099 -0.00163 0.03433 0.01088 0.04518 -3.13702 D29 0.05354 -0.00837 -0.05417 -0.01496 -0.06915 -0.01561 Item Value Threshold Converged? Maximum Force 0.231525 0.000450 NO RMS Force 0.050000 0.000300 NO Maximum Displacement 1.032554 0.001800 NO RMS Displacement 0.337576 0.001200 NO Predicted change in Energy=-2.681474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.622430 2.813302 1.530704 2 1 0 -4.501424 2.563133 0.964652 3 1 0 -3.725670 3.610552 2.241707 4 6 0 -2.485871 2.161870 1.376183 5 1 0 -1.624218 2.439599 1.966650 6 6 0 -2.283058 1.014496 0.423560 7 1 0 -1.482371 1.257522 -0.269606 8 1 0 -3.177224 0.846541 -0.167724 9 6 0 -1.885814 -0.285475 1.159903 10 1 0 -0.823669 -0.275586 1.381509 11 1 0 -2.063059 -1.115151 0.481035 12 6 0 -2.687339 -0.487781 2.417567 13 1 0 -3.756803 -0.569962 2.284439 14 6 0 -2.171882 -0.554765 3.629930 15 1 0 -1.113910 -0.473011 3.802098 16 1 0 -2.787404 -0.675669 4.500738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075002 0.000000 3 H 1.073215 1.824760 0.000000 4 C 1.319093 2.095906 2.094019 0.000000 5 H 2.079075 3.049192 2.421340 1.080847 0.000000 6 C 2.501077 2.759022 3.482283 1.505021 2.201389 7 H 3.200222 3.513216 4.108021 2.129196 2.533430 8 H 2.636478 2.445908 3.707547 2.142827 3.083053 9 C 3.571519 3.872222 4.442342 2.529099 2.853998 10 H 4.170917 4.664544 4.925812 2.950277 2.890588 11 H 4.355019 4.439514 5.310039 3.423292 3.877613 12 C 3.543737 3.835354 4.231476 2.854071 3.146920 13 H 3.468811 3.480313 4.180848 3.146920 3.702211 14 C 4.225484 4.717176 4.657390 3.543737 3.468811 15 H 4.717177 5.361391 5.092308 3.835354 3.480314 16 H 4.657390 5.092308 4.935104 4.231477 4.180849 6 7 8 9 10 6 C 0.000000 7 H 1.086573 0.000000 8 H 1.085062 1.746943 0.000000 9 C 1.545939 2.141752 2.170667 0.000000 10 H 2.170667 2.347443 3.032905 1.085062 0.000000 11 H 2.141752 2.555434 2.347443 1.086573 1.746943 12 C 2.529099 3.423292 2.950277 1.505021 2.142827 13 H 2.853998 3.877613 2.890588 2.201389 3.083053 14 C 3.571519 4.355019 4.170917 2.501077 2.636478 15 H 3.872222 4.439514 4.664544 2.759022 2.445908 16 H 4.442342 5.310039 4.925812 3.482283 3.707547 11 12 13 14 15 11 H 0.000000 12 C 2.129196 0.000000 13 H 2.533430 1.080847 0.000000 14 C 3.200221 1.319093 2.079075 0.000000 15 H 3.513216 2.095906 3.049192 1.075002 0.000000 16 H 4.108021 2.094019 2.421340 1.073215 1.824760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101909 -0.980921 0.213669 2 1 0 2.384685 -0.748789 1.224501 3 1 0 2.461093 -1.913148 -0.178416 4 6 0 1.337319 -0.175359 -0.498004 5 1 0 1.070548 -0.444888 -1.510139 6 6 0 0.772968 1.127255 0.001789 7 1 0 1.103240 1.935852 -0.644533 8 1 0 1.140826 1.345122 0.999072 9 6 0 -0.772967 1.127255 -0.001789 10 1 0 -1.140826 1.345122 -0.999072 11 1 0 -1.103240 1.935852 0.644533 12 6 0 -1.337319 -0.175359 0.498004 13 1 0 -1.070548 -0.444888 1.510139 14 6 0 -2.101910 -0.980921 -0.213669 15 1 0 -2.384686 -0.748789 -1.224501 16 1 0 -2.461093 -1.913148 0.178416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4946269 2.3846222 1.8799682 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 220.6449456668 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= 8.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000000 0.011314 0.000000 Ang= -1.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999238 0.000000 0.039021 0.000000 Ang= -4.47 deg. Keep R1 ints in memory in canonical form, NReq=4723215. 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) = -231.689052767 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 0.003625969 -0.002048205 0.000240804 2 1 0.000364022 0.000042629 -0.000075419 3 1 0.000308712 0.000670865 -0.000655932 4 6 -0.001978935 0.006075150 0.001071559 5 1 -0.002946380 -0.001535159 -0.001430935 6 6 0.001449298 0.003550538 -0.004401840 7 1 -0.001050952 0.000694658 -0.001405871 8 1 -0.001053090 0.000984817 0.002468652 9 6 0.000867805 -0.005730915 -0.000697532 10 1 -0.001150195 0.001088451 0.002380220 11 1 0.001463909 -0.001083235 0.000497067 12 6 -0.001009388 -0.003263198 0.005504950 13 1 0.003436011 0.001074426 0.000353380 14 6 -0.002132854 0.000643214 -0.003526737 15 1 -0.000218411 -0.000179646 -0.000245032 16 1 0.000024478 -0.000984393 -0.000077334 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075150 RMS 0.002230408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009417691 RMS 0.001983489 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 DE= -2.08D-03 DEPred=-2.68D-02 R= 7.77D-02 Trust test= 7.77D-02 RLast= 8.16D-01 DXMaxT set to 1.20D+00 ITU= -1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00236 0.00237 0.01258 0.01903 Eigenvalues --- 0.02681 0.02683 0.02748 0.03934 0.03985 Eigenvalues --- 0.04640 0.05361 0.05910 0.09074 0.09640 Eigenvalues --- 0.12709 0.13000 0.13796 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16081 0.19704 0.21946 Eigenvalues --- 0.22000 0.27833 0.28519 0.28767 0.36995 Eigenvalues --- 0.37223 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.37302 0.38529 0.53930 Eigenvalues --- 0.61913 0.99517 RFO step: Lambda=-1.40478165D-03 EMin= 7.62168242D-05 Quartic linear search produced a step of 0.49481. Iteration 1 RMS(Cart)= 0.13053152 RMS(Int)= 0.02569963 Iteration 2 RMS(Cart)= 0.04255159 RMS(Int)= 0.00066628 Iteration 3 RMS(Cart)= 0.00116589 RMS(Int)= 0.00005419 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00005419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03146 -0.00027 0.00094 -0.00052 0.00042 2.03188 R2 2.02808 0.00003 0.00024 0.00000 0.00024 2.02833 R3 2.49272 -0.00442 0.00073 -0.00570 -0.00496 2.48776 R4 2.04251 -0.00353 0.00657 -0.00747 -0.00090 2.04161 R5 2.84408 0.00199 -0.00849 0.00209 -0.00640 2.83768 R6 2.05332 0.00028 0.00212 0.00087 0.00299 2.05632 R7 2.05047 -0.00063 0.00299 -0.00125 0.00174 2.05221 R8 2.92140 0.00942 -0.02660 0.00638 -0.02021 2.90119 R9 2.05047 -0.00063 0.00299 -0.00125 0.00174 2.05221 R10 2.05332 0.00028 0.00212 0.00087 0.00299 2.05632 R11 2.84408 0.00199 -0.00849 0.00209 -0.00640 2.83768 R12 2.04251 -0.00353 0.00657 -0.00747 -0.00090 2.04161 R13 2.49272 -0.00442 0.00073 -0.00570 -0.00496 2.48776 R14 2.03146 -0.00027 0.00094 -0.00052 0.00042 2.03188 R15 2.02808 0.00003 0.00024 0.00000 0.00024 2.02833 A1 2.02981 0.00016 -0.00610 0.00138 -0.00475 2.02506 A2 2.12693 -0.00023 0.00349 -0.00183 0.00162 2.12856 A3 2.12628 0.00009 0.00253 0.00061 0.00310 2.12938 A4 2.08977 -0.00040 -0.00261 -0.00215 -0.00484 2.08493 A5 2.17335 0.00113 0.00306 0.00452 0.00750 2.18085 A6 2.02000 -0.00073 -0.00048 -0.00255 -0.00312 2.01689 A7 1.90983 -0.00231 0.00672 0.00457 0.01123 1.92107 A8 1.93037 -0.00224 0.01201 -0.01341 -0.00154 1.92883 A9 1.95434 0.00518 -0.01266 -0.00728 -0.01995 1.93439 A10 1.86945 0.00078 -0.00426 0.00781 0.00345 1.87290 A11 1.87820 -0.00045 -0.00295 0.01144 0.00858 1.88677 A12 1.91893 -0.00112 0.00120 -0.00168 -0.00051 1.91842 A13 1.91893 -0.00112 0.00120 -0.00168 -0.00051 1.91842 A14 1.87820 -0.00045 -0.00295 0.01144 0.00858 1.88677 A15 1.95434 0.00518 -0.01266 -0.00728 -0.01995 1.93439 A16 1.86945 0.00078 -0.00426 0.00781 0.00345 1.87290 A17 1.93037 -0.00224 0.01201 -0.01341 -0.00154 1.92883 A18 1.90983 -0.00231 0.00672 0.00457 0.01123 1.92107 A19 2.02000 -0.00073 -0.00048 -0.00255 -0.00312 2.01689 A20 2.17335 0.00113 0.00306 0.00452 0.00750 2.18085 A21 2.08977 -0.00040 -0.00261 -0.00215 -0.00484 2.08493 A22 2.12693 -0.00023 0.00349 -0.00183 0.00162 2.12856 A23 2.12628 0.00009 0.00253 0.00061 0.00310 2.12938 A24 2.02981 0.00016 -0.00610 0.00138 -0.00475 2.02506 D1 -3.13702 -0.00031 0.00474 0.00455 0.00928 -3.12774 D2 -0.00718 0.00000 -0.00003 -0.01506 -0.01507 -0.02225 D3 -0.01561 0.00069 -0.00643 0.01423 0.00779 -0.00782 D4 3.11423 0.00101 -0.01120 -0.00538 -0.01656 3.09767 D5 2.12773 -0.00165 0.00790 -0.00519 0.00281 2.13054 D6 0.07230 0.00014 0.00218 -0.00954 -0.00741 0.06489 D7 -2.07453 -0.00047 0.00071 0.00753 0.00821 -2.06632 D8 -1.02519 -0.00135 0.00330 -0.02409 -0.02071 -1.04590 D9 -3.08063 0.00044 -0.00242 -0.02844 -0.03093 -3.11155 D10 1.05573 -0.00017 -0.00389 -0.01137 -0.01531 1.04042 D11 -1.41882 0.00108 0.13195 0.13455 0.26648 -1.15234 D12 2.83393 0.00101 0.13805 0.11971 0.25779 3.09172 D13 0.73447 0.00102 0.13946 0.11099 0.25048 0.98495 D14 0.68064 0.00107 0.13054 0.14327 0.27380 0.95444 D15 -1.34979 0.00099 0.13663 0.12844 0.26510 -1.08469 D16 2.83393 0.00101 0.13805 0.11971 0.25779 3.09172 D17 2.71107 0.00114 0.12444 0.15811 0.28249 2.99357 D18 0.68064 0.00107 0.13054 0.14327 0.27380 0.95444 D19 -1.41882 0.00108 0.13195 0.13455 0.26648 -1.15234 D20 1.05573 -0.00017 -0.00389 -0.01137 -0.01531 1.04042 D21 -2.07453 -0.00047 0.00071 0.00753 0.00821 -2.06632 D22 -3.08063 0.00044 -0.00242 -0.02844 -0.03093 -3.11155 D23 0.07230 0.00014 0.00218 -0.00954 -0.00741 0.06489 D24 -1.02520 -0.00135 0.00330 -0.02409 -0.02071 -1.04590 D25 2.12773 -0.00165 0.00790 -0.00519 0.00281 2.13054 D26 -0.00718 0.00000 -0.00003 -0.01506 -0.01507 -0.02225 D27 3.11423 0.00101 -0.01120 -0.00538 -0.01656 3.09767 D28 -3.13702 -0.00031 0.00474 0.00455 0.00928 -3.12774 D29 -0.01561 0.00069 -0.00643 0.01423 0.00779 -0.00782 Item Value Threshold Converged? Maximum Force 0.009418 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.445451 0.001800 NO RMS Displacement 0.166392 0.001200 NO Predicted change in Energy=-1.582663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.539522 2.817759 1.609132 2 1 0 -4.488389 2.538822 1.187281 3 1 0 -3.553702 3.642066 2.296433 4 6 0 -2.430405 2.171086 1.317997 5 1 0 -1.500877 2.477864 1.775238 6 6 0 -2.343099 0.978231 0.410045 7 1 0 -1.657381 1.182407 -0.409825 8 1 0 -3.313266 0.760606 -0.026731 9 6 0 -1.824635 -0.250280 1.170914 10 1 0 -0.796256 -0.087432 1.479581 11 1 0 -1.827336 -1.097165 0.487642 12 6 0 -2.690834 -0.545900 2.361381 13 1 0 -3.728976 -0.750473 2.143170 14 6 0 -2.282695 -0.532963 3.612916 15 1 0 -1.261899 -0.321709 3.876471 16 1 0 -2.952870 -0.713302 4.431702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075227 0.000000 3 H 1.073344 1.822364 0.000000 4 C 1.316467 2.094663 2.093541 0.000000 5 H 2.073450 3.045429 2.416837 1.080372 0.000000 6 C 2.500620 2.764382 3.481385 1.501633 2.195903 7 H 3.208273 3.522104 4.119440 2.135514 2.545035 8 H 2.638014 2.452914 3.709139 2.139437 3.079094 9 C 3.541996 3.856805 4.405318 2.500321 2.812969 10 H 3.997802 4.540318 4.709555 2.792392 2.676685 11 H 4.417687 4.559726 5.358394 3.425588 3.813832 12 C 3.549697 3.758354 4.276426 2.922069 3.301924 13 H 3.612945 3.508545 4.398706 3.301924 3.939791 14 C 4.101476 4.492733 4.558448 3.549698 3.612945 15 H 4.492733 5.081793 4.843593 3.758354 3.508546 16 H 4.558448 4.843593 4.887699 4.276426 4.398706 6 7 8 9 10 6 C 0.000000 7 H 1.088156 0.000000 8 H 1.085982 1.751180 0.000000 9 C 1.535242 2.139931 2.161543 0.000000 10 H 2.161543 2.433903 3.053438 1.085982 0.000000 11 H 2.139931 2.455765 2.433903 1.088156 1.751180 12 C 2.500321 3.425588 2.792392 1.501633 2.139437 13 H 2.812969 3.813832 2.676685 2.195903 3.079094 14 C 3.541997 4.417687 3.997802 2.500620 2.638014 15 H 3.856805 4.559726 4.540319 2.764382 2.452914 16 H 4.405318 5.358394 4.709555 3.481385 3.709139 11 12 13 14 15 11 H 0.000000 12 C 2.135514 0.000000 13 H 2.545035 1.080372 0.000000 14 C 3.208273 1.316467 2.073450 0.000000 15 H 3.522104 2.094663 3.045429 1.075227 0.000000 16 H 4.119440 2.093541 2.416837 1.073344 1.822364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040416 -1.024220 0.205493 2 1 0 2.204146 -0.930930 1.264078 3 1 0 2.430508 -1.911820 -0.255008 4 6 0 1.379864 -0.115060 -0.480206 5 1 0 1.227743 -0.255931 -1.540499 6 6 0 0.760476 1.121625 0.104490 7 1 0 1.168136 2.007490 -0.378355 8 1 0 0.988384 1.197125 1.163601 9 6 0 -0.760476 1.121625 -0.104490 10 1 0 -0.988384 1.197125 -1.163601 11 1 0 -1.168136 2.007490 0.378356 12 6 0 -1.379864 -0.115060 0.480206 13 1 0 -1.227743 -0.255931 1.540499 14 6 0 -2.040416 -1.024220 -0.205493 15 1 0 -2.204146 -0.930930 -1.264078 16 1 0 -2.430508 -1.911820 0.255008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3829384 2.4424372 1.9076657 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 221.2658654862 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= 8.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000000 0.013826 0.000000 Ang= 1.58 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=4723131. 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) = -231.690493119 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000153140 -0.000343638 -0.000128421 2 1 0.000556436 -0.000120755 -0.000225009 3 1 0.000638112 0.000604650 -0.000763352 4 6 -0.000399891 0.006175793 0.002267723 5 1 -0.002005308 -0.001030197 -0.001404701 6 6 0.000408414 0.004821712 -0.007153688 7 1 -0.001253736 0.001104470 0.000119661 8 1 0.000158782 0.000561582 0.001461173 9 6 0.003043847 -0.008070262 -0.000443864 10 1 -0.001224457 0.000441210 0.000884109 11 1 0.000493894 -0.000389460 0.001552557 12 6 -0.002929682 -0.003042718 0.005059812 13 1 0.002616261 0.000455304 0.000060145 14 6 0.000072498 0.000131320 -0.000368140 15 1 -0.000210086 -0.000205149 -0.000537221 16 1 -0.000118225 -0.001093861 -0.000380784 ------------------------------------------------------------------- Cartesian Forces: Max 0.008070262 RMS 0.002347514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012897995 RMS 0.002503404 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= -1.44D-03 DEPred=-1.58D-03 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-01 DXNew= 2.0182D+00 2.4085D+00 Trust test= 9.10D-01 RLast= 8.03D-01 DXMaxT set to 2.02D+00 ITU= 1 -1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00232 0.00237 0.01258 0.01921 Eigenvalues --- 0.02681 0.02683 0.02719 0.04013 0.04117 Eigenvalues --- 0.04504 0.05379 0.05802 0.08889 0.09291 Eigenvalues --- 0.12577 0.12889 0.13777 0.15994 0.16000 Eigenvalues --- 0.16000 0.16010 0.16137 0.19595 0.21926 Eigenvalues --- 0.22002 0.27233 0.28519 0.28751 0.36845 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37319 0.37332 0.53930 Eigenvalues --- 0.59892 0.84281 RFO step: Lambda=-1.16422496D-03 EMin= 1.56574797D-04 Quartic linear search produced a step of 0.26238. Iteration 1 RMS(Cart)= 0.12149204 RMS(Int)= 0.00309403 Iteration 2 RMS(Cart)= 0.00522261 RMS(Int)= 0.00002951 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00002908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03188 -0.00037 0.00011 0.00083 0.00094 2.03283 R2 2.02833 -0.00003 0.00006 0.00071 0.00077 2.02910 R3 2.48776 -0.00131 -0.00130 -0.00688 -0.00818 2.47958 R4 2.04161 -0.00261 -0.00024 -0.00117 -0.00141 2.04020 R5 2.83768 0.00411 -0.00168 0.00017 -0.00151 2.83617 R6 2.05632 -0.00067 0.00078 0.00218 0.00296 2.05928 R7 2.05221 -0.00084 0.00046 0.00225 0.00271 2.05492 R8 2.90119 0.01290 -0.00530 0.00380 -0.00150 2.89968 R9 2.05221 -0.00084 0.00046 0.00225 0.00271 2.05492 R10 2.05632 -0.00067 0.00078 0.00218 0.00296 2.05928 R11 2.83768 0.00411 -0.00168 0.00017 -0.00151 2.83617 R12 2.04161 -0.00261 -0.00024 -0.00117 -0.00141 2.04020 R13 2.48776 -0.00131 -0.00130 -0.00688 -0.00818 2.47958 R14 2.03188 -0.00037 0.00011 0.00083 0.00094 2.03283 R15 2.02833 -0.00003 0.00006 0.00071 0.00077 2.02910 A1 2.02506 0.00062 -0.00125 -0.01144 -0.01271 2.01235 A2 2.12856 -0.00029 0.00043 0.00758 0.00798 2.13654 A3 2.12938 -0.00031 0.00081 0.00409 0.00488 2.13426 A4 2.08493 0.00019 -0.00127 -0.00296 -0.00431 2.08063 A5 2.18085 0.00060 0.00197 0.01210 0.01400 2.19484 A6 2.01689 -0.00077 -0.00082 -0.00839 -0.00928 2.00761 A7 1.92107 -0.00357 0.00295 -0.01144 -0.00853 1.91253 A8 1.92883 -0.00242 -0.00041 0.00118 0.00073 1.92956 A9 1.93439 0.00795 -0.00524 0.00814 0.00288 1.93727 A10 1.87290 0.00111 0.00090 -0.00616 -0.00526 1.86764 A11 1.88677 -0.00113 0.00225 0.01374 0.01603 1.90280 A12 1.91842 -0.00217 -0.00013 -0.00572 -0.00587 1.91255 A13 1.91842 -0.00217 -0.00013 -0.00572 -0.00587 1.91255 A14 1.88677 -0.00113 0.00225 0.01374 0.01603 1.90280 A15 1.93439 0.00795 -0.00524 0.00814 0.00288 1.93727 A16 1.87290 0.00111 0.00090 -0.00616 -0.00526 1.86764 A17 1.92883 -0.00242 -0.00041 0.00118 0.00073 1.92956 A18 1.92107 -0.00357 0.00295 -0.01144 -0.00853 1.91254 A19 2.01689 -0.00077 -0.00082 -0.00839 -0.00928 2.00761 A20 2.18085 0.00060 0.00197 0.01210 0.01400 2.19484 A21 2.08493 0.00019 -0.00127 -0.00296 -0.00431 2.08063 A22 2.12856 -0.00029 0.00043 0.00758 0.00798 2.13654 A23 2.12938 -0.00031 0.00081 0.00409 0.00488 2.13426 A24 2.02506 0.00062 -0.00125 -0.01144 -0.01271 2.01235 D1 -3.12774 -0.00059 0.00243 0.00859 0.01101 -3.11672 D2 -0.02225 0.00027 -0.00396 0.03454 0.03059 0.00834 D3 -0.00782 0.00048 0.00204 0.02185 0.02388 0.01607 D4 3.09767 0.00134 -0.00435 0.04780 0.04346 3.14113 D5 2.13054 -0.00205 0.00074 -0.16818 -0.16740 1.96314 D6 0.06489 0.00029 -0.00194 -0.15419 -0.15613 -0.09124 D7 -2.06632 -0.00071 0.00215 -0.15328 -0.15114 -2.21747 D8 -1.04590 -0.00120 -0.00543 -0.14306 -0.14848 -1.19438 D9 -3.11155 0.00114 -0.00811 -0.12908 -0.13720 3.03443 D10 1.04042 0.00014 -0.00402 -0.12816 -0.13222 0.90820 D11 -1.15234 0.00053 0.06992 -0.01760 0.05230 -1.10003 D12 3.09172 0.00104 0.06764 -0.01493 0.05272 -3.13875 D13 0.98495 0.00133 0.06572 -0.01455 0.05116 1.03610 D14 0.95444 0.00024 0.07184 -0.01798 0.05387 1.00830 D15 -1.08469 0.00074 0.06956 -0.01532 0.05428 -1.03041 D16 3.09172 0.00104 0.06764 -0.01493 0.05272 -3.13875 D17 2.99357 -0.00027 0.07412 -0.02065 0.05345 3.04702 D18 0.95444 0.00024 0.07184 -0.01798 0.05387 1.00830 D19 -1.15234 0.00053 0.06992 -0.01760 0.05230 -1.10003 D20 1.04042 0.00014 -0.00402 -0.12816 -0.13222 0.90820 D21 -2.06632 -0.00071 0.00215 -0.15328 -0.15114 -2.21747 D22 -3.11155 0.00114 -0.00811 -0.12908 -0.13720 3.03443 D23 0.06489 0.00029 -0.00194 -0.15419 -0.15613 -0.09124 D24 -1.04590 -0.00120 -0.00543 -0.14306 -0.14848 -1.19438 D25 2.13054 -0.00205 0.00074 -0.16818 -0.16740 1.96314 D26 -0.02225 0.00027 -0.00396 0.03454 0.03059 0.00834 D27 3.09767 0.00134 -0.00435 0.04780 0.04346 3.14113 D28 -3.12774 -0.00059 0.00243 0.00859 0.01101 -3.11672 D29 -0.00782 0.00048 0.00204 0.02185 0.02388 0.01607 Item Value Threshold Converged? Maximum Force 0.012898 0.000450 NO RMS Force 0.002503 0.000300 NO Maximum Displacement 0.384767 0.001800 NO RMS Displacement 0.120660 0.001200 NO Predicted change in Energy=-8.345678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.547356 2.919700 1.504628 2 1 0 -4.490614 2.692863 1.039875 3 1 0 -3.546972 3.781285 2.145421 4 6 0 -2.474176 2.190066 1.310651 5 1 0 -1.559792 2.451607 1.821624 6 6 0 -2.386927 0.973969 0.435436 7 1 0 -1.747433 1.185629 -0.421154 8 1 0 -3.367563 0.714256 0.043807 9 6 0 -1.809252 -0.219252 1.208121 10 1 0 -0.791276 0.005324 1.517575 11 1 0 -1.757541 -1.081326 0.543550 12 6 0 -2.660577 -0.552163 2.398466 13 1 0 -3.710571 -0.686097 2.185937 14 6 0 -2.237343 -0.670208 3.634850 15 1 0 -1.206997 -0.525319 3.907947 16 1 0 -2.897756 -0.910715 4.446611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075726 0.000000 3 H 1.073752 1.815862 0.000000 4 C 1.312138 2.095745 2.092776 0.000000 5 H 2.066399 3.042869 2.412835 1.079627 0.000000 6 C 2.505122 2.783064 3.485797 1.500835 2.188397 7 H 3.155212 3.454186 4.069776 2.129836 2.582240 8 H 2.651473 2.483603 3.722316 2.140339 3.073606 9 C 3.600270 3.962124 4.461222 2.501490 2.751746 10 H 4.011201 4.597408 4.716559 2.765514 2.582124 11 H 4.487239 4.686206 5.423379 3.435697 3.762206 12 C 3.693123 3.965476 4.430407 2.955995 3.250709 13 H 3.673227 3.652300 4.470561 3.250709 3.821487 14 C 4.375091 4.808469 4.873328 3.693123 3.673227 15 H 4.808469 5.418918 5.208534 3.965476 3.652300 16 H 4.873328 5.208533 5.266101 4.430407 4.470561 6 7 8 9 10 6 C 0.000000 7 H 1.089725 0.000000 8 H 1.087415 1.750201 0.000000 9 C 1.534447 2.152220 2.157637 0.000000 10 H 2.157637 2.462931 3.051529 1.087415 0.000000 11 H 2.152220 2.463705 2.462931 1.089725 1.750201 12 C 2.501490 3.435697 2.765514 1.500835 2.140339 13 H 2.751746 3.762206 2.582124 2.188397 3.073606 14 C 3.600270 4.487239 4.011201 2.505122 2.651473 15 H 3.962124 4.686206 4.597408 2.783064 2.483603 16 H 4.461222 5.423379 4.716559 3.485797 3.722316 11 12 13 14 15 11 H 0.000000 12 C 2.129836 0.000000 13 H 2.582240 1.079627 0.000000 14 C 3.155212 1.312138 2.066399 0.000000 15 H 3.454186 2.095745 3.042869 1.075726 0.000000 16 H 4.069777 2.092776 2.412835 1.073752 1.815862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.180900 -0.974307 0.170388 2 1 0 2.423068 -0.861356 1.212397 3 1 0 2.614582 -1.830357 -0.311319 4 6 0 1.402541 -0.131336 -0.466215 5 1 0 1.174924 -0.307221 -1.506816 6 6 0 0.756454 1.085985 0.128098 7 1 0 1.191404 1.982469 -0.313076 8 1 0 0.944902 1.134414 1.197964 9 6 0 -0.756454 1.085985 -0.128098 10 1 0 -0.944902 1.134414 -1.197964 11 1 0 -1.191404 1.982469 0.313076 12 6 0 -1.402541 -0.131336 0.466215 13 1 0 -1.174924 -0.307221 1.506816 14 6 0 -2.180900 -0.974307 -0.170388 15 1 0 -2.423068 -0.861356 -1.212397 16 1 0 -2.614581 -1.830358 0.311319 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7716973 2.2432891 1.8137788 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 220.0083353579 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= 8.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 -0.005151 0.000000 Ang= 0.59 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=4723129. 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) = -231.691006711 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.006722341 0.003062722 0.000273676 2 1 0.001212994 -0.000819718 -0.000954667 3 1 0.001468649 -0.000499955 0.000309125 4 6 0.004914412 0.003450577 0.003038958 5 1 -0.001074072 -0.000023831 -0.001789412 6 6 -0.002464033 0.002089742 -0.008305496 7 1 -0.000589875 -0.000260370 0.001588382 8 1 0.000768133 0.001342565 0.001143020 9 6 0.006580062 -0.005962882 -0.000752815 10 1 -0.001663006 -0.000500495 0.000826373 11 1 -0.000551652 0.001334535 0.000923824 12 6 -0.006406673 -0.002046384 0.000245114 13 1 0.001932001 -0.000783463 -0.000098668 14 6 0.003688595 -0.000208001 0.006402810 15 1 0.000001295 -0.000322906 -0.001717674 16 1 -0.001094491 0.000147865 -0.001132549 ------------------------------------------------------------------- Cartesian Forces: Max 0.008305496 RMS 0.002857075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009787602 RMS 0.002107397 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 10 11 DE= -5.14D-04 DEPred=-8.35D-04 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 3.3941D+00 1.6474D+00 Trust test= 6.15D-01 RLast= 5.49D-01 DXMaxT set to 2.02D+00 ITU= 1 1 -1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00237 0.00344 0.01259 0.01913 Eigenvalues --- 0.02681 0.02682 0.02708 0.04026 0.04089 Eigenvalues --- 0.04203 0.05345 0.05476 0.08946 0.09021 Eigenvalues --- 0.12604 0.13542 0.14504 0.15559 0.15999 Eigenvalues --- 0.16000 0.16000 0.16013 0.20327 0.21904 Eigenvalues --- 0.21918 0.22000 0.28109 0.28519 0.35262 Eigenvalues --- 0.37108 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37251 0.37361 0.51552 Eigenvalues --- 0.53930 0.64966 RFO step: Lambda=-2.07527870D-03 EMin= 3.63846647D-04 Quartic linear search produced a step of -0.17242. Iteration 1 RMS(Cart)= 0.12595472 RMS(Int)= 0.00725613 Iteration 2 RMS(Cart)= 0.00916666 RMS(Int)= 0.00006112 Iteration 3 RMS(Cart)= 0.00004147 RMS(Int)= 0.00005506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03283 -0.00048 -0.00016 -0.00373 -0.00389 2.02894 R2 2.02910 -0.00022 -0.00013 -0.00138 -0.00152 2.02758 R3 2.47958 0.00422 0.00141 0.00058 0.00199 2.48157 R4 2.04020 -0.00176 0.00024 -0.02045 -0.02021 2.01999 R5 2.83617 0.00471 0.00026 0.03560 0.03586 2.87202 R6 2.05928 -0.00165 -0.00051 -0.00979 -0.01030 2.04898 R7 2.05492 -0.00143 -0.00047 -0.00926 -0.00972 2.04519 R8 2.89968 0.00979 0.00026 0.07456 0.07482 2.97450 R9 2.05492 -0.00143 -0.00047 -0.00926 -0.00972 2.04519 R10 2.05928 -0.00165 -0.00051 -0.00979 -0.01030 2.04898 R11 2.83617 0.00471 0.00026 0.03560 0.03586 2.87202 R12 2.04020 -0.00176 0.00024 -0.02045 -0.02021 2.01999 R13 2.47958 0.00422 0.00141 0.00058 0.00199 2.48157 R14 2.03283 -0.00048 -0.00016 -0.00373 -0.00389 2.02894 R15 2.02910 -0.00022 -0.00013 -0.00138 -0.00152 2.02758 A1 2.01235 0.00212 0.00219 0.02712 0.02926 2.04161 A2 2.13654 -0.00108 -0.00138 -0.01361 -0.01504 2.12150 A3 2.13426 -0.00104 -0.00084 -0.01335 -0.01425 2.12001 A4 2.08063 0.00127 0.00074 0.01321 0.01396 2.09458 A5 2.19484 -0.00195 -0.00241 -0.01069 -0.01310 2.18174 A6 2.00761 0.00068 0.00160 -0.00242 -0.00081 2.00680 A7 1.91253 -0.00173 0.00147 -0.00731 -0.00582 1.90672 A8 1.92956 -0.00221 -0.00013 -0.03135 -0.03153 1.89803 A9 1.93727 0.00520 -0.00050 0.00303 0.00247 1.93974 A10 1.86764 0.00098 0.00091 0.02919 0.02999 1.89764 A11 1.90280 -0.00166 -0.00276 0.00978 0.00698 1.90978 A12 1.91255 -0.00076 0.00101 -0.00193 -0.00113 1.91142 A13 1.91255 -0.00076 0.00101 -0.00193 -0.00113 1.91142 A14 1.90280 -0.00166 -0.00276 0.00978 0.00698 1.90978 A15 1.93727 0.00520 -0.00050 0.00303 0.00247 1.93974 A16 1.86764 0.00098 0.00091 0.02919 0.02999 1.89764 A17 1.92956 -0.00221 -0.00013 -0.03135 -0.03153 1.89803 A18 1.91254 -0.00173 0.00147 -0.00731 -0.00582 1.90672 A19 2.00761 0.00068 0.00160 -0.00242 -0.00081 2.00680 A20 2.19484 -0.00195 -0.00241 -0.01069 -0.01310 2.18174 A21 2.08063 0.00127 0.00074 0.01321 0.01396 2.09458 A22 2.13654 -0.00108 -0.00138 -0.01361 -0.01504 2.12150 A23 2.13426 -0.00104 -0.00084 -0.01335 -0.01425 2.12001 A24 2.01235 0.00212 0.00219 0.02712 0.02926 2.04161 D1 -3.11672 -0.00072 -0.00190 -0.01195 -0.01385 -3.13057 D2 0.00834 -0.00026 -0.00528 -0.00476 -0.01003 -0.00169 D3 0.01607 -0.00037 -0.00412 0.01213 0.00800 0.02407 D4 3.14113 0.00009 -0.00749 0.01931 0.01182 -3.13023 D5 1.96314 -0.00060 0.02886 0.07626 0.10513 2.06827 D6 -0.09124 0.00058 0.02692 0.06375 0.09075 -0.00049 D7 -2.21747 -0.00048 0.02606 0.08560 0.11159 -2.10587 D8 -1.19438 -0.00015 0.02560 0.08332 0.10891 -1.08546 D9 3.03443 0.00103 0.02366 0.07081 0.09453 3.12897 D10 0.90820 -0.00003 0.02280 0.09266 0.11537 1.02358 D11 -1.10003 0.00017 -0.00902 0.17571 0.16673 -0.93331 D12 -3.13875 0.00037 -0.00909 0.13610 0.12697 -3.01178 D13 1.03610 0.00033 -0.00882 0.13689 0.12807 1.16417 D14 1.00830 0.00022 -0.00929 0.17491 0.16563 1.17393 D15 -1.03041 0.00042 -0.00936 0.13530 0.12587 -0.90454 D16 -3.13875 0.00037 -0.00909 0.13610 0.12697 -3.01178 D17 3.04702 0.00002 -0.00922 0.21453 0.20539 -3.03078 D18 1.00830 0.00022 -0.00929 0.17491 0.16563 1.17393 D19 -1.10003 0.00017 -0.00902 0.17571 0.16673 -0.93331 D20 0.90820 -0.00003 0.02280 0.09266 0.11537 1.02358 D21 -2.21747 -0.00048 0.02606 0.08560 0.11159 -2.10587 D22 3.03443 0.00103 0.02366 0.07081 0.09453 3.12897 D23 -0.09124 0.00058 0.02692 0.06375 0.09075 -0.00049 D24 -1.19438 -0.00015 0.02560 0.08332 0.10891 -1.08546 D25 1.96314 -0.00060 0.02886 0.07626 0.10513 2.06827 D26 0.00834 -0.00026 -0.00527 -0.00476 -0.01003 -0.00169 D27 3.14113 0.00009 -0.00749 0.01931 0.01182 -3.13023 D28 -3.11672 -0.00072 -0.00190 -0.01195 -0.01385 -3.13057 D29 0.01607 -0.00037 -0.00412 0.01213 0.00800 0.02407 Item Value Threshold Converged? Maximum Force 0.009788 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.442233 0.001800 NO RMS Displacement 0.128052 0.001200 NO Predicted change in Energy=-1.403899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.501761 2.916811 1.576308 2 1 0 -4.475200 2.610802 1.242342 3 1 0 -3.449208 3.808441 2.170829 4 6 0 -2.422289 2.239245 1.259905 5 1 0 -1.466356 2.560535 1.614279 6 6 0 -2.401949 0.977444 0.412988 7 1 0 -1.815420 1.156562 -0.481188 8 1 0 -3.416231 0.738037 0.121055 9 6 0 -1.784983 -0.231429 1.210219 10 1 0 -0.814256 0.048962 1.598005 11 1 0 -1.662362 -1.077846 0.543742 12 6 0 -2.677602 -0.634148 2.372489 13 1 0 -3.671070 -0.920117 2.100720 14 6 0 -2.315466 -0.636711 3.634756 15 1 0 -1.327318 -0.344542 3.936353 16 1 0 -2.990676 -0.942428 4.410545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073666 0.000000 3 H 1.072950 1.830051 0.000000 4 C 1.313189 2.086339 2.084880 0.000000 5 H 2.066699 3.032162 2.408054 1.068932 0.000000 6 C 2.514765 2.766597 3.493036 1.519810 2.196499 7 H 3.189908 3.487091 4.090834 2.138199 2.546364 8 H 2.621475 2.426098 3.691889 2.130381 3.058305 9 C 3.604547 3.913640 4.473586 2.552030 2.838987 10 H 3.930357 4.482414 4.626530 2.738141 2.594898 11 H 4.517395 4.691079 5.451242 3.477566 3.797668 12 C 3.731279 3.877923 4.513606 3.091830 3.499713 13 H 3.876298 3.721670 4.734279 3.499713 4.148774 14 C 4.274578 4.575416 4.815374 3.731280 3.876298 15 H 4.575416 5.089294 4.986659 3.877923 3.721670 16 H 4.815375 4.986659 5.272318 4.513606 4.734280 6 7 8 9 10 6 C 0.000000 7 H 1.084274 0.000000 8 H 1.082270 1.760811 0.000000 9 C 1.574038 2.188219 2.187947 0.000000 10 H 2.187947 2.559717 3.070257 1.082270 0.000000 11 H 2.188219 2.463024 2.559717 1.084274 1.760811 12 C 2.552030 3.477567 2.738142 1.519810 2.130381 13 H 2.838987 3.797668 2.594898 2.196499 3.058305 14 C 3.604547 4.517396 3.930357 2.514765 2.621475 15 H 3.913640 4.691079 4.482414 2.766597 2.426098 16 H 4.473586 5.451242 4.626531 3.493036 3.691889 11 12 13 14 15 11 H 0.000000 12 C 2.138199 0.000000 13 H 2.546364 1.068932 0.000000 14 C 3.189908 1.313189 2.066699 0.000000 15 H 3.487091 2.086339 3.032162 1.073666 0.000000 16 H 4.090834 2.084880 2.408054 1.072950 1.830051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.128098 -1.019761 0.197999 2 1 0 2.205830 -1.000685 1.268678 3 1 0 2.617724 -1.827342 -0.311217 4 6 0 1.475795 -0.089385 -0.460307 5 1 0 1.405348 -0.138068 -1.525804 6 6 0 0.767004 1.094713 0.176365 7 1 0 1.218530 2.014471 -0.178346 8 1 0 0.891121 1.038222 1.250009 9 6 0 -0.767004 1.094713 -0.176365 10 1 0 -0.891121 1.038222 -1.250009 11 1 0 -1.218529 2.014471 0.178346 12 6 0 -1.475795 -0.089385 0.460307 13 1 0 -1.405348 -0.138068 1.525804 14 6 0 -2.128098 -1.019761 -0.197999 15 1 0 -2.205830 -1.000685 -1.268678 16 1 0 -2.617724 -1.827342 0.311217 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5440130 2.2422028 1.8027516 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 218.5854610676 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= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.000000 0.014097 0.000000 Ang= 1.62 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=4722957. 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) = -231.690824900 A.U. after 12 cycles NFock= 12 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 -0.000601385 0.001385993 -0.001178285 2 1 -0.001019560 0.000781662 0.000434782 3 1 -0.001282188 -0.000196421 0.000788706 4 6 -0.000278595 -0.008726647 -0.004829639 5 1 0.005145391 0.002605265 0.001618891 6 6 0.002035458 -0.000977117 0.012462848 7 1 0.000484355 -0.001344901 -0.000885738 8 1 -0.000242253 -0.002244344 -0.002757403 9 6 -0.009309531 0.007821946 0.003545520 10 1 0.002601677 0.000024143 -0.002435100 11 1 0.000615175 0.000310248 -0.001534041 12 6 0.005795790 0.003535044 -0.007312277 13 1 -0.005403648 -0.002362249 -0.001050523 14 6 0.000805736 -0.001578290 0.000728551 15 1 0.000213483 -0.000023158 0.001339189 16 1 0.000440095 0.000988825 0.001064519 ------------------------------------------------------------------- Cartesian Forces: Max 0.012462848 RMS 0.003646936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011220509 RMS 0.002193011 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 10 12 11 DE= 1.82D-04 DEPred=-1.40D-03 R=-1.30D-01 Trust test=-1.30D-01 RLast= 6.05D-01 DXMaxT set to 1.01D+00 ITU= -1 1 1 -1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00237 0.00347 0.01269 0.01891 Eigenvalues --- 0.02681 0.02682 0.02766 0.04129 0.04151 Eigenvalues --- 0.04527 0.05343 0.06043 0.08961 0.09555 Eigenvalues --- 0.12579 0.13450 0.13743 0.15761 0.15999 Eigenvalues --- 0.16000 0.16000 0.16013 0.19526 0.21990 Eigenvalues --- 0.22000 0.27637 0.28519 0.28534 0.36086 Eigenvalues --- 0.37160 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37255 0.37552 0.47992 Eigenvalues --- 0.53930 0.61354 RFO step: Lambda=-3.31649733D-04 EMin= 8.40336163D-04 Quartic linear search produced a step of -0.55051. Iteration 1 RMS(Cart)= 0.11565166 RMS(Int)= 0.00548565 Iteration 2 RMS(Cart)= 0.00717728 RMS(Int)= 0.00005021 Iteration 3 RMS(Cart)= 0.00002269 RMS(Int)= 0.00004816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02894 0.00057 0.00214 -0.00057 0.00158 2.03051 R2 2.02758 0.00021 0.00083 -0.00031 0.00052 2.02811 R3 2.48157 0.00341 -0.00109 0.00753 0.00644 2.48801 R4 2.01999 0.00592 0.01113 0.00333 0.01445 2.03444 R5 2.87202 -0.00524 -0.01974 0.00351 -0.01623 2.85580 R6 2.04898 0.00077 0.00567 -0.00263 0.00304 2.05203 R7 2.04519 0.00147 0.00535 -0.00148 0.00387 2.04907 R8 2.97450 -0.01122 -0.04119 0.00051 -0.04068 2.93382 R9 2.04519 0.00147 0.00535 -0.00148 0.00387 2.04907 R10 2.04898 0.00077 0.00567 -0.00263 0.00305 2.05203 R11 2.87202 -0.00524 -0.01974 0.00351 -0.01623 2.85580 R12 2.01999 0.00592 0.01113 0.00333 0.01445 2.03444 R13 2.48157 0.00341 -0.00109 0.00753 0.00644 2.48801 R14 2.02894 0.00057 0.00214 -0.00057 0.00158 2.03051 R15 2.02758 0.00021 0.00083 -0.00031 0.00052 2.02811 A1 2.04161 -0.00165 -0.01611 0.00692 -0.00920 2.03241 A2 2.12150 0.00085 0.00828 -0.00329 0.00498 2.12648 A3 2.12001 0.00081 0.00785 -0.00356 0.00427 2.12428 A4 2.09458 -0.00012 -0.00768 0.00466 -0.00304 2.09154 A5 2.18174 -0.00085 0.00721 -0.01085 -0.00366 2.17808 A6 2.00680 0.00097 0.00045 0.00634 0.00677 2.01356 A7 1.90672 0.00035 0.00320 -0.00310 0.00017 1.90689 A8 1.89803 0.00170 0.01736 0.00275 0.01999 1.91802 A9 1.93974 0.00078 -0.00136 0.01035 0.00891 1.94865 A10 1.89764 -0.00054 -0.01651 -0.00193 -0.01842 1.87922 A11 1.90978 -0.00143 -0.00384 -0.01164 -0.01548 1.89430 A12 1.91142 -0.00086 0.00062 0.00341 0.00386 1.91528 A13 1.91142 -0.00086 0.00062 0.00341 0.00386 1.91528 A14 1.90978 -0.00143 -0.00384 -0.01164 -0.01548 1.89430 A15 1.93974 0.00078 -0.00136 0.01035 0.00891 1.94865 A16 1.89764 -0.00054 -0.01651 -0.00193 -0.01842 1.87922 A17 1.89803 0.00170 0.01736 0.00275 0.01999 1.91802 A18 1.90672 0.00035 0.00320 -0.00310 0.00017 1.90689 A19 2.00680 0.00097 0.00045 0.00634 0.00677 2.01356 A20 2.18174 -0.00085 0.00721 -0.01085 -0.00366 2.17808 A21 2.09458 -0.00012 -0.00768 0.00466 -0.00304 2.09154 A22 2.12150 0.00085 0.00828 -0.00329 0.00498 2.12648 A23 2.12001 0.00081 0.00785 -0.00356 0.00427 2.12428 A24 2.04161 -0.00165 -0.01611 0.00692 -0.00920 2.03241 D1 -3.13057 -0.00010 0.00763 -0.01420 -0.00655 -3.13713 D2 -0.00169 0.00017 0.00552 0.00156 0.00705 0.00536 D3 0.02407 -0.00091 -0.00441 -0.02136 -0.02574 -0.00168 D4 -3.13023 -0.00065 -0.00651 -0.00560 -0.01214 3.14082 D5 2.06827 0.00037 -0.05787 -0.02521 -0.08313 1.98514 D6 -0.00049 -0.00017 -0.04996 -0.02271 -0.07262 -0.07310 D7 -2.10587 -0.00069 -0.06143 -0.03518 -0.09668 -2.20255 D8 -1.08546 0.00062 -0.05996 -0.01016 -0.07012 -1.15559 D9 3.12897 0.00008 -0.05204 -0.00765 -0.05961 3.06935 D10 1.02358 -0.00044 -0.06351 -0.02013 -0.08367 0.93991 D11 -0.93331 -0.00076 -0.09178 -0.04242 -0.13419 -1.06749 D12 -3.01178 0.00128 -0.06990 -0.03512 -0.10500 -3.11678 D13 1.16417 0.00129 -0.07050 -0.03020 -0.10064 1.06353 D14 1.17393 -0.00077 -0.09118 -0.04734 -0.13855 1.03538 D15 -0.90454 0.00127 -0.06929 -0.04004 -0.10937 -1.01391 D16 -3.01178 0.00128 -0.06990 -0.03512 -0.10500 -3.11678 D17 -3.03078 -0.00280 -0.11307 -0.05464 -0.16774 3.08467 D18 1.17393 -0.00077 -0.09118 -0.04734 -0.13855 1.03538 D19 -0.93331 -0.00076 -0.09178 -0.04242 -0.13419 -1.06749 D20 1.02358 -0.00044 -0.06351 -0.02013 -0.08367 0.93991 D21 -2.10587 -0.00069 -0.06143 -0.03518 -0.09668 -2.20255 D22 3.12897 0.00008 -0.05204 -0.00765 -0.05961 3.06935 D23 -0.00049 -0.00017 -0.04996 -0.02271 -0.07262 -0.07310 D24 -1.08546 0.00062 -0.05996 -0.01016 -0.07012 -1.15559 D25 2.06827 0.00037 -0.05787 -0.02521 -0.08313 1.98514 D26 -0.00169 0.00017 0.00552 0.00156 0.00705 0.00536 D27 -3.13023 -0.00065 -0.00651 -0.00560 -0.01214 3.14082 D28 -3.13057 -0.00010 0.00763 -0.01420 -0.00655 -3.13713 D29 0.02407 -0.00091 -0.00441 -0.02136 -0.02574 -0.00168 Item Value Threshold Converged? Maximum Force 0.011221 0.000450 NO RMS Force 0.002193 0.000300 NO Maximum Displacement 0.392644 0.001800 NO RMS Displacement 0.115330 0.001200 NO Predicted change in Energy=-5.590220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.548498 2.943531 1.493200 2 1 0 -4.486057 2.688214 1.034564 3 1 0 -3.544476 3.814816 2.119828 4 6 0 -2.463187 2.222894 1.302905 5 1 0 -1.541484 2.505976 1.781813 6 6 0 -2.390137 0.985739 0.438092 7 1 0 -1.749690 1.183324 -0.416270 8 1 0 -3.376583 0.740830 0.060342 9 6 0 -1.812025 -0.225392 1.218633 10 1 0 -0.803185 -0.001555 1.547101 11 1 0 -1.758505 -1.075990 0.545755 12 6 0 -2.672415 -0.584194 2.408079 13 1 0 -3.712603 -0.755783 2.189926 14 6 0 -2.235730 -0.694482 3.645242 15 1 0 -1.205425 -0.526437 3.899769 16 1 0 -2.892147 -0.951872 4.454367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074501 0.000000 3 H 1.073227 1.825817 0.000000 4 C 1.316597 2.092972 2.090637 0.000000 5 H 2.074333 3.043370 2.416463 1.076580 0.000000 6 C 2.507589 2.765336 3.487752 1.511222 2.199300 7 H 3.159131 3.443445 4.071584 2.131982 2.573777 8 H 2.633350 2.443839 3.703925 2.138871 3.073563 9 C 3.623920 3.958968 4.487406 2.534801 2.801916 10 H 4.026559 4.589237 4.733643 2.786290 2.624478 11 H 4.500919 4.674153 5.439428 3.457237 3.795447 12 C 3.748248 3.985536 4.493870 3.024058 3.349681 13 H 3.767928 3.714055 4.574227 3.349681 3.939465 14 C 4.426035 4.829311 4.936950 3.748248 3.767928 15 H 4.829311 5.413495 5.242693 3.985535 3.714055 16 H 4.936950 5.242693 5.347609 4.493870 4.574227 6 7 8 9 10 6 C 0.000000 7 H 1.085885 0.000000 8 H 1.084320 1.752067 0.000000 9 C 1.552512 2.158999 2.173261 0.000000 10 H 2.173261 2.480854 3.063325 1.084320 0.000000 11 H 2.158999 2.455620 2.480854 1.085885 1.752067 12 C 2.534801 3.457237 2.786290 1.511222 2.138871 13 H 2.801916 3.795447 2.624478 2.199300 3.073563 14 C 3.623920 4.500919 4.026559 2.507589 2.633350 15 H 3.958968 4.674153 4.589237 2.765336 2.443839 16 H 4.487406 5.439428 4.733643 3.487752 3.703925 11 12 13 14 15 11 H 0.000000 12 C 2.131982 0.000000 13 H 2.573777 1.076580 0.000000 14 C 3.159131 1.316597 2.074333 0.000000 15 H 3.443445 2.092972 3.043370 1.074501 0.000000 16 H 4.071584 2.090637 2.416463 1.073227 1.825817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.205412 -0.971903 0.183316 2 1 0 2.410538 -0.851613 1.231174 3 1 0 2.657131 -1.818052 -0.298138 4 6 0 1.435565 -0.130643 -0.474746 5 1 0 1.248260 -0.284316 -1.523710 6 6 0 0.764924 1.080018 0.132157 7 1 0 1.190180 1.980084 -0.301645 8 1 0 0.952075 1.109063 1.199810 9 6 0 -0.764924 1.080018 -0.132157 10 1 0 -0.952075 1.109063 -1.199810 11 1 0 -1.190180 1.980084 0.301645 12 6 0 -1.435565 -0.130643 0.474746 13 1 0 -1.248260 -0.284316 1.523710 14 6 0 -2.205412 -0.971903 -0.183316 15 1 0 -2.410538 -0.851613 -1.231174 16 1 0 -2.657131 -1.818052 0.298138 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7853788 2.1817833 1.7809657 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 218.7377758639 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= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002809 0.000000 Ang= 0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000000 -0.011250 0.000000 Ang= 1.29 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) = -231.691588212 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.001473630 -0.000708478 0.000306577 2 1 -0.000095605 0.000094672 0.000090883 3 1 -0.000240497 0.000207424 -0.000214446 4 6 -0.001314555 -0.000222407 -0.001275357 5 1 -0.000044259 0.000054701 0.000039164 6 6 0.001302631 0.000888055 0.002525421 7 1 0.000234268 -0.000231365 -0.000739810 8 1 -0.000147717 -0.000299884 -0.000108842 9 6 -0.002815792 0.000535809 0.000804653 10 1 0.000258881 0.000195277 -0.000135805 11 1 0.000384012 -0.000350429 -0.000620866 12 6 0.001820286 -0.000253478 0.000162376 13 1 -0.000009814 -0.000003816 0.000079836 14 6 -0.001038003 0.000298555 -0.001265274 15 1 -0.000018741 0.000012928 0.000160762 16 1 0.000251275 -0.000217565 0.000190728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815792 RMS 0.000816339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001317111 RMS 0.000449397 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 DE= -5.82D-04 DEPred=-5.59D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.6971D+00 4.5916D-01 Trust test= 1.04D+00 RLast= 1.53D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 1 -1 0 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00237 0.00340 0.01263 0.01933 Eigenvalues --- 0.02681 0.02681 0.02809 0.04050 0.04052 Eigenvalues --- 0.04621 0.05345 0.05977 0.09035 0.09348 Eigenvalues --- 0.12659 0.13561 0.14127 0.15885 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.19930 0.21960 Eigenvalues --- 0.22000 0.27678 0.28519 0.29896 0.35265 Eigenvalues --- 0.37178 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37951 0.41695 Eigenvalues --- 0.53930 0.64028 RFO step: Lambda=-1.50334707D-04 EMin= 9.37900477D-04 Quartic linear search produced a step of -0.06244. Iteration 1 RMS(Cart)= 0.07226665 RMS(Int)= 0.00212608 Iteration 2 RMS(Cart)= 0.00308755 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03051 0.00002 0.00014 -0.00028 -0.00013 2.03038 R2 2.02811 0.00004 0.00006 -0.00003 0.00003 2.02814 R3 2.48801 -0.00113 -0.00053 -0.00057 -0.00109 2.48691 R4 2.03444 -0.00001 0.00036 0.00027 0.00063 2.03507 R5 2.85580 -0.00106 -0.00123 -0.00225 -0.00348 2.85232 R6 2.05203 0.00068 0.00045 0.00071 0.00117 2.05319 R7 2.04907 0.00024 0.00037 0.00015 0.00051 2.04958 R8 2.93382 -0.00092 -0.00213 -0.00360 -0.00573 2.92809 R9 2.04907 0.00024 0.00037 0.00015 0.00051 2.04958 R10 2.05203 0.00068 0.00045 0.00071 0.00117 2.05319 R11 2.85580 -0.00106 -0.00123 -0.00225 -0.00348 2.85232 R12 2.03444 -0.00001 0.00036 0.00027 0.00063 2.03507 R13 2.48801 -0.00113 -0.00053 -0.00057 -0.00109 2.48691 R14 2.03051 0.00002 0.00014 -0.00028 -0.00013 2.03038 R15 2.02811 0.00004 0.00006 -0.00003 0.00003 2.02814 A1 2.03241 -0.00031 -0.00125 0.00057 -0.00068 2.03173 A2 2.12648 0.00001 0.00063 -0.00124 -0.00061 2.12586 A3 2.12428 0.00031 0.00062 0.00069 0.00131 2.12560 A4 2.09154 -0.00032 -0.00068 0.00039 -0.00029 2.09125 A5 2.17808 0.00048 0.00105 0.00167 0.00272 2.18080 A6 2.01356 -0.00016 -0.00037 -0.00206 -0.00243 2.01113 A7 1.90689 -0.00028 0.00035 0.00294 0.00328 1.91017 A8 1.91802 -0.00013 0.00072 0.00249 0.00320 1.92122 A9 1.94865 0.00132 -0.00071 -0.00171 -0.00242 1.94623 A10 1.87922 0.00010 -0.00072 0.00154 0.00080 1.88002 A11 1.89430 -0.00041 0.00053 -0.00204 -0.00150 1.89280 A12 1.91528 -0.00063 -0.00017 -0.00312 -0.00329 1.91198 A13 1.91528 -0.00063 -0.00017 -0.00312 -0.00329 1.91198 A14 1.89430 -0.00041 0.00053 -0.00204 -0.00150 1.89280 A15 1.94865 0.00132 -0.00071 -0.00171 -0.00242 1.94623 A16 1.87922 0.00010 -0.00072 0.00154 0.00080 1.88002 A17 1.91802 -0.00013 0.00072 0.00249 0.00320 1.92122 A18 1.90689 -0.00028 0.00035 0.00294 0.00328 1.91017 A19 2.01356 -0.00016 -0.00037 -0.00206 -0.00243 2.01113 A20 2.17808 0.00048 0.00105 0.00167 0.00272 2.18080 A21 2.09154 -0.00032 -0.00068 0.00039 -0.00029 2.09125 A22 2.12648 0.00001 0.00063 -0.00124 -0.00061 2.12586 A23 2.12428 0.00031 0.00062 0.00069 0.00131 2.12560 A24 2.03241 -0.00031 -0.00125 0.00057 -0.00068 2.03173 D1 -3.13713 0.00002 0.00127 -0.00224 -0.00097 -3.13810 D2 0.00536 0.00005 0.00019 -0.00495 -0.00477 0.00060 D3 -0.00168 0.00018 0.00111 0.00298 0.00409 0.00242 D4 3.14082 0.00021 0.00002 0.00027 0.00029 3.14111 D5 1.98514 -0.00005 -0.00137 0.03808 0.03671 2.02185 D6 -0.07310 0.00007 -0.00113 0.03300 0.03186 -0.04124 D7 -2.20255 0.00008 -0.00093 0.03639 0.03546 -2.16709 D8 -1.15559 -0.00002 -0.00242 0.03548 0.03306 -1.12252 D9 3.06935 0.00010 -0.00218 0.03040 0.02822 3.09757 D10 0.93991 0.00011 -0.00198 0.03379 0.03182 0.97172 D11 -1.06749 -0.00009 -0.00203 0.09910 0.09707 -0.97043 D12 -3.11678 0.00039 -0.00137 0.10019 0.09882 -3.01797 D13 1.06353 0.00018 -0.00171 0.09894 0.09723 1.16076 D14 1.03538 0.00011 -0.00169 0.10035 0.09865 1.13403 D15 -1.01391 0.00059 -0.00103 0.10144 0.10041 -0.91351 D16 -3.11678 0.00039 -0.00137 0.10019 0.09882 -3.01797 D17 3.08467 -0.00037 -0.00235 0.09925 0.09690 -3.10161 D18 1.03538 0.00011 -0.00169 0.10035 0.09865 1.13403 D19 -1.06749 -0.00009 -0.00203 0.09910 0.09707 -0.97043 D20 0.93991 0.00011 -0.00198 0.03379 0.03182 0.97172 D21 -2.20255 0.00008 -0.00093 0.03639 0.03546 -2.16709 D22 3.06935 0.00010 -0.00218 0.03040 0.02822 3.09757 D23 -0.07310 0.00007 -0.00113 0.03300 0.03186 -0.04124 D24 -1.15559 -0.00002 -0.00242 0.03548 0.03306 -1.12252 D25 1.98514 -0.00005 -0.00137 0.03808 0.03671 2.02185 D26 0.00536 0.00005 0.00019 -0.00495 -0.00477 0.00060 D27 3.14082 0.00021 0.00002 0.00027 0.00029 3.14111 D28 -3.13713 0.00002 0.00127 -0.00224 -0.00097 -3.13810 D29 -0.00168 0.00018 0.00111 0.00298 0.00409 0.00242 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.214862 0.001800 NO RMS Displacement 0.072510 0.001200 NO Predicted change in Energy=-8.901523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.516643 2.943822 1.528279 2 1 0 -4.481944 2.664212 1.148264 3 1 0 -3.479120 3.832664 2.128617 4 6 0 -2.438382 2.234025 1.272453 5 1 0 -1.487141 2.541993 1.672497 6 6 0 -2.409087 0.975458 0.439755 7 1 0 -1.809301 1.144513 -0.450282 8 1 0 -3.412422 0.718604 0.117752 9 6 0 -1.796920 -0.211493 1.225432 10 1 0 -0.809337 0.060182 1.582100 11 1 0 -1.683509 -1.051656 0.545909 12 6 0 -2.673040 -0.618077 2.385319 13 1 0 -3.689360 -0.864807 2.128496 14 6 0 -2.281144 -0.682014 3.640005 15 1 0 -1.275977 -0.439917 3.932286 16 1 0 -2.948819 -0.977893 4.426465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074430 0.000000 3 H 1.073245 1.825385 0.000000 4 C 1.316019 2.092039 2.090884 0.000000 5 H 2.073920 3.042795 2.416993 1.076912 0.000000 6 C 2.507195 2.765975 3.487242 1.509383 2.196286 7 H 3.172890 3.465235 4.082299 2.133212 2.561821 8 H 2.636673 2.447698 3.707478 2.139763 3.073871 9 C 3.606269 3.935098 4.472219 2.528685 2.806692 10 H 3.955728 4.522967 4.653820 2.734093 2.574291 11 H 4.504362 4.690602 5.439280 3.448681 3.771217 12 C 3.759430 3.946627 4.530426 3.070509 3.449712 13 H 3.859501 3.747402 4.702173 3.449712 4.082155 14 C 4.374075 4.716940 4.909354 3.759430 3.859501 15 H 4.716940 5.259717 5.134394 3.946627 3.747402 16 H 4.909354 5.134395 5.357498 4.530426 4.702174 6 7 8 9 10 6 C 0.000000 7 H 1.086502 0.000000 8 H 1.084593 1.753299 0.000000 9 C 1.549480 2.155672 2.168382 0.000000 10 H 2.168382 2.511230 3.058413 1.084593 0.000000 11 H 2.155672 2.414824 2.511230 1.086502 1.753299 12 C 2.528685 3.448681 2.734093 1.509383 2.139763 13 H 2.806692 3.771217 2.574291 2.196286 3.073871 14 C 3.606269 4.504362 3.955728 2.507195 2.636673 15 H 3.935098 4.690602 4.522967 2.765975 2.447698 16 H 4.472220 5.439280 4.653820 3.487242 3.707478 11 12 13 14 15 11 H 0.000000 12 C 2.133212 0.000000 13 H 2.561821 1.076912 0.000000 14 C 3.172890 1.316019 2.073920 0.000000 15 H 3.465235 2.092039 3.042795 1.074430 0.000000 16 H 4.082299 2.090884 2.416993 1.073245 1.825385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.178915 -0.991400 0.188307 2 1 0 2.312065 -0.939695 1.253200 3 1 0 2.660301 -1.808698 -0.313833 4 6 0 1.463088 -0.101193 -0.465166 5 1 0 1.348032 -0.185599 -1.532582 6 6 0 0.756476 1.073121 0.167229 7 1 0 1.190328 1.998128 -0.202395 8 1 0 0.890261 1.052691 1.243345 9 6 0 -0.756476 1.073121 -0.167229 10 1 0 -0.890261 1.052691 -1.243345 11 1 0 -1.190328 1.998128 0.202395 12 6 0 -1.463088 -0.101193 0.465166 13 1 0 -1.348032 -0.185599 1.532582 14 6 0 -2.178915 -0.991400 -0.188307 15 1 0 -2.312065 -0.939695 -1.253200 16 1 0 -2.660302 -1.808698 0.313833 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7303126 2.1951800 1.7894494 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 218.8564757497 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= 8.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.006785 0.000000 Ang= 0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691609902 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000871547 -0.000151505 -0.000176946 2 1 -0.000148560 0.000041111 0.000160252 3 1 -0.000177378 0.000042227 -0.000002148 4 6 -0.001039553 0.000049762 -0.000740407 5 1 -0.000153675 0.000152705 -0.000038072 6 6 0.001027017 0.001021137 0.000945225 7 1 -0.000101578 0.000395959 -0.000278569 8 1 0.000017805 0.000156709 -0.000465353 9 6 -0.001625663 -0.000457816 0.000372238 10 1 0.000248061 -0.000406885 -0.000119748 11 1 0.000142860 -0.000434805 0.000187719 12 6 0.001200969 -0.000201653 0.000385169 13 1 0.000090193 -0.000092973 0.000177783 14 6 -0.000454373 -0.000241046 -0.000741147 15 1 -0.000011920 0.000109894 0.000192926 16 1 0.000114249 0.000017179 0.000141077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625663 RMS 0.000502218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001670635 RMS 0.000430756 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 Swapping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 DE= -2.17D-05 DEPred=-8.90D-05 R= 2.44D-01 Trust test= 2.44D-01 RLast= 3.16D-01 DXMaxT set to 1.01D+00 ITU= 0 1 -1 1 1 -1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00186 0.00237 0.00411 0.01264 0.01934 Eigenvalues --- 0.02681 0.02681 0.02840 0.03950 0.04070 Eigenvalues --- 0.04748 0.05359 0.05706 0.08999 0.09079 Eigenvalues --- 0.12641 0.13376 0.13939 0.15683 0.16000 Eigenvalues --- 0.16000 0.16000 0.16080 0.19563 0.21959 Eigenvalues --- 0.22000 0.26252 0.28519 0.28606 0.33397 Eigenvalues --- 0.37146 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37272 0.37738 0.38721 Eigenvalues --- 0.53930 0.66000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.55653267D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58127 0.41873 Iteration 1 RMS(Cart)= 0.02809882 RMS(Int)= 0.00029256 Iteration 2 RMS(Cart)= 0.00060428 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 0.00007 0.00006 -0.00007 -0.00001 2.03037 R2 2.02814 0.00003 -0.00001 0.00003 0.00002 2.02816 R3 2.48691 -0.00049 0.00046 -0.00043 0.00003 2.48694 R4 2.03507 -0.00011 -0.00026 -0.00014 -0.00040 2.03467 R5 2.85232 -0.00032 0.00146 -0.00255 -0.00109 2.85123 R6 2.05319 0.00023 -0.00049 0.00084 0.00035 2.05354 R7 2.04958 0.00008 -0.00022 0.00000 -0.00021 2.04937 R8 2.92809 0.00149 0.00240 0.00135 0.00375 2.93184 R9 2.04958 0.00008 -0.00022 0.00000 -0.00021 2.04937 R10 2.05319 0.00023 -0.00049 0.00084 0.00035 2.05354 R11 2.85232 -0.00032 0.00146 -0.00255 -0.00109 2.85123 R12 2.03507 -0.00011 -0.00026 -0.00014 -0.00040 2.03467 R13 2.48691 -0.00049 0.00046 -0.00043 0.00003 2.48694 R14 2.03038 0.00007 0.00006 -0.00007 -0.00001 2.03037 R15 2.02814 0.00003 -0.00001 0.00003 0.00002 2.02816 A1 2.03173 -0.00023 0.00029 -0.00028 0.00000 2.03173 A2 2.12586 0.00010 0.00026 -0.00066 -0.00040 2.12546 A3 2.12560 0.00013 -0.00055 0.00095 0.00040 2.12600 A4 2.09125 -0.00031 0.00012 -0.00031 -0.00019 2.09105 A5 2.18080 0.00027 -0.00114 0.00050 -0.00064 2.18016 A6 2.01113 0.00004 0.00102 -0.00018 0.00084 2.01197 A7 1.91017 -0.00065 -0.00138 0.00056 -0.00082 1.90936 A8 1.92122 -0.00062 -0.00134 -0.00077 -0.00211 1.91911 A9 1.94623 0.00167 0.00101 0.00635 0.00736 1.95359 A10 1.88002 0.00000 -0.00034 -0.00242 -0.00276 1.87726 A11 1.89280 -0.00012 0.00063 -0.00181 -0.00119 1.89161 A12 1.91198 -0.00034 0.00138 -0.00222 -0.00084 1.91114 A13 1.91198 -0.00034 0.00138 -0.00222 -0.00084 1.91114 A14 1.89280 -0.00012 0.00063 -0.00181 -0.00119 1.89161 A15 1.94623 0.00167 0.00101 0.00635 0.00736 1.95359 A16 1.88002 0.00000 -0.00034 -0.00242 -0.00276 1.87726 A17 1.92122 -0.00062 -0.00134 -0.00077 -0.00211 1.91911 A18 1.91017 -0.00065 -0.00138 0.00056 -0.00082 1.90936 A19 2.01113 0.00004 0.00102 -0.00018 0.00084 2.01197 A20 2.18080 0.00027 -0.00114 0.00050 -0.00064 2.18016 A21 2.09125 -0.00031 0.00012 -0.00031 -0.00019 2.09105 A22 2.12586 0.00010 0.00026 -0.00066 -0.00040 2.12546 A23 2.12560 0.00013 -0.00055 0.00095 0.00040 2.12600 A24 2.03173 -0.00023 0.00029 -0.00028 0.00000 2.03173 D1 -3.13810 0.00009 0.00041 -0.00141 -0.00100 -3.13910 D2 0.00060 0.00014 0.00200 -0.00030 0.00169 0.00229 D3 0.00242 -0.00003 -0.00171 0.00229 0.00057 0.00299 D4 3.14111 0.00003 -0.00012 0.00339 0.00327 -3.13881 D5 2.02185 -0.00040 -0.01537 0.00986 -0.00551 2.01634 D6 -0.04124 0.00036 -0.01334 0.01294 -0.00041 -0.04165 D7 -2.16709 0.00009 -0.01485 0.01200 -0.00284 -2.16993 D8 -1.12252 -0.00034 -0.01384 0.01092 -0.00292 -1.12545 D9 3.09757 0.00042 -0.01182 0.01400 0.00218 3.09975 D10 0.97172 0.00014 -0.01332 0.01306 -0.00026 0.97146 D11 -0.97043 -0.00026 -0.04064 -0.00378 -0.04442 -1.01485 D12 -3.01797 0.00000 -0.04138 0.00140 -0.03997 -3.05794 D13 1.16076 -0.00015 -0.04071 -0.00205 -0.04276 1.11800 D14 1.13403 -0.00011 -0.04131 -0.00033 -0.04164 1.09240 D15 -0.91351 0.00015 -0.04204 0.00486 -0.03719 -0.95069 D16 -3.01797 0.00000 -0.04138 0.00140 -0.03997 -3.05794 D17 -3.10161 -0.00036 -0.04058 -0.00551 -0.04609 3.13549 D18 1.13403 -0.00011 -0.04131 -0.00033 -0.04164 1.09240 D19 -0.97043 -0.00026 -0.04064 -0.00378 -0.04442 -1.01485 D20 0.97172 0.00014 -0.01332 0.01306 -0.00026 0.97146 D21 -2.16709 0.00009 -0.01485 0.01200 -0.00284 -2.16993 D22 3.09757 0.00042 -0.01182 0.01400 0.00218 3.09975 D23 -0.04124 0.00036 -0.01334 0.01294 -0.00041 -0.04165 D24 -1.12252 -0.00034 -0.01384 0.01092 -0.00292 -1.12545 D25 2.02185 -0.00040 -0.01537 0.00986 -0.00551 2.01634 D26 0.00060 0.00014 0.00200 -0.00030 0.00169 0.00229 D27 3.14111 0.00003 -0.00012 0.00339 0.00327 -3.13881 D28 -3.13810 0.00009 0.00040 -0.00141 -0.00100 -3.13910 D29 0.00242 -0.00003 -0.00171 0.00229 0.00057 0.00299 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.076377 0.001800 NO RMS Displacement 0.028202 0.001200 NO Predicted change in Energy=-4.644272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.529829 2.944782 1.515152 2 1 0 -4.485158 2.669401 1.107847 3 1 0 -3.506543 3.830361 2.121028 4 6 0 -2.446567 2.234452 1.282950 5 1 0 -1.505679 2.538364 1.709156 6 6 0 -2.398383 0.983141 0.441289 7 1 0 -1.778739 1.160324 -0.433661 8 1 0 -3.394211 0.733521 0.091845 9 6 0 -1.807595 -0.219204 1.223833 10 1 0 -0.809360 0.028152 1.567982 11 1 0 -1.720282 -1.061623 0.542955 12 6 0 -2.674274 -0.609640 2.395551 13 1 0 -3.699297 -0.834384 2.154502 14 6 0 -2.263559 -0.687113 3.643451 15 1 0 -1.248732 -0.467719 3.919815 16 1 0 -2.923938 -0.973197 4.439651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074424 0.000000 3 H 1.073256 1.825391 0.000000 4 C 1.316033 2.091816 2.091136 0.000000 5 H 2.073644 3.042374 2.417096 1.076701 0.000000 6 C 2.506270 2.764490 3.486575 1.508806 2.196162 7 H 3.169934 3.460963 4.079319 2.132253 2.562269 8 H 2.633224 2.443369 3.704135 2.137651 3.072411 9 C 3.614107 3.940411 4.482227 2.536179 2.816181 10 H 3.988794 4.549661 4.694407 2.762146 2.608823 11 H 4.502324 4.678054 5.441742 3.455314 3.790249 12 C 3.760452 3.961009 4.525665 3.062448 3.427344 13 H 3.836611 3.740264 4.668846 3.427344 4.047928 14 C 4.395880 4.757203 4.926495 3.760452 3.836611 15 H 4.757203 5.312546 5.177533 3.961009 3.740264 16 H 4.926495 5.177533 5.365595 4.525665 4.668846 6 7 8 9 10 6 C 0.000000 7 H 1.086688 0.000000 8 H 1.084479 1.751590 0.000000 9 C 1.551464 2.156668 2.169432 0.000000 10 H 2.169432 2.495613 3.059082 1.084479 0.000000 11 H 2.156668 2.427807 2.495613 1.086688 1.751590 12 C 2.536179 3.455314 2.762146 1.508806 2.137651 13 H 2.816181 3.790249 2.608823 2.196162 3.072411 14 C 3.614107 4.502324 3.988794 2.506270 2.633224 15 H 3.940411 4.678054 4.549661 2.764490 2.443369 16 H 4.482227 5.441742 4.694407 3.486575 3.704135 11 12 13 14 15 11 H 0.000000 12 C 2.132253 0.000000 13 H 2.562269 1.076701 0.000000 14 C 3.169934 1.316033 2.073644 0.000000 15 H 3.460963 2.091816 3.042374 1.074424 0.000000 16 H 4.079319 2.091136 2.417096 1.073256 1.825391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189724 -0.984288 0.189860 2 1 0 2.343557 -0.907118 1.250410 3 1 0 2.665670 -1.810589 -0.302663 4 6 0 1.457450 -0.112002 -0.469560 5 1 0 1.322448 -0.221123 -1.532176 6 6 0 0.761120 1.074566 0.149855 7 1 0 1.188508 1.991481 -0.247003 8 1 0 0.918833 1.077687 1.222801 9 6 0 -0.761120 1.074566 -0.149855 10 1 0 -0.918833 1.077687 -1.222801 11 1 0 -1.188508 1.991481 0.247003 12 6 0 -1.457450 -0.112002 0.469560 13 1 0 -1.322447 -0.221123 1.532176 14 6 0 -2.189725 -0.984288 -0.189860 15 1 0 -2.343557 -0.907118 -1.250410 16 1 0 -2.665670 -1.810589 0.302663 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7528843 2.1846808 1.7832094 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 218.7328228188 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.002113 0.000000 Ang= -0.24 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) = -231.691660773 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000822343 -0.000151011 -0.000275421 2 1 -0.000202516 0.000045987 0.000176892 3 1 -0.000148751 -0.000016202 0.000022507 4 6 -0.000436012 -0.000083152 -0.000273526 5 1 -0.000036290 0.000156994 0.000100479 6 6 0.000326726 -0.000142413 0.000739232 7 1 0.000014387 0.000158419 -0.000125869 8 1 -0.000219239 -0.000015738 -0.000289326 9 6 -0.000673338 0.000468573 0.000023570 10 1 0.000347734 -0.000105174 0.000006543 11 1 0.000027915 -0.000198226 0.000032773 12 6 0.000508594 0.000014853 0.000113792 13 1 -0.000084132 -0.000043681 0.000164541 14 6 -0.000355516 -0.000288266 -0.000751945 15 1 0.000013749 0.000131637 0.000238536 16 1 0.000094346 0.000067399 0.000097224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822343 RMS 0.000290602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000466602 RMS 0.000154904 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 DE= -5.09D-05 DEPred=-4.64D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.6971D+00 3.8227D-01 Trust test= 1.10D+00 RLast= 1.27D-01 DXMaxT set to 1.01D+00 ITU= 1 0 1 -1 1 1 -1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00187 0.00237 0.00389 0.01263 0.01899 Eigenvalues --- 0.02681 0.02681 0.02825 0.03994 0.04021 Eigenvalues --- 0.05092 0.05250 0.05346 0.09070 0.09530 Eigenvalues --- 0.12690 0.13554 0.14122 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16265 0.19867 0.21963 Eigenvalues --- 0.22000 0.22970 0.28331 0.28519 0.33108 Eigenvalues --- 0.36928 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37500 0.38975 Eigenvalues --- 0.53930 0.65456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.63122455D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21455 -0.13898 -0.07557 Iteration 1 RMS(Cart)= 0.00397468 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 0.00010 -0.00001 0.00027 0.00025 2.03062 R2 2.02816 0.00000 0.00001 -0.00003 -0.00003 2.02813 R3 2.48694 -0.00047 -0.00008 -0.00063 -0.00071 2.48624 R4 2.03467 0.00005 -0.00004 0.00016 0.00012 2.03479 R5 2.85123 -0.00018 -0.00050 -0.00055 -0.00105 2.85018 R6 2.05354 0.00014 0.00016 0.00028 0.00045 2.05399 R7 2.04937 0.00030 -0.00001 0.00083 0.00083 2.05020 R8 2.93184 -0.00012 0.00037 -0.00110 -0.00073 2.93111 R9 2.04937 0.00030 -0.00001 0.00083 0.00083 2.05020 R10 2.05354 0.00014 0.00016 0.00028 0.00045 2.05399 R11 2.85123 -0.00018 -0.00050 -0.00055 -0.00105 2.85018 R12 2.03467 0.00005 -0.00004 0.00016 0.00012 2.03479 R13 2.48694 -0.00047 -0.00008 -0.00063 -0.00071 2.48624 R14 2.03037 0.00010 -0.00001 0.00027 0.00025 2.03062 R15 2.02816 0.00000 0.00001 -0.00003 -0.00003 2.02813 A1 2.03173 -0.00023 -0.00005 -0.00126 -0.00132 2.03041 A2 2.12546 0.00017 -0.00013 0.00105 0.00091 2.12637 A3 2.12600 0.00006 0.00018 0.00021 0.00040 2.12639 A4 2.09105 -0.00027 -0.00006 -0.00154 -0.00161 2.08945 A5 2.18016 0.00018 0.00007 0.00076 0.00083 2.18099 A6 2.01197 0.00010 0.00000 0.00078 0.00078 2.01275 A7 1.90936 -0.00021 0.00007 -0.00158 -0.00150 1.90785 A8 1.91911 -0.00005 -0.00021 0.00068 0.00046 1.91957 A9 1.95359 0.00029 0.00140 0.00028 0.00167 1.95526 A10 1.87726 -0.00004 -0.00053 -0.00098 -0.00151 1.87575 A11 1.89161 0.00003 -0.00037 0.00016 -0.00021 1.89140 A12 1.91114 -0.00002 -0.00043 0.00137 0.00094 1.91208 A13 1.91114 -0.00002 -0.00043 0.00137 0.00094 1.91208 A14 1.89161 0.00003 -0.00037 0.00016 -0.00021 1.89140 A15 1.95359 0.00029 0.00140 0.00028 0.00167 1.95526 A16 1.87726 -0.00004 -0.00053 -0.00098 -0.00151 1.87575 A17 1.91911 -0.00005 -0.00021 0.00068 0.00046 1.91957 A18 1.90936 -0.00021 0.00007 -0.00158 -0.00150 1.90785 A19 2.01197 0.00010 0.00000 0.00078 0.00078 2.01275 A20 2.18016 0.00018 0.00007 0.00076 0.00083 2.18099 A21 2.09105 -0.00027 -0.00006 -0.00154 -0.00161 2.08945 A22 2.12546 0.00017 -0.00013 0.00105 0.00091 2.12637 A23 2.12600 0.00006 0.00018 0.00021 0.00040 2.12639 A24 2.03173 -0.00023 -0.00005 -0.00126 -0.00132 2.03041 D1 -3.13910 0.00013 -0.00029 0.00266 0.00237 -3.13673 D2 0.00229 0.00014 0.00000 0.00421 0.00422 0.00651 D3 0.00299 -0.00005 0.00043 -0.00208 -0.00165 0.00134 D4 -3.13881 -0.00004 0.00072 -0.00053 0.00019 -3.13861 D5 2.01634 -0.00008 0.00159 0.00242 0.00401 2.02035 D6 -0.04165 0.00012 0.00232 0.00416 0.00648 -0.03517 D7 -2.16993 0.00000 0.00207 0.00175 0.00382 -2.16612 D8 -1.12545 -0.00007 0.00187 0.00392 0.00579 -1.11966 D9 3.09975 0.00014 0.00260 0.00565 0.00825 3.10800 D10 0.97146 0.00001 0.00235 0.00324 0.00559 0.97705 D11 -1.01485 0.00000 -0.00220 0.00068 -0.00151 -1.01636 D12 -3.05794 0.00005 -0.00111 0.00101 -0.00010 -3.05804 D13 1.11800 0.00011 -0.00183 0.00269 0.00086 1.11886 D14 1.09240 -0.00006 -0.00148 -0.00100 -0.00248 1.08992 D15 -0.95069 -0.00001 -0.00039 -0.00067 -0.00107 -0.95176 D16 -3.05794 0.00005 -0.00111 0.00101 -0.00010 -3.05804 D17 3.13549 -0.00011 -0.00256 -0.00132 -0.00389 3.13160 D18 1.09240 -0.00006 -0.00148 -0.00100 -0.00248 1.08992 D19 -1.01485 0.00000 -0.00220 0.00068 -0.00151 -1.01636 D20 0.97146 0.00001 0.00235 0.00324 0.00559 0.97705 D21 -2.16993 0.00000 0.00207 0.00175 0.00382 -2.16612 D22 3.09975 0.00014 0.00260 0.00565 0.00825 3.10800 D23 -0.04165 0.00012 0.00232 0.00416 0.00648 -0.03517 D24 -1.12545 -0.00007 0.00187 0.00392 0.00579 -1.11966 D25 2.01634 -0.00008 0.00159 0.00242 0.00401 2.02035 D26 0.00229 0.00014 0.00000 0.00421 0.00422 0.00651 D27 -3.13881 -0.00004 0.00072 -0.00053 0.00019 -3.13861 D28 -3.13910 0.00013 -0.00029 0.00266 0.00237 -3.13673 D29 0.00299 -0.00005 0.00043 -0.00208 -0.00165 0.00134 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.014969 0.001800 NO RMS Displacement 0.003977 0.001200 NO Predicted change in Energy=-5.379375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.528590 2.944889 1.516134 2 1 0 -4.486188 2.666701 1.115768 3 1 0 -3.504596 3.831412 2.120573 4 6 0 -2.445706 2.235488 1.281453 5 1 0 -1.504149 2.543174 1.703618 6 6 0 -2.397813 0.983494 0.441787 7 1 0 -1.777139 1.160706 -0.432722 8 1 0 -3.393431 0.734915 0.089653 9 6 0 -1.808419 -0.219317 1.223897 10 1 0 -0.808864 0.025557 1.567366 11 1 0 -1.722127 -1.061774 0.542557 12 6 0 -2.674190 -0.611566 2.394967 13 1 0 -3.698094 -0.841764 2.154028 14 6 0 -2.265102 -0.686934 3.643137 15 1 0 -1.252434 -0.460566 3.922309 16 1 0 -2.925302 -0.974796 4.438824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074558 0.000000 3 H 1.073241 1.824748 0.000000 4 C 1.315660 2.092119 2.091015 0.000000 5 H 2.072411 3.041938 2.415615 1.076765 0.000000 6 C 2.505982 2.765637 3.486249 1.508252 2.196237 7 H 3.170004 3.464793 4.078737 2.130853 2.559236 8 H 2.633837 2.445164 3.704766 2.137824 3.073121 9 C 3.613389 3.938430 4.482125 2.536831 2.820295 10 H 3.990242 4.549977 4.696546 2.764922 2.615412 11 H 4.501611 4.676551 5.441562 3.455643 3.793577 12 C 3.761744 3.958121 4.528236 3.065589 3.435017 13 H 3.843746 3.742780 4.677300 3.435017 4.058827 14 C 4.394392 4.750546 4.926459 3.761744 3.843746 15 H 4.750546 5.302229 5.171031 3.958121 3.742780 16 H 4.926459 5.171031 5.367449 4.528236 4.677300 6 7 8 9 10 6 C 0.000000 7 H 1.086925 0.000000 8 H 1.084917 1.751163 0.000000 9 C 1.551075 2.156345 2.170100 0.000000 10 H 2.170100 2.495289 3.060525 1.084917 0.000000 11 H 2.156345 2.427676 2.495289 1.086925 1.751163 12 C 2.536831 3.455643 2.764922 1.508252 2.137824 13 H 2.820295 3.793577 2.615412 2.196237 3.073121 14 C 3.613389 4.501611 3.990242 2.505982 2.633837 15 H 3.938431 4.676551 4.549978 2.765637 2.445164 16 H 4.482125 5.441562 4.696546 3.486249 3.704766 11 12 13 14 15 11 H 0.000000 12 C 2.130853 0.000000 13 H 2.559236 1.076765 0.000000 14 C 3.170004 1.315660 2.072411 0.000000 15 H 3.464793 2.092119 3.041938 1.074558 0.000000 16 H 4.078737 2.091015 2.415615 1.073241 1.824748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188895 -0.984790 0.190815 2 1 0 2.336430 -0.913366 1.252798 3 1 0 2.666701 -1.809943 -0.301801 4 6 0 1.459360 -0.110884 -0.468752 5 1 0 1.330482 -0.217688 -1.532428 6 6 0 0.760911 1.074126 0.149910 7 1 0 1.188330 1.991053 -0.247537 8 1 0 0.919568 1.079233 1.223151 9 6 0 -0.760911 1.074126 -0.149910 10 1 0 -0.919568 1.079233 -1.223151 11 1 0 -1.188330 1.991053 0.247537 12 6 0 -1.459360 -0.110884 0.468752 13 1 0 -1.330482 -0.217688 1.532428 14 6 0 -2.188895 -0.984790 -0.190815 15 1 0 -2.336430 -0.913365 -1.252798 16 1 0 -2.666701 -1.809943 0.301801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7515903 2.1843668 1.7829542 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 218.7299826403 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000394 0.000000 Ang= 0.05 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) = -231.691666684 A.U. after 9 cycles NFock= 9 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 0.000055356 -0.000092814 0.000033324 2 1 -0.000048501 0.000060828 0.000013497 3 1 -0.000040496 0.000030611 -0.000002167 4 6 -0.000011056 0.000062587 -0.000109135 5 1 0.000027113 0.000006746 0.000033130 6 6 0.000132157 -0.000133944 0.000128142 7 1 -0.000009181 0.000047101 -0.000024094 8 1 -0.000002720 -0.000014470 -0.000011782 9 6 -0.000139235 0.000140603 -0.000112568 10 1 0.000013666 0.000004170 -0.000012306 11 1 0.000009039 -0.000046967 0.000024406 12 6 0.000061654 -0.000110198 -0.000002217 13 1 -0.000042613 0.000007839 0.000000980 14 6 -0.000034741 0.000073414 -0.000078691 15 1 0.000008242 -0.000022945 0.000075101 16 1 0.000021315 -0.000012562 0.000044380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140603 RMS 0.000062749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000095595 RMS 0.000033002 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 DE= -5.91D-06 DEPred=-5.38D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.6971D+00 6.9257D-02 Trust test= 1.10D+00 RLast= 2.31D-02 DXMaxT set to 1.01D+00 ITU= 1 1 0 1 -1 1 1 -1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00181 0.00237 0.00382 0.01262 0.02031 Eigenvalues --- 0.02681 0.02681 0.02848 0.03973 0.04007 Eigenvalues --- 0.05174 0.05315 0.05341 0.09089 0.09543 Eigenvalues --- 0.12703 0.13593 0.14094 0.14914 0.16000 Eigenvalues --- 0.16000 0.16000 0.16098 0.19775 0.21961 Eigenvalues --- 0.22000 0.22096 0.28519 0.29031 0.33605 Eigenvalues --- 0.36766 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37279 0.37603 0.38968 Eigenvalues --- 0.53930 0.66154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.94032372D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05296 -0.00839 -0.01551 -0.02906 Iteration 1 RMS(Cart)= 0.00193386 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00002 0.00001 0.00007 0.00008 2.03070 R2 2.02813 0.00002 0.00000 0.00006 0.00006 2.02819 R3 2.48624 0.00003 -0.00007 0.00007 0.00000 2.48624 R4 2.03479 0.00004 0.00001 0.00015 0.00015 2.03495 R5 2.85018 0.00004 -0.00021 0.00022 0.00001 2.85020 R6 2.05399 0.00002 0.00007 0.00003 0.00010 2.05409 R7 2.05020 0.00001 0.00005 0.00004 0.00009 2.05029 R8 2.93111 -0.00010 -0.00004 -0.00030 -0.00034 2.93076 R9 2.05020 0.00001 0.00005 0.00004 0.00009 2.05029 R10 2.05399 0.00002 0.00007 0.00003 0.00010 2.05409 R11 2.85018 0.00004 -0.00021 0.00022 0.00001 2.85020 R12 2.03479 0.00004 0.00001 0.00015 0.00015 2.03495 R13 2.48624 0.00003 -0.00007 0.00007 0.00000 2.48624 R14 2.03062 0.00002 0.00001 0.00007 0.00008 2.03070 R15 2.02813 0.00002 0.00000 0.00006 0.00006 2.02819 A1 2.03041 -0.00008 -0.00009 -0.00052 -0.00061 2.02980 A2 2.12637 0.00007 0.00001 0.00050 0.00052 2.12689 A3 2.12639 0.00001 0.00008 0.00002 0.00010 2.12649 A4 2.08945 -0.00003 -0.00010 -0.00013 -0.00024 2.08921 A5 2.18099 0.00005 0.00009 0.00021 0.00030 2.18129 A6 2.01275 -0.00002 0.00001 -0.00007 -0.00007 2.01268 A7 1.90785 -0.00005 -0.00002 -0.00029 -0.00031 1.90754 A8 1.91957 0.00000 0.00002 0.00006 0.00008 1.91966 A9 1.95526 0.00005 0.00035 -0.00001 0.00034 1.95560 A10 1.87575 0.00000 -0.00018 -0.00012 -0.00030 1.87545 A11 1.89140 0.00003 -0.00011 0.00040 0.00029 1.89169 A12 1.91208 -0.00004 -0.00008 -0.00004 -0.00013 1.91196 A13 1.91208 -0.00004 -0.00008 -0.00004 -0.00013 1.91196 A14 1.89140 0.00003 -0.00011 0.00040 0.00029 1.89169 A15 1.95526 0.00005 0.00035 -0.00001 0.00034 1.95560 A16 1.87575 0.00000 -0.00018 -0.00012 -0.00030 1.87545 A17 1.91957 0.00000 0.00002 0.00006 0.00008 1.91966 A18 1.90785 -0.00005 -0.00002 -0.00029 -0.00031 1.90754 A19 2.01275 -0.00002 0.00001 -0.00007 -0.00007 2.01268 A20 2.18099 0.00005 0.00009 0.00021 0.00030 2.18129 A21 2.08945 -0.00003 -0.00010 -0.00013 -0.00024 2.08921 A22 2.12637 0.00007 0.00001 0.00050 0.00052 2.12689 A23 2.12639 0.00001 0.00008 0.00002 0.00010 2.12649 A24 2.03041 -0.00008 -0.00009 -0.00052 -0.00061 2.02980 D1 -3.13673 0.00000 0.00005 0.00002 0.00007 -3.13666 D2 0.00651 -0.00002 0.00016 -0.00119 -0.00103 0.00548 D3 0.00134 0.00002 0.00006 0.00083 0.00089 0.00223 D4 -3.13861 0.00000 0.00016 -0.00038 -0.00021 -3.13883 D5 2.02035 -0.00001 0.00103 0.00135 0.00238 2.02273 D6 -0.03517 0.00002 0.00125 0.00163 0.00288 -0.03229 D7 -2.16612 0.00003 0.00111 0.00164 0.00275 -2.16337 D8 -1.11966 -0.00003 0.00114 0.00018 0.00132 -1.11834 D9 3.10800 0.00000 0.00135 0.00046 0.00182 3.10982 D10 0.97705 0.00001 0.00121 0.00048 0.00169 0.97874 D11 -1.01636 0.00000 0.00076 -0.00007 0.00069 -1.01567 D12 -3.05804 0.00000 0.00108 -0.00013 0.00095 -3.05709 D13 1.11886 0.00001 0.00097 -0.00003 0.00094 1.11980 D14 1.08992 -0.00001 0.00088 -0.00017 0.00071 1.09063 D15 -0.95176 0.00000 0.00120 -0.00023 0.00097 -0.95079 D16 -3.05804 0.00000 0.00108 -0.00013 0.00095 -3.05709 D17 3.13160 -0.00001 0.00056 -0.00011 0.00045 3.13205 D18 1.08992 -0.00001 0.00088 -0.00017 0.00071 1.09063 D19 -1.01636 0.00000 0.00076 -0.00007 0.00069 -1.01567 D20 0.97705 0.00001 0.00121 0.00048 0.00169 0.97874 D21 -2.16612 0.00003 0.00111 0.00164 0.00275 -2.16337 D22 3.10800 0.00000 0.00135 0.00046 0.00182 3.10982 D23 -0.03517 0.00002 0.00125 0.00163 0.00288 -0.03229 D24 -1.11966 -0.00003 0.00114 0.00018 0.00132 -1.11834 D25 2.02035 -0.00001 0.00103 0.00135 0.00238 2.02273 D26 0.00651 -0.00002 0.00016 -0.00119 -0.00103 0.00548 D27 -3.13861 0.00000 0.00016 -0.00038 -0.00021 -3.13883 D28 -3.13673 0.00000 0.00005 0.00002 0.00007 -3.13666 D29 0.00134 0.00002 0.00006 0.00083 0.00089 0.00223 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007367 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-3.616009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.528022 2.944031 1.517848 2 1 0 -4.486495 2.665550 1.119667 3 1 0 -3.503500 3.830810 2.121950 4 6 0 -2.445003 2.235692 1.280588 5 1 0 -1.502874 2.544265 1.701036 6 6 0 -2.397565 0.983299 0.441479 7 1 0 -1.777295 1.160432 -0.433400 8 1 0 -3.393311 0.734741 0.089546 9 6 0 -1.808338 -0.219431 1.223479 10 1 0 -0.808829 0.025586 1.567133 11 1 0 -1.721498 -1.061946 0.542191 12 6 0 -2.674175 -0.612447 2.394252 13 1 0 -3.697607 -0.844514 2.152730 14 6 0 -2.266383 -0.685406 3.642991 15 1 0 -1.254447 -0.457233 3.923515 16 1 0 -2.926805 -0.973811 4.438341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074602 0.000000 3 H 1.073274 1.824467 0.000000 4 C 1.315662 2.092454 2.091102 0.000000 5 H 2.072340 3.042152 2.415547 1.076847 0.000000 6 C 2.506187 2.766502 3.486459 1.508258 2.196263 7 H 3.170748 3.466578 4.079279 2.130674 2.558539 8 H 2.634228 2.446267 3.705193 2.137926 3.073277 9 C 3.612680 3.937819 4.481660 2.536974 2.821238 10 H 3.989205 4.549160 4.695615 2.764732 2.615984 11 H 4.501476 4.676849 5.441528 3.455880 3.794137 12 C 3.761073 3.956556 4.528185 3.066703 3.437633 13 H 3.845115 3.743009 4.679453 3.437633 4.062598 14 C 4.390988 4.746048 4.923437 3.761073 3.845115 15 H 4.746048 5.297119 5.166351 3.956556 3.743009 16 H 4.923437 5.166351 5.364945 4.528185 4.679453 6 7 8 9 10 6 C 0.000000 7 H 1.086980 0.000000 8 H 1.084965 1.751055 0.000000 9 C 1.550894 2.156440 2.169883 0.000000 10 H 2.169883 2.495583 3.060345 1.084965 0.000000 11 H 2.156440 2.427726 2.495583 1.086980 1.751055 12 C 2.536974 3.455880 2.764732 1.508258 2.137926 13 H 2.821238 3.794137 2.615984 2.196263 3.073277 14 C 3.612680 4.501476 3.989205 2.506187 2.634228 15 H 3.937819 4.676849 4.549160 2.766502 2.446267 16 H 4.481660 5.441528 4.695615 3.486459 3.705193 11 12 13 14 15 11 H 0.000000 12 C 2.130674 0.000000 13 H 2.558539 1.076847 0.000000 14 C 3.170748 1.315662 2.072340 0.000000 15 H 3.466578 2.092454 3.042152 1.074602 0.000000 16 H 4.079279 2.091102 2.415547 1.073274 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499631 2.137887 -0.985809 2 1 0 1.571976 2.131610 -0.916468 3 1 0 0.079621 2.681290 -1.810564 4 6 0 -0.256628 1.511724 -0.110047 5 1 0 -1.327999 1.537073 -0.215497 6 6 0 0.256628 0.731751 1.074459 7 1 0 -0.075412 1.211518 1.991574 8 1 0 1.341574 0.735941 1.079339 9 6 0 -0.256628 -0.731751 1.074459 10 1 0 -1.341574 -0.735941 1.079339 11 1 0 0.075412 -1.211518 1.991574 12 6 0 0.256628 -1.511724 -0.110047 13 1 0 1.327999 -1.537073 -0.215497 14 6 0 -0.499631 -2.137887 -0.985809 15 1 0 -1.571976 -2.131610 -0.916468 16 1 0 -0.079621 -2.681290 -1.810564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7458885 2.1859509 1.7835556 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7314171127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Computational Physical\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.534381 -0.534381 -0.463074 -0.463074 Ang=-115.40 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667000 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000004054 -0.000001194 -0.000035921 2 1 0.000005617 -0.000002366 0.000009952 3 1 0.000000469 0.000001652 0.000010003 4 6 0.000008586 0.000006883 0.000049744 5 1 -0.000009540 -0.000001759 -0.000014048 6 6 0.000000091 -0.000052493 -0.000029458 7 1 -0.000001823 0.000001001 0.000014417 8 1 0.000006544 0.000011688 0.000013632 9 6 0.000033887 0.000020520 -0.000045319 10 1 -0.000016786 -0.000002051 0.000008906 11 1 -0.000008430 0.000008647 0.000008146 12 6 -0.000040498 0.000023146 0.000020487 13 1 0.000016386 -0.000004683 -0.000001017 14 6 0.000026680 -0.000020097 -0.000013874 15 1 -0.000009795 0.000006298 -0.000000756 16 1 -0.000007335 0.000004809 0.000005107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052493 RMS 0.000018968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000039851 RMS 0.000008955 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 DE= -3.17D-07 DEPred=-3.62D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 8.43D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 0 1 -1 1 1 -1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00172 0.00237 0.00381 0.01262 0.02227 Eigenvalues --- 0.02681 0.02681 0.02850 0.04004 0.04073 Eigenvalues --- 0.05256 0.05340 0.05394 0.09093 0.09135 Eigenvalues --- 0.12706 0.13676 0.14229 0.15052 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.19696 0.21961 Eigenvalues --- 0.22000 0.22291 0.28472 0.28519 0.34093 Eigenvalues --- 0.37053 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37261 0.37384 0.37655 0.39151 Eigenvalues --- 0.53930 0.66697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.26777981D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91558 0.10741 -0.03476 0.00946 0.00231 Iteration 1 RMS(Cart)= 0.00042764 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.52D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03068 R2 2.02819 0.00001 -0.00001 0.00003 0.00002 2.02821 R3 2.48624 -0.00001 -0.00001 0.00001 -0.00001 2.48624 R4 2.03495 -0.00001 -0.00001 -0.00002 -0.00003 2.03491 R5 2.85020 0.00001 0.00000 0.00006 0.00006 2.85025 R6 2.05409 -0.00001 -0.00001 -0.00003 -0.00003 2.05406 R7 2.05029 -0.00001 0.00001 -0.00005 -0.00004 2.05025 R8 2.93076 -0.00004 -0.00002 -0.00009 -0.00011 2.93065 R9 2.05029 -0.00001 0.00001 -0.00005 -0.00004 2.05025 R10 2.05409 -0.00001 -0.00001 -0.00003 -0.00003 2.05406 R11 2.85020 0.00001 0.00000 0.00006 0.00006 2.85025 R12 2.03495 -0.00001 -0.00001 -0.00002 -0.00003 2.03491 R13 2.48624 -0.00001 -0.00001 0.00001 -0.00001 2.48624 R14 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03068 R15 2.02819 0.00001 -0.00001 0.00003 0.00002 2.02821 A1 2.02980 0.00000 0.00002 -0.00003 -0.00001 2.02980 A2 2.12689 0.00000 -0.00002 0.00004 0.00002 2.12691 A3 2.12649 0.00000 -0.00001 -0.00001 -0.00001 2.12648 A4 2.08921 0.00001 -0.00001 0.00005 0.00004 2.08925 A5 2.18129 -0.00001 -0.00001 -0.00003 -0.00003 2.18126 A6 2.01268 0.00000 0.00002 -0.00002 0.00000 2.01268 A7 1.90754 0.00000 -0.00001 -0.00001 -0.00002 1.90752 A8 1.91966 0.00000 0.00002 -0.00012 -0.00009 1.91956 A9 1.95560 -0.00002 -0.00007 0.00000 -0.00007 1.95553 A10 1.87545 0.00000 0.00002 0.00008 0.00010 1.87555 A11 1.89169 0.00000 -0.00001 0.00009 0.00007 1.89176 A12 1.91196 0.00001 0.00005 -0.00003 0.00002 1.91198 A13 1.91196 0.00001 0.00005 -0.00003 0.00002 1.91198 A14 1.89169 0.00000 -0.00001 0.00009 0.00007 1.89176 A15 1.95560 -0.00002 -0.00007 0.00000 -0.00007 1.95553 A16 1.87545 0.00000 0.00002 0.00008 0.00010 1.87555 A17 1.91966 0.00000 0.00002 -0.00012 -0.00009 1.91956 A18 1.90754 0.00000 -0.00001 -0.00001 -0.00002 1.90752 A19 2.01268 0.00000 0.00002 -0.00002 0.00000 2.01268 A20 2.18129 -0.00001 -0.00001 -0.00003 -0.00003 2.18126 A21 2.08921 0.00001 -0.00001 0.00005 0.00004 2.08925 A22 2.12689 0.00000 -0.00002 0.00004 0.00002 2.12691 A23 2.12649 0.00000 -0.00001 -0.00001 -0.00001 2.12648 A24 2.02980 0.00000 0.00002 -0.00003 -0.00001 2.02980 D1 -3.13666 0.00000 0.00006 0.00000 0.00006 -3.13659 D2 0.00548 0.00001 0.00018 0.00015 0.00032 0.00580 D3 0.00223 -0.00001 -0.00013 -0.00018 -0.00031 0.00191 D4 -3.13883 0.00000 -0.00002 -0.00004 -0.00005 -3.13888 D5 2.02273 0.00000 -0.00013 0.00035 0.00022 2.02295 D6 -0.03229 0.00000 -0.00016 0.00033 0.00017 -0.03213 D7 -2.16337 0.00000 -0.00019 0.00045 0.00025 -2.16312 D8 -1.11834 0.00001 -0.00002 0.00049 0.00047 -1.11788 D9 3.10982 0.00000 -0.00005 0.00047 0.00041 3.11023 D10 0.97874 0.00000 -0.00008 0.00059 0.00050 0.97924 D11 -1.01567 0.00000 0.00021 0.00015 0.00035 -1.01532 D12 -3.05709 -0.00001 0.00016 0.00002 0.00018 -3.05691 D13 1.11980 0.00000 0.00022 -0.00002 0.00020 1.12000 D14 1.09063 0.00000 0.00015 0.00019 0.00033 1.09096 D15 -0.95079 -0.00001 0.00010 0.00006 0.00016 -0.95063 D16 -3.05709 -0.00001 0.00016 0.00002 0.00018 -3.05691 D17 3.13205 0.00001 0.00019 0.00031 0.00050 3.13255 D18 1.09063 0.00000 0.00015 0.00019 0.00033 1.09096 D19 -1.01567 0.00000 0.00021 0.00015 0.00035 -1.01532 D20 0.97874 0.00000 -0.00008 0.00059 0.00050 0.97924 D21 -2.16337 0.00000 -0.00019 0.00045 0.00025 -2.16312 D22 3.10982 0.00000 -0.00005 0.00047 0.00041 3.11023 D23 -0.03229 0.00000 -0.00016 0.00033 0.00017 -0.03213 D24 -1.11834 0.00001 -0.00002 0.00049 0.00047 -1.11788 D25 2.02273 0.00000 -0.00013 0.00035 0.00022 2.02295 D26 0.00548 0.00001 0.00018 0.00015 0.00032 0.00580 D27 -3.13883 0.00000 -0.00002 -0.00004 -0.00005 -3.13888 D28 -3.13666 0.00000 0.00006 0.00000 0.00006 -3.13659 D29 0.00223 -0.00001 -0.00013 -0.00018 -0.00031 0.00191 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001556 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-2.193625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.085 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5509 -DE/DX = 0.0 ! ! R9 R(9,10) 1.085 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -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) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2991 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8618 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8389 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.703 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9789 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2941 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9882 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0476 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4555 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3857 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.547 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.547 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3857 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0476 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4555 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9882 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2941 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3181 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9789 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.703 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8618 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8389 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2991 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7172 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3137 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1276 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8415 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 115.894 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -1.8502 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9519 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -64.0763 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 178.1796 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.0778 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1936 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -175.1583 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.1597 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.4884 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -54.4763 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -175.1583 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.4531 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.4884 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1936 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.0778 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9519 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 178.1796 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -1.8502 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -64.0763 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 115.894 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.3137 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8415 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.7172 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.528022 2.944031 1.517848 2 1 0 -4.486495 2.665550 1.119667 3 1 0 -3.503500 3.830810 2.121950 4 6 0 -2.445003 2.235692 1.280588 5 1 0 -1.502874 2.544265 1.701036 6 6 0 -2.397565 0.983299 0.441479 7 1 0 -1.777295 1.160432 -0.433400 8 1 0 -3.393311 0.734741 0.089546 9 6 0 -1.808338 -0.219431 1.223479 10 1 0 -0.808829 0.025586 1.567133 11 1 0 -1.721498 -1.061946 0.542191 12 6 0 -2.674175 -0.612447 2.394252 13 1 0 -3.697607 -0.844514 2.152730 14 6 0 -2.266383 -0.685406 3.642991 15 1 0 -1.254447 -0.457233 3.923515 16 1 0 -2.926805 -0.973811 4.438341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074602 0.000000 3 H 1.073274 1.824467 0.000000 4 C 1.315662 2.092454 2.091102 0.000000 5 H 2.072340 3.042152 2.415547 1.076847 0.000000 6 C 2.506187 2.766502 3.486459 1.508258 2.196263 7 H 3.170748 3.466578 4.079279 2.130674 2.558539 8 H 2.634228 2.446267 3.705193 2.137926 3.073277 9 C 3.612680 3.937819 4.481660 2.536974 2.821238 10 H 3.989205 4.549160 4.695615 2.764732 2.615984 11 H 4.501476 4.676849 5.441528 3.455880 3.794137 12 C 3.761073 3.956556 4.528185 3.066703 3.437633 13 H 3.845115 3.743009 4.679453 3.437633 4.062598 14 C 4.390988 4.746048 4.923437 3.761073 3.845115 15 H 4.746048 5.297119 5.166351 3.956556 3.743009 16 H 4.923437 5.166351 5.364945 4.528185 4.679453 6 7 8 9 10 6 C 0.000000 7 H 1.086980 0.000000 8 H 1.084965 1.751055 0.000000 9 C 1.550894 2.156440 2.169883 0.000000 10 H 2.169883 2.495583 3.060345 1.084965 0.000000 11 H 2.156440 2.427726 2.495583 1.086980 1.751055 12 C 2.536974 3.455880 2.764732 1.508258 2.137926 13 H 2.821238 3.794137 2.615984 2.196263 3.073277 14 C 3.612680 4.501476 3.989205 2.506187 2.634228 15 H 3.937819 4.676849 4.549160 2.766502 2.446267 16 H 4.481660 5.441528 4.695615 3.486459 3.705193 11 12 13 14 15 11 H 0.000000 12 C 2.130674 0.000000 13 H 2.558539 1.076847 0.000000 14 C 3.170748 1.315662 2.072340 0.000000 15 H 3.466578 2.092454 3.042152 1.074602 0.000000 16 H 4.079279 2.091102 2.415547 1.073274 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128268 2.191744 -0.985809 2 1 0 1.186018 2.368170 -0.916468 3 1 0 -0.378146 2.655685 -1.810564 4 6 0 -0.510314 1.445941 -0.110047 5 1 0 -1.570354 1.288473 -0.215497 6 6 0 0.128268 0.764765 1.074459 7 1 0 -0.280623 1.180980 1.991574 8 1 0 1.196653 0.953651 1.079339 9 6 0 -0.128268 -0.764765 1.074459 10 1 0 -1.196653 -0.953651 1.079339 11 1 0 0.280623 -1.180980 1.991574 12 6 0 0.510314 -1.445941 -0.110047 13 1 0 1.570354 -1.288473 -0.215497 14 6 0 -0.128268 -2.191744 -0.985809 15 1 0 -1.186018 -2.368170 -0.916468 16 1 0 0.378146 -2.655685 -1.810564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7458885 2.1859509 1.7835556 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16881 -11.16862 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75869 -0.75497 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55351 -0.52383 -0.49997 -0.47375 Alpha occ. eigenvalues -- -0.46624 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19002 0.19676 0.28445 0.28762 0.30651 Alpha virt. eigenvalues -- 0.32440 0.33117 0.35706 0.36485 0.37661 Alpha virt. eigenvalues -- 0.38333 0.38907 0.44018 0.50065 0.52807 Alpha virt. eigenvalues -- 0.59280 0.61876 0.84679 0.90497 0.93239 Alpha virt. eigenvalues -- 0.94760 0.94785 1.01699 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08795 1.09194 1.12180 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19761 1.23011 1.27923 1.30672 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37255 1.40325 1.40429 1.44114 Alpha virt. eigenvalues -- 1.46233 1.48702 1.62133 1.62821 1.65838 Alpha virt. eigenvalues -- 1.72973 1.76954 1.97846 2.18676 2.25551 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187661 0.399976 0.396375 0.549012 -0.040206 -0.078342 2 H 0.399976 0.472009 -0.021818 -0.055070 0.002328 -0.001963 3 H 0.396375 -0.021818 0.467177 -0.051145 -0.002165 0.002630 4 C 0.549012 -0.055070 -0.051145 5.266723 0.398151 0.267059 5 H -0.040206 0.002328 -0.002165 0.398151 0.461023 -0.041265 6 C -0.078342 -0.001963 0.002630 0.267059 -0.041265 5.458586 7 H 0.000532 0.000080 -0.000064 -0.048819 -0.000153 0.387694 8 H 0.001954 0.002358 0.000056 -0.050523 0.002267 0.391216 9 C 0.000847 0.000001 -0.000071 -0.090269 -0.000405 0.248463 10 H 0.000080 0.000004 0.000001 -0.001255 0.001945 -0.041197 11 H -0.000049 0.000000 0.000001 0.003922 -0.000024 -0.045023 12 C 0.000695 0.000027 0.000006 0.001768 0.000186 -0.090269 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000405 14 C -0.000064 0.000000 0.000004 0.000695 0.000060 0.000847 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.000532 0.001954 0.000847 0.000080 -0.000049 0.000695 2 H 0.000080 0.002358 0.000001 0.000004 0.000000 0.000027 3 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 4 C -0.048819 -0.050523 -0.090269 -0.001255 0.003922 0.001768 5 H -0.000153 0.002267 -0.000405 0.001945 -0.000024 0.000186 6 C 0.387694 0.391216 0.248463 -0.041197 -0.045023 -0.090269 7 H 0.503827 -0.023231 -0.045023 -0.001295 -0.001407 0.003922 8 H -0.023231 0.501020 -0.041197 0.002908 -0.001295 -0.001255 9 C -0.045023 -0.041197 5.458586 0.391216 0.387694 0.267059 10 H -0.001295 0.002908 0.391216 0.501020 -0.023231 -0.050523 11 H -0.001407 -0.001295 0.387694 -0.023231 0.503827 -0.048819 12 C 0.003922 -0.001255 0.267059 -0.050523 -0.048819 5.266723 13 H -0.000024 0.001945 -0.041265 0.002267 -0.000153 0.398151 14 C -0.000049 0.000080 -0.078342 0.001954 0.000532 0.549012 15 H 0.000000 0.000004 -0.001963 0.002358 0.000080 -0.055070 16 H 0.000001 0.000001 0.002630 0.000056 -0.000064 -0.051145 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000695 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000405 0.000847 0.000001 -0.000071 7 H -0.000024 -0.000049 0.000000 0.000001 8 H 0.001945 0.000080 0.000004 0.000001 9 C -0.041265 -0.078342 -0.001963 0.002630 10 H 0.002267 0.001954 0.002358 0.000056 11 H -0.000153 0.000532 0.000080 -0.000064 12 C 0.398151 0.549012 -0.055070 -0.051145 13 H 0.461023 -0.040206 0.002328 -0.002165 14 C -0.040206 5.187661 0.399976 0.396375 15 H 0.002328 0.399976 0.472009 -0.021818 16 H -0.002165 0.396375 -0.021818 0.467177 Mulliken charges: 1 1 C -0.418534 2 H 0.202041 3 H 0.209011 4 C -0.190467 5 H 0.218210 6 C -0.457962 7 H 0.224011 8 H 0.213692 9 C -0.457962 10 H 0.213692 11 H 0.224011 12 C -0.190467 13 H 0.218210 14 C -0.418534 15 H 0.202041 16 H 0.209011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007482 4 C 0.027743 6 C -0.020260 9 C -0.020260 12 C 0.027743 14 C -0.007482 Electronic spatial extent (au): = 735.9280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3728 YY= -31.7283 ZZ= -38.3917 XY= -88.4211 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5419 YY= 7.1026 ZZ= 0.4392 XY= -88.4211 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2416 XYY= 0.0000 XXY= 0.0000 XXZ= 11.1528 XZZ= 0.0000 YZZ= 0.0000 YYZ= -20.2415 XYZ= 63.5701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.3958 YYYY= -561.8226 ZZZZ= -250.2548 XXXY= -118.0207 XXXZ= 0.0000 YYYX= -346.8314 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -180.5900 XXZZ= -83.8185 YYZZ= -112.5354 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -114.9741 N-N= 2.187314171127D+02 E-N=-9.757135707634D+02 KE= 2.312790569452D+02 Symmetry A KE= 1.166987421754D+02 Symmetry B KE= 1.145803147698D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP80|FOpt|RHF|3-21G|C6H10|LT611|25-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.5 280219011,2.9440308116,1.517848205|H,-4.486494534,2.6655501703,1.11966 66251|H,-3.5034998961,3.8308099282,2.1219497766|C,-2.4450025061,2.2356 924624,1.2805875702|H,-1.5028742293,2.5442649739,1.7010361637|C,-2.397 5650623,0.9832985002,0.4414793745|H,-1.7772948136,1.1604315588,-0.4334 000383|H,-3.3933114771,0.7347408227,0.0895455944|C,-1.8083379944,-0.21 94314578,1.2234793779|H,-0.8088291877,0.0255858606,1.567133108|H,-1.72 14975689,-1.0619459504,0.5421913632|C,-2.6741751685,-0.6124465461,2.39 42520458|H,-3.6976065243,-0.8445139767,2.1527304689|C,-2.2663827469,-0 .6854055859,3.6429910718|H,-1.254447212,-0.4572328012,3.9235146532|H,- 2.9268049912,-0.9738113098,4.4383412065||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-231.691667|RMSD=2.344e-009|RMSF=1.897e-005|Dipole=0.0577243, -0.0543178,-0.1270362|Quadrupole=-31.756126,45.6751806,-13.9190545,40. 9499719,-32.0873981,-0.7826698|PG=C02 [X(C6H10)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 14:29:04 2013.