Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4700. 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 03-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_Cope_DFT631Gd_syn_opt.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.58128 0.07709 0.0952 C 1.43226 -0.67817 -0.59831 H 3.29616 -0.45959 0.68325 C 1.06239 -1.92268 0.22993 H 0.57995 -0.03613 -0.67739 H 1.74323 -0.98026 -1.57654 C 1.96481 -1.9971 1.47559 H 0.03874 -1.85711 0.53448 H 1.20203 -2.80124 -0.36466 H 2.95748 -1.59915 1.44164 C 2.68697 1.42145 -0.0393 H 3.48531 1.94621 0.44255 H 1.97209 1.95814 -0.62736 C 1.5017 -2.5666 2.61478 H 0.50903 -2.96455 2.64874 H 2.12871 -2.61831 3.48028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 30.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 150.0 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -90.0 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -150.0 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -30.0 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 0.0 estimate D2E/DX2 ! ! D12 D(1,2,4,8) 120.0 estimate D2E/DX2 ! ! D13 D(1,2,4,9) -120.0 estimate D2E/DX2 ! ! D14 D(5,2,4,7) -120.0 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 0.0 estimate D2E/DX2 ! ! D16 D(5,2,4,9) 120.0 estimate D2E/DX2 ! ! D17 D(6,2,4,7) 120.0 estimate D2E/DX2 ! ! D18 D(6,2,4,8) -120.0 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 0.0 estimate D2E/DX2 ! ! D20 D(2,4,7,10) -30.0 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 150.0 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -150.0 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 30.0 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 90.0 estimate D2E/DX2 ! ! D25 D(9,4,7,14) -90.0 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581277 0.077092 0.095201 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 3.296164 -0.459592 0.683254 4 6 0 1.062387 -1.922679 0.229928 5 1 0 0.579950 -0.036133 -0.677393 6 1 0 1.743232 -0.980260 -1.576541 7 6 0 1.964814 -1.997098 1.475595 8 1 0 0.038743 -1.857110 0.534485 9 1 0 1.202026 -2.801237 -0.364663 10 1 0 2.957480 -1.599151 1.441642 11 6 0 2.686974 1.421452 -0.039305 12 1 0 3.485313 1.946209 0.442551 13 1 0 1.972087 1.958136 -0.627358 14 6 0 1.501698 -2.566603 2.614785 15 1 0 0.509032 -2.964549 2.648738 16 1 0 2.128709 -2.618310 3.480280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 2.708485 0.000000 5 H 2.148263 1.070000 3.067328 2.148263 0.000000 6 H 2.148263 1.070000 2.790944 2.148263 1.747303 7 C 2.566667 2.514809 2.182709 1.540000 3.224684 8 H 3.224684 2.148263 3.547673 1.070000 2.253333 9 H 3.224684 2.148263 3.311623 1.070000 2.851417 10 H 2.182709 2.708485 1.410125 2.272510 3.547673 11 C 1.355200 2.509019 2.105120 3.727598 2.640315 12 H 2.105120 3.490808 2.425200 4.569910 3.691218 13 H 2.105120 2.691159 3.052261 4.077159 2.432624 14 C 3.808270 3.727598 3.374969 2.509019 4.253391 15 H 4.479547 4.077159 4.231554 2.691159 4.432133 16 H 4.350721 4.569911 3.721071 3.490808 5.133473 6 7 8 9 10 6 H 0.000000 7 C 3.224684 0.000000 8 H 2.851417 2.148263 0.000000 9 H 2.253333 2.148263 1.747303 0.000000 10 H 3.311623 1.070000 3.067328 2.790944 0.000000 11 C 3.003658 3.808270 4.253391 4.487988 3.374969 12 H 3.959267 4.350720 5.133472 5.329469 3.721071 13 H 3.096368 4.479547 4.432133 4.828420 4.231554 14 C 4.487988 1.355200 2.640315 3.003658 2.105120 15 H 4.828420 2.105120 2.432624 3.096368 3.052261 16 H 5.329469 2.105120 3.691219 3.959267 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.934942 5.386911 5.586235 0.000000 15 H 5.586234 6.151509 6.091484 1.070000 0.000000 16 H 5.386912 5.648275 6.151511 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 1.283333 -0.358314 -0.271654 2 6 0 0.770000 1.070795 -0.015262 3 1 0 0.705062 -1.036269 -0.864005 4 6 0 -0.770000 1.070795 -0.015262 5 1 0 1.126667 1.412995 0.933731 6 1 0 1.126667 1.721547 -0.786112 7 6 0 -1.283333 -0.358314 -0.271654 8 1 0 -1.126667 1.412995 0.933731 9 1 0 -1.126667 1.721547 -0.786112 10 1 0 -0.705062 -1.036269 -0.864005 11 6 0 2.467471 -0.757271 0.252959 12 1 0 2.824137 -1.750223 0.074817 13 1 0 3.045742 -0.079315 0.845309 14 6 0 -2.467471 -0.757271 0.252959 15 1 0 -3.045741 -0.079316 0.845311 16 1 0 -2.824138 -1.750223 0.074815 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0212155 2.0214422 1.6650941 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8296398270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570776284 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18196 -10.18195 -10.18035 -10.18015 -10.17003 Alpha occ. eigenvalues -- -10.17003 -0.81171 -0.75481 -0.71001 -0.62171 Alpha occ. eigenvalues -- -0.59673 -0.52502 -0.47740 -0.45257 -0.43494 Alpha occ. eigenvalues -- -0.43466 -0.38628 -0.37985 -0.35048 -0.33942 Alpha occ. eigenvalues -- -0.31416 -0.25314 -0.23745 Alpha virt. eigenvalues -- 0.00074 0.04327 0.09548 0.11663 0.13508 Alpha virt. eigenvalues -- 0.13712 0.16099 0.17126 0.18148 0.19597 Alpha virt. eigenvalues -- 0.23506 0.26110 0.26371 0.28984 0.32440 Alpha virt. eigenvalues -- 0.37200 0.40121 0.48097 0.52414 0.54762 Alpha virt. eigenvalues -- 0.57102 0.57315 0.60236 0.61370 0.62011 Alpha virt. eigenvalues -- 0.64256 0.66966 0.67655 0.68688 0.71911 Alpha virt. eigenvalues -- 0.74262 0.76331 0.82547 0.86566 0.86749 Alpha virt. eigenvalues -- 0.88621 0.89820 0.92157 0.94015 0.94956 Alpha virt. eigenvalues -- 0.96053 0.96626 0.99507 1.02103 1.09653 Alpha virt. eigenvalues -- 1.14119 1.21869 1.23593 1.27379 1.32314 Alpha virt. eigenvalues -- 1.34361 1.48366 1.56334 1.66559 1.66642 Alpha virt. eigenvalues -- 1.68825 1.72768 1.77094 1.88950 1.93152 Alpha virt. eigenvalues -- 1.95232 1.99657 1.99678 2.06504 2.10303 Alpha virt. eigenvalues -- 2.12970 2.17226 2.18986 2.20738 2.23224 Alpha virt. eigenvalues -- 2.29542 2.39771 2.40567 2.47301 2.53041 Alpha virt. eigenvalues -- 2.57331 2.61319 2.76671 2.78469 2.80989 Alpha virt. eigenvalues -- 2.89512 4.10710 4.12754 4.19251 4.31032 Alpha virt. eigenvalues -- 4.36433 4.57614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.800978 0.411330 0.375096 -0.052322 -0.031333 -0.034450 2 C 0.411330 5.080692 -0.059087 0.308363 0.376807 0.369864 3 H 0.375096 -0.059087 0.628283 -0.005451 0.004843 0.001224 4 C -0.052322 0.308363 -0.005451 5.080692 -0.032053 -0.034093 5 H -0.031333 0.376807 0.004843 -0.032053 0.567682 -0.033847 6 H -0.034450 0.369864 0.001224 -0.034093 -0.033847 0.581630 7 C -0.008168 -0.052322 -0.017627 0.411330 0.001774 0.001535 8 H 0.001774 -0.032053 -0.000385 0.376807 -0.011059 0.004171 9 H 0.001535 -0.034093 0.000364 0.369864 0.004171 -0.010392 10 H -0.017627 -0.005451 -0.015613 -0.059087 -0.000385 0.000364 11 C 0.656146 -0.044748 -0.043030 0.005012 -0.007815 -0.002832 12 H -0.024304 0.005472 -0.007874 -0.000258 0.000077 -0.000198 13 H -0.036587 -0.012860 0.006137 0.000167 0.005633 0.000641 14 C 0.001267 0.005012 0.002230 -0.044748 -0.000001 -0.000159 15 H 0.000003 0.000167 -0.000070 -0.012860 -0.000035 -0.000006 16 H 0.000142 -0.000258 0.000091 0.005472 0.000005 0.000005 7 8 9 10 11 12 1 C -0.008168 0.001774 0.001535 -0.017627 0.656146 -0.024304 2 C -0.052322 -0.032053 -0.034093 -0.005451 -0.044748 0.005472 3 H -0.017627 -0.000385 0.000364 -0.015613 -0.043030 -0.007874 4 C 0.411330 0.376807 0.369864 -0.059087 0.005012 -0.000258 5 H 0.001774 -0.011059 0.004171 -0.000385 -0.007815 0.000077 6 H 0.001535 0.004171 -0.010392 0.000364 -0.002832 -0.000198 7 C 4.800978 -0.031333 -0.034450 0.375096 0.001267 0.000142 8 H -0.031333 0.567682 -0.033847 0.004843 -0.000001 0.000005 9 H -0.034450 -0.033847 0.581630 0.001224 -0.000159 0.000005 10 H 0.375096 0.004843 0.001224 0.628283 0.002230 0.000091 11 C 0.001267 -0.000001 -0.000159 0.002230 5.053051 0.362773 12 H 0.000142 0.000005 0.000005 0.000091 0.362773 0.570888 13 H 0.000003 -0.000035 -0.000006 -0.000070 0.371777 -0.042444 14 C 0.656146 -0.007815 -0.002832 -0.043030 -0.000371 0.000006 15 H -0.036587 0.005633 0.000641 0.006137 0.000004 0.000000 16 H -0.024304 0.000077 -0.000198 -0.007874 0.000006 0.000000 13 14 15 16 1 C -0.036587 0.001267 0.000003 0.000142 2 C -0.012860 0.005012 0.000167 -0.000258 3 H 0.006137 0.002230 -0.000070 0.000091 4 C 0.000167 -0.044748 -0.012860 0.005472 5 H 0.005633 -0.000001 -0.000035 0.000005 6 H 0.000641 -0.000159 -0.000006 0.000005 7 C 0.000003 0.656146 -0.036587 -0.024304 8 H -0.000035 -0.007815 0.005633 0.000077 9 H -0.000006 -0.002832 0.000641 -0.000198 10 H -0.000070 -0.043030 0.006137 -0.007874 11 C 0.371777 -0.000371 0.000004 0.000006 12 H -0.042444 0.000006 0.000000 0.000000 13 H 0.572586 0.000004 0.000000 0.000000 14 C 0.000004 5.053051 0.371777 0.362773 15 H 0.000000 0.371777 0.572586 -0.042444 16 H 0.000000 0.362773 -0.042444 0.570888 Mulliken charges: 1 1 C -0.043478 2 C -0.316834 3 H 0.130871 4 C -0.316834 5 H 0.155537 6 H 0.156544 7 C -0.043478 8 H 0.155537 9 H 0.156544 10 H 0.130871 11 C -0.353310 12 H 0.135618 13 H 0.135054 14 C -0.353310 15 H 0.135054 16 H 0.135618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087392 2 C -0.004754 4 C -0.004754 7 C 0.087392 11 C -0.082638 14 C -0.082638 Electronic spatial extent (au): = 757.9736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4448 Z= -0.1195 Tot= 0.4606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3824 YY= -36.1339 ZZ= -38.7080 XY= 0.0000 XZ= 0.0000 YZ= 1.5285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3076 YY= 1.9408 ZZ= -0.6332 XY= 0.0000 XZ= 0.0000 YZ= 1.5285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6380 ZZZ= -0.0270 XYY= 0.0000 XXY= -0.6245 XXZ= 7.3186 XZZ= 0.0000 YZZ= 2.9734 YYZ= -2.4175 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.5172 YYYY= -225.6521 ZZZZ= -74.5723 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.2441 ZZZX= 0.0000 ZZZY= 2.6138 XXYY= -151.2395 XXZZ= -140.0770 YYZZ= -49.5899 XXYZ= 2.9948 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.188296398270D+02 E-N=-9.798633832008D+02 KE= 2.324774725644D+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 -0.017272345 0.050416873 -0.034072478 2 6 0.025996510 -0.002777253 0.028352058 3 1 0.009279860 0.010728457 -0.010083955 4 6 0.031399934 0.015403565 0.016252637 5 1 -0.010312140 0.012366041 -0.005272827 6 1 0.003884302 -0.002228288 -0.018416795 7 6 -0.043653472 -0.038346752 0.025000575 8 1 -0.015285015 -0.004365973 0.005862488 9 1 -0.000456725 -0.016834420 -0.008696261 10 1 0.001439382 -0.015652238 0.007472577 11 6 0.002131188 -0.039012666 0.008033671 12 1 0.007880886 0.010008671 0.002910200 13 1 -0.006789727 0.010290265 -0.004587006 14 6 0.019105194 0.018099057 -0.029974762 15 1 -0.011185996 -0.004501782 0.005257196 16 1 0.003838164 -0.003593558 0.011962681 ------------------------------------------------------------------- Cartesian Forces: Max 0.050416873 RMS 0.018677692 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 0.122642040 RMS 0.027210106 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=-1.41686660D-01 EMin= 2.36824043D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.27049014 RMS(Int)= 0.01261665 Iteration 2 RMS(Cart)= 0.02934845 RMS(Int)= 0.00079334 Iteration 3 RMS(Cart)= 0.00057733 RMS(Int)= 0.00077017 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00077017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00023 0.00000 0.00028 0.00028 2.91045 R2 2.02201 -0.00472 0.00000 -0.00468 -0.00468 2.01733 R3 2.56096 -0.01895 0.00000 -0.01416 -0.01416 2.54679 R4 2.91018 0.06161 0.00000 0.07348 0.07348 2.98366 R5 2.02201 0.01603 0.00000 0.01588 0.01588 2.03788 R6 2.02201 0.01859 0.00000 0.01841 0.01841 2.04042 R7 2.91018 0.00023 0.00000 0.00028 0.00028 2.91045 R8 2.02201 0.01603 0.00000 0.01588 0.01588 2.03788 R9 2.02201 0.01859 0.00000 0.01841 0.01841 2.04042 R10 2.02201 -0.00472 0.00000 -0.00468 -0.00468 2.01733 R11 2.56096 -0.01895 0.00000 -0.01416 -0.01416 2.54679 R12 2.02201 0.01210 0.00000 0.01199 0.01199 2.03399 R13 2.02201 0.01222 0.00000 0.01210 0.01210 2.03411 R14 2.02201 0.01222 0.00000 0.01210 0.01210 2.03411 R15 2.02201 0.01210 0.00000 0.01199 0.01199 2.03399 A1 2.09440 0.01022 0.00000 0.01765 0.01762 2.11201 A2 2.09440 0.00292 0.00000 0.00411 0.00409 2.09848 A3 2.09440 -0.01314 0.00000 -0.02176 -0.02179 2.07261 A4 1.91063 0.12264 0.00000 0.17838 0.17865 2.08929 A5 1.91063 -0.03844 0.00000 -0.05426 -0.05428 1.85635 A6 1.91063 -0.03698 0.00000 -0.04809 -0.04984 1.86080 A7 1.91063 -0.03375 0.00000 -0.04599 -0.04533 1.86531 A8 1.91063 -0.02724 0.00000 -0.03060 -0.03117 1.87946 A9 1.91063 0.01377 0.00000 0.00056 -0.00252 1.90811 A10 1.91063 0.12264 0.00000 0.17838 0.17865 2.08929 A11 1.91063 -0.03375 0.00000 -0.04599 -0.04533 1.86531 A12 1.91063 -0.02724 0.00000 -0.03060 -0.03117 1.87946 A13 1.91063 -0.03844 0.00000 -0.05426 -0.05428 1.85635 A14 1.91063 -0.03698 0.00000 -0.04809 -0.04984 1.86080 A15 1.91063 0.01377 0.00000 0.00056 -0.00252 1.90811 A16 2.09440 0.01022 0.00000 0.01765 0.01762 2.11201 A17 2.09440 0.00292 0.00000 0.00411 0.00409 2.09848 A18 2.09440 -0.01314 0.00000 -0.02176 -0.02179 2.07261 A19 2.09440 0.00341 0.00000 0.00575 0.00575 2.10014 A20 2.09440 0.00300 0.00000 0.00506 0.00506 2.09945 A21 2.09440 -0.00640 0.00000 -0.01081 -0.01081 2.08359 A22 2.09440 0.00300 0.00000 0.00506 0.00506 2.09945 A23 2.09440 0.00341 0.00000 0.00575 0.00575 2.10014 A24 2.09440 -0.00640 0.00000 -0.01081 -0.01081 2.08359 D1 0.52360 0.00934 0.00000 0.02965 0.02980 0.55340 D2 2.61799 0.01957 0.00000 0.04934 0.04814 2.66614 D3 -1.57080 -0.00975 0.00000 -0.01265 -0.01142 -1.58221 D4 -2.61799 0.00520 0.00000 0.01594 0.01596 -2.60204 D5 -0.52360 0.01543 0.00000 0.03562 0.03430 -0.48929 D6 1.57080 -0.01390 0.00000 -0.02637 -0.02526 1.54554 D7 3.14159 0.00286 0.00000 0.00922 0.00913 -3.13246 D8 0.00000 0.00335 0.00000 0.01073 0.01064 0.01064 D9 0.00000 -0.00129 0.00000 -0.00449 -0.00440 -0.00440 D10 3.14159 -0.00079 0.00000 -0.00299 -0.00289 3.13870 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09440 0.00736 0.00000 0.01462 0.01388 2.10828 D13 -2.09440 -0.01313 0.00000 -0.03160 -0.03203 -2.12643 D14 -2.09440 -0.00736 0.00000 -0.01462 -0.01388 -2.10828 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.09440 -0.02049 0.00000 -0.04622 -0.04592 2.04848 D17 2.09440 0.01313 0.00000 0.03160 0.03203 2.12643 D18 -2.09440 0.02049 0.00000 0.04622 0.04592 -2.04848 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.52360 -0.00934 0.00000 -0.02965 -0.02980 -0.55340 D21 2.61799 -0.00520 0.00000 -0.01594 -0.01596 2.60204 D22 -2.61799 -0.01957 0.00000 -0.04934 -0.04814 -2.66614 D23 0.52360 -0.01543 0.00000 -0.03562 -0.03430 0.48929 D24 1.57080 0.00975 0.00000 0.01265 0.01142 1.58221 D25 -1.57080 0.01390 0.00000 0.02637 0.02526 -1.54554 D26 0.00000 -0.00335 0.00000 -0.01073 -0.01064 -0.01064 D27 3.14159 -0.00286 0.00000 -0.00922 -0.00913 3.13246 D28 3.14159 0.00079 0.00000 0.00299 0.00289 -3.13870 D29 0.00000 0.00129 0.00000 0.00449 0.00440 0.00440 Item Value Threshold Converged? Maximum Force 0.122642 0.000450 NO RMS Force 0.027210 0.000300 NO Maximum Displacement 0.875636 0.001800 NO RMS Displacement 0.289818 0.001200 NO Predicted change in Energy=-6.134507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.691635 0.291569 -0.034075 2 6 0 1.530549 -0.611552 -0.490472 3 1 0 3.533002 -0.113618 0.483161 4 6 0 1.151332 -1.887489 0.358676 5 1 0 0.653282 0.014772 -0.523164 6 1 0 1.771002 -0.942201 -1.489823 7 6 0 1.945784 -2.217970 1.636048 8 1 0 0.123698 -1.767099 0.662688 9 1 0 1.234221 -2.748289 -0.287854 10 1 0 2.980996 -1.970934 1.719223 11 6 0 2.667644 1.612993 -0.297841 12 1 0 3.482199 2.244162 0.013027 13 1 0 1.832724 2.047254 -0.820306 14 6 0 1.343451 -2.842468 2.667312 15 1 0 0.301306 -3.105451 2.608870 16 1 0 1.899326 -3.081677 3.557421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540146 0.000000 3 H 1.067525 2.281605 0.000000 4 C 2.697236 1.578884 2.972283 0.000000 5 H 2.114405 1.078401 3.053189 2.155063 0.000000 6 H 2.118716 1.079745 2.771978 2.166682 1.760547 7 C 3.105381 2.697236 2.876926 1.540146 3.364208 8 H 3.364208 2.155063 3.793360 1.078401 2.204942 9 H 3.380710 2.166682 3.580552 1.079745 2.833261 10 H 2.876926 2.972283 2.298300 2.281605 3.793360 11 C 1.347705 2.505732 2.083266 3.870864 2.581227 12 H 2.107089 3.495361 2.404732 4.756359 3.641490 13 H 2.106731 2.696173 3.042916 4.163712 2.368620 14 C 4.351698 3.870864 4.124472 2.505732 4.338121 15 H 4.923269 4.163712 4.890150 2.696173 4.435011 16 H 4.990530 4.756360 4.574860 3.495361 5.271793 6 7 8 9 10 6 H 0.000000 7 C 3.380710 0.000000 8 H 2.833261 2.114405 0.000000 9 H 2.234909 2.118716 1.760547 0.000000 10 H 3.580552 1.067525 3.053189 2.771978 0.000000 11 C 2.958683 4.351698 4.338121 4.590815 4.124472 12 H 3.916588 4.990529 5.271792 5.483475 4.574860 13 H 3.064132 4.923270 4.435011 4.861990 4.890150 14 C 4.590815 1.347705 2.581227 2.958683 2.083266 15 H 4.861990 2.106731 2.368619 3.064132 3.042916 16 H 5.483475 2.107089 3.641490 3.916587 2.404732 11 12 13 14 15 11 C 0.000000 12 H 1.076342 0.000000 13 H 1.076403 1.858489 0.000000 14 C 5.513324 6.123175 6.025964 0.000000 15 H 6.025964 6.743504 6.376116 1.076403 0.000000 16 H 6.123176 6.590355 6.743505 1.076342 1.858489 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 1.552690 -0.401072 -0.273349 2 6 0 0.789442 0.920884 -0.068573 3 1 0 1.149150 -1.180715 -0.880737 4 6 0 -0.789442 0.920884 -0.068573 5 1 0 1.102471 1.307301 0.888319 6 1 0 1.117454 1.590901 -0.849171 7 6 0 -1.552690 -0.401072 -0.273349 8 1 0 -1.102471 1.307301 0.888319 9 1 0 -1.117454 1.590901 -0.849171 10 1 0 -1.149150 -1.180715 -0.880737 11 6 0 2.756662 -0.585900 0.303364 12 1 0 3.295177 -1.505865 0.154434 13 1 0 3.188059 0.184905 0.918505 14 6 0 -2.756662 -0.585900 0.303364 15 1 0 -3.188058 0.184905 0.918506 16 1 0 -3.295178 -1.505864 0.154432 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5789967 1.6013107 1.4288171 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9500820742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999346 0.036173 0.000000 0.000000 Ang= 4.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592639060 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0101 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 -0.026751657 0.016503933 -0.011814122 2 6 0.019732846 -0.004275826 0.023003829 3 1 0.010611118 -0.009043078 0.005811466 4 6 0.025058971 0.013644896 0.011077491 5 1 -0.007901589 0.006187649 -0.006706982 6 1 -0.001270544 -0.002632951 -0.012057030 7 6 -0.033124043 -0.004937023 0.002455050 8 1 -0.011124679 -0.004656941 0.000510195 9 1 -0.003216740 -0.009181270 -0.007699054 10 1 0.014398706 0.003700780 -0.002669767 11 6 0.004526314 -0.025715172 0.008538516 12 1 0.004220048 0.007007290 -0.000557040 13 1 -0.004720260 0.006740406 -0.002739523 14 6 0.016192423 0.013537290 -0.017584404 15 1 -0.007499975 -0.002612480 0.003484857 16 1 0.000869062 -0.004267502 0.006946518 ------------------------------------------------------------------- Cartesian Forces: Max 0.033124043 RMS 0.012057715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014611256 RMS 0.006325328 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.19D-02 DEPred=-6.13D-02 R= 3.56D-01 Trust test= 3.56D-01 RLast= 3.29D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01189 0.01194 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03347 Eigenvalues --- 0.03370 0.05221 0.05481 0.10243 0.10273 Eigenvalues --- 0.13422 0.13426 0.15949 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16091 0.21808 0.22000 Eigenvalues --- 0.22201 0.27890 0.28336 0.28519 0.36186 Eigenvalues --- 0.36930 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53505 Eigenvalues --- 0.53930 0.78545 RFO step: Lambda=-5.67025150D-03 EMin= 2.36824043D-03 Quartic linear search produced a step of -0.18028. Iteration 1 RMS(Cart)= 0.07444284 RMS(Int)= 0.00153888 Iteration 2 RMS(Cart)= 0.00239750 RMS(Int)= 0.00011841 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00011840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91045 -0.01200 -0.00005 -0.03369 -0.03374 2.87671 R2 2.01733 0.01461 0.00084 0.03009 0.03093 2.04826 R3 2.54679 -0.01283 0.00255 -0.02443 -0.02188 2.52491 R4 2.98366 -0.00647 -0.01325 0.00387 -0.00938 2.97428 R5 2.03788 0.01022 -0.00286 0.02741 0.02455 2.06243 R6 2.04042 0.01168 -0.00332 0.03142 0.02810 2.06852 R7 2.91045 -0.01200 -0.00005 -0.03369 -0.03374 2.87671 R8 2.03788 0.01022 -0.00286 0.02741 0.02455 2.06243 R9 2.04042 0.01168 -0.00332 0.03142 0.02810 2.06852 R10 2.01733 0.01461 0.00084 0.03009 0.03093 2.04826 R11 2.54679 -0.01283 0.00255 -0.02443 -0.02188 2.52491 R12 2.03399 0.00714 -0.00216 0.01945 0.01729 2.05128 R13 2.03411 0.00771 -0.00218 0.02072 0.01853 2.05264 R14 2.03411 0.00771 -0.00218 0.02072 0.01853 2.05264 R15 2.03399 0.00714 -0.00216 0.01945 0.01729 2.05128 A1 2.11201 -0.00888 -0.00318 -0.03369 -0.03686 2.07515 A2 2.09848 0.01042 -0.00074 0.03888 0.03815 2.13663 A3 2.07261 -0.00155 0.00393 -0.00520 -0.00126 2.07134 A4 2.08929 -0.01164 -0.03221 0.00375 -0.02846 2.06083 A5 1.85635 0.00318 0.00979 0.00150 0.01148 1.86783 A6 1.86080 0.00469 0.00898 -0.00023 0.00894 1.86974 A7 1.86531 0.00509 0.00817 0.01415 0.02234 1.88765 A8 1.87946 0.00298 0.00562 -0.00628 -0.00062 1.87884 A9 1.90811 -0.00441 0.00045 -0.01514 -0.01417 1.89394 A10 2.08929 -0.01164 -0.03221 0.00375 -0.02846 2.06083 A11 1.86531 0.00509 0.00817 0.01415 0.02234 1.88765 A12 1.87946 0.00298 0.00562 -0.00628 -0.00062 1.87884 A13 1.85635 0.00318 0.00979 0.00150 0.01148 1.86783 A14 1.86080 0.00469 0.00898 -0.00023 0.00894 1.86974 A15 1.90811 -0.00441 0.00045 -0.01514 -0.01417 1.89394 A16 2.11201 -0.00888 -0.00318 -0.03369 -0.03686 2.07515 A17 2.09848 0.01042 -0.00074 0.03888 0.03815 2.13663 A18 2.07261 -0.00155 0.00393 -0.00520 -0.00126 2.07134 A19 2.10014 0.00256 -0.00104 0.01378 0.01273 2.11287 A20 2.09945 0.00265 -0.00091 0.01412 0.01319 2.11264 A21 2.08359 -0.00521 0.00195 -0.02788 -0.02595 2.05764 A22 2.09945 0.00265 -0.00091 0.01412 0.01319 2.11264 A23 2.10014 0.00256 -0.00104 0.01378 0.01273 2.11287 A24 2.08359 -0.00521 0.00195 -0.02788 -0.02595 2.05764 D1 0.55340 0.00055 -0.00537 0.01010 0.00471 0.55811 D2 2.66614 0.00207 -0.00868 0.03290 0.02442 2.69055 D3 -1.58221 0.00078 0.00206 0.01614 0.01802 -1.56420 D4 -2.60204 0.00002 -0.00288 0.00951 0.00662 -2.59542 D5 -0.48929 0.00154 -0.00618 0.03230 0.02632 -0.46298 D6 1.54554 0.00025 0.00455 0.01555 0.01992 1.56546 D7 -3.13246 0.00141 -0.00165 0.02672 0.02508 -3.10739 D8 0.01064 0.00107 -0.00192 0.01712 0.01521 0.02584 D9 -0.00440 0.00083 0.00079 0.02590 0.02669 0.02229 D10 3.13870 0.00050 0.00052 0.01630 0.01682 -3.12766 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10828 0.00051 -0.00250 0.01657 0.01407 2.12235 D13 -2.12643 -0.00049 0.00578 0.00304 0.00878 -2.11765 D14 -2.10828 -0.00051 0.00250 -0.01657 -0.01407 -2.12235 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.04848 -0.00100 0.00828 -0.01352 -0.00529 2.04319 D17 2.12643 0.00049 -0.00578 -0.00304 -0.00878 2.11765 D18 -2.04848 0.00100 -0.00828 0.01352 0.00529 -2.04319 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.55340 -0.00055 0.00537 -0.01010 -0.00471 -0.55811 D21 2.60204 -0.00002 0.00288 -0.00951 -0.00662 2.59542 D22 -2.66614 -0.00207 0.00868 -0.03290 -0.02442 -2.69055 D23 0.48929 -0.00154 0.00618 -0.03230 -0.02632 0.46298 D24 1.58221 -0.00078 -0.00206 -0.01614 -0.01802 1.56420 D25 -1.54554 -0.00025 -0.00455 -0.01555 -0.01992 -1.56546 D26 -0.01064 -0.00107 0.00192 -0.01712 -0.01520 -0.02584 D27 3.13246 -0.00141 0.00165 -0.02672 -0.02507 3.10739 D28 -3.13870 -0.00050 -0.00052 -0.01630 -0.01682 3.12766 D29 0.00440 -0.00083 -0.00079 -0.02590 -0.02669 -0.02229 Item Value Threshold Converged? Maximum Force 0.014611 0.000450 NO RMS Force 0.006325 0.000300 NO Maximum Displacement 0.183613 0.001800 NO RMS Displacement 0.075001 0.001200 NO Predicted change in Energy=-3.457001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646132 0.256173 -0.015990 2 6 0 1.510957 -0.626058 -0.516404 3 1 0 3.466623 -0.202080 0.524034 4 6 0 1.132933 -1.897984 0.330075 5 1 0 0.624999 0.006586 -0.593725 6 1 0 1.784741 -0.965019 -1.520557 7 6 0 1.923943 -2.173750 1.601147 8 1 0 0.083627 -1.814948 0.618523 9 1 0 1.247292 -2.773353 -0.317094 10 1 0 2.967174 -1.882557 1.642408 11 6 0 2.675938 1.574826 -0.229291 12 1 0 3.511926 2.178285 0.110190 13 1 0 1.867916 2.075701 -0.754724 14 6 0 1.383314 -2.774418 2.665172 15 1 0 0.338337 -3.070815 2.670332 16 1 0 1.976297 -2.988590 3.548794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522290 0.000000 3 H 1.083894 2.255415 0.000000 4 C 2.655170 1.573921 2.891336 0.000000 5 H 2.116849 1.091393 3.060679 2.176876 0.000000 6 H 2.120619 1.094612 2.755206 2.172584 1.774271 7 C 3.006861 2.655170 2.725347 1.522290 3.355381 8 H 3.355381 2.176876 3.748991 1.091393 2.254022 9 H 3.350439 2.172584 3.499196 1.094612 2.862138 10 H 2.725347 2.891336 2.079474 2.255415 3.748991 11 C 1.336126 2.506692 2.085684 3.841116 2.607401 12 H 2.111880 3.501548 2.416497 4.724821 3.680506 13 H 2.112352 2.735638 3.062576 4.184156 2.419091 14 C 4.238847 3.841116 3.942280 2.506692 4.350797 15 H 4.859125 4.184156 4.756302 2.735638 4.495180 16 H 4.866709 4.724821 4.374344 3.501548 5.287490 6 7 8 9 10 6 H 0.000000 7 C 3.350439 0.000000 8 H 2.862138 2.116849 0.000000 9 H 2.237688 2.120619 1.774271 0.000000 10 H 3.499196 1.083894 3.060679 2.755205 0.000000 11 C 2.985367 4.238847 4.350797 4.577707 3.942280 12 H 3.939907 4.866708 5.287490 5.461672 4.374344 13 H 3.136781 4.859125 4.495180 4.908158 4.756302 14 C 4.577707 1.336126 2.607401 2.985367 2.085684 15 H 4.908158 2.112352 2.419091 3.136781 3.062576 16 H 5.461672 2.111880 3.680506 3.939907 2.416497 11 12 13 14 15 11 C 0.000000 12 H 1.085489 0.000000 13 H 1.086211 1.860476 0.000000 14 C 5.381888 5.965584 5.954341 0.000000 15 H 5.954341 6.646732 6.368457 1.086211 0.000000 16 H 5.965584 6.393649 6.646733 1.085489 1.860476 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 1.503431 -0.371487 -0.265840 2 6 0 0.786960 0.954191 -0.049930 3 1 0 1.039737 -1.120759 -0.897035 4 6 0 -0.786960 0.954191 -0.049930 5 1 0 1.127011 1.348569 0.909221 6 1 0 1.118844 1.632763 -0.842123 7 6 0 -1.503431 -0.371487 -0.265840 8 1 0 -1.127011 1.348569 0.909221 9 1 0 -1.118844 1.632763 -0.842123 10 1 0 -1.039737 -1.120759 -0.897035 11 6 0 2.690944 -0.641753 0.283705 12 1 0 3.196824 -1.582329 0.089566 13 1 0 3.184229 0.076052 0.932766 14 6 0 -2.690944 -0.641753 0.283705 15 1 0 -3.184228 0.076051 0.932767 16 1 0 -3.196825 -1.582329 0.089566 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1717206 1.6772574 1.4737168 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2601212227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.015472 0.000000 0.000000 Ang= -1.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597509652 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009454565 0.003434409 -0.001984244 2 6 0.008458793 -0.002935795 0.010606500 3 1 0.002784700 -0.002185876 -0.001097317 4 6 0.011362657 0.006834773 0.004104093 5 1 -0.001597247 0.000565408 -0.005240273 6 1 -0.002593648 0.000561487 -0.003208530 7 6 -0.010209595 0.000894023 -0.000293562 8 1 -0.002986251 -0.004108138 -0.002129983 9 1 -0.003341289 -0.001954060 -0.001534421 10 1 0.003028479 -0.001365687 -0.001643186 11 6 0.002251103 -0.005772479 0.002917425 12 1 -0.000215842 0.002113596 -0.000725821 13 1 -0.000146516 0.002492418 -0.000118514 14 6 0.004985924 0.003429252 -0.003206420 15 1 -0.001127762 -0.000809177 0.002078710 16 1 -0.001198940 -0.001194155 0.001475542 ------------------------------------------------------------------- Cartesian Forces: Max 0.011362657 RMS 0.004170246 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 0.004948936 RMS 0.001906560 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= -4.87D-03 DEPred=-3.46D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.0973D-01 Trust test= 1.41D+00 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01212 0.01218 Eigenvalues --- 0.02681 0.02681 0.02682 0.02725 0.03469 Eigenvalues --- 0.03474 0.05223 0.05453 0.10025 0.10080 Eigenvalues --- 0.13287 0.13353 0.14845 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16101 0.20003 0.22000 Eigenvalues --- 0.22134 0.27843 0.28148 0.28519 0.36319 Eigenvalues --- 0.37201 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39136 0.51555 Eigenvalues --- 0.53930 0.62178 RFO step: Lambda=-3.57361093D-03 EMin= 2.36824043D-03 Quartic linear search produced a step of 0.38971. Iteration 1 RMS(Cart)= 0.17218365 RMS(Int)= 0.01049169 Iteration 2 RMS(Cart)= 0.01543632 RMS(Int)= 0.00017145 Iteration 3 RMS(Cart)= 0.00014803 RMS(Int)= 0.00011154 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87671 -0.00385 -0.01315 -0.00494 -0.01809 2.85862 R2 2.04826 0.00249 0.01206 -0.00269 0.00937 2.05763 R3 2.52491 -0.00144 -0.00853 0.00596 -0.00257 2.52234 R4 2.97428 -0.00214 -0.00365 -0.01465 -0.01831 2.95597 R5 2.06243 0.00200 0.00957 -0.00387 0.00570 2.06813 R6 2.06852 0.00212 0.01095 -0.00505 0.00590 2.07442 R7 2.87671 -0.00385 -0.01315 -0.00494 -0.01809 2.85862 R8 2.06243 0.00200 0.00957 -0.00387 0.00570 2.06813 R9 2.06852 0.00212 0.01095 -0.00505 0.00590 2.07442 R10 2.04826 0.00249 0.01206 -0.00269 0.00937 2.05763 R11 2.52491 -0.00144 -0.00853 0.00596 -0.00257 2.52234 R12 2.05128 0.00078 0.00674 -0.00510 0.00164 2.05292 R13 2.05264 0.00132 0.00722 -0.00363 0.00359 2.05623 R14 2.05264 0.00132 0.00722 -0.00363 0.00359 2.05623 R15 2.05128 0.00078 0.00674 -0.00510 0.00164 2.05292 A1 2.07515 -0.00336 -0.01437 -0.01080 -0.02541 2.04974 A2 2.13663 0.00495 0.01487 0.01446 0.02908 2.16571 A3 2.07134 -0.00160 -0.00049 -0.00410 -0.00486 2.06649 A4 2.06083 -0.00167 -0.01109 -0.01501 -0.02593 2.03489 A5 1.86783 0.00105 0.00447 0.01432 0.01893 1.88676 A6 1.86974 0.00108 0.00348 0.01843 0.02196 1.89170 A7 1.88765 0.00082 0.00871 0.00199 0.01087 1.89851 A8 1.87884 0.00126 -0.00024 0.01655 0.01642 1.89526 A9 1.89394 -0.00281 -0.00552 -0.04043 -0.04598 1.84796 A10 2.06083 -0.00167 -0.01109 -0.01501 -0.02593 2.03489 A11 1.88765 0.00082 0.00871 0.00199 0.01087 1.89851 A12 1.87884 0.00126 -0.00024 0.01655 0.01642 1.89526 A13 1.86783 0.00105 0.00447 0.01432 0.01893 1.88676 A14 1.86974 0.00108 0.00348 0.01843 0.02196 1.89170 A15 1.89394 -0.00281 -0.00552 -0.04043 -0.04598 1.84796 A16 2.07515 -0.00336 -0.01437 -0.01080 -0.02541 2.04974 A17 2.13663 0.00495 0.01487 0.01446 0.02908 2.16571 A18 2.07134 -0.00160 -0.00049 -0.00410 -0.00486 2.06649 A19 2.11287 0.00143 0.00496 0.00582 0.01077 2.12364 A20 2.11264 0.00144 0.00514 0.00582 0.01095 2.12359 A21 2.05764 -0.00287 -0.01011 -0.01157 -0.02169 2.03595 A22 2.11264 0.00144 0.00514 0.00582 0.01095 2.12359 A23 2.11287 0.00143 0.00496 0.00582 0.01077 2.12364 A24 2.05764 -0.00287 -0.01011 -0.01157 -0.02169 2.03595 D1 0.55811 0.00168 0.00184 0.21064 0.21239 0.77050 D2 2.69055 0.00248 0.00951 0.21460 0.22396 2.91452 D3 -1.56420 0.00028 0.00702 0.18401 0.19100 -1.37320 D4 -2.59542 0.00098 0.00258 0.16699 0.16966 -2.42576 D5 -0.46298 0.00178 0.01026 0.17096 0.18124 -0.28173 D6 1.56546 -0.00042 0.00776 0.14036 0.14827 1.71373 D7 -3.10739 0.00053 0.00977 0.01298 0.02289 -3.08450 D8 0.02584 0.00067 0.00593 0.02368 0.02974 0.05558 D9 0.02229 -0.00018 0.01040 -0.03062 -0.02035 0.00194 D10 -3.12766 -0.00004 0.00656 -0.01992 -0.01350 -3.14116 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12235 0.00090 0.00548 0.01012 0.01556 2.13791 D13 -2.11765 -0.00130 0.00342 -0.02760 -0.02420 -2.14184 D14 -2.12235 -0.00090 -0.00548 -0.01012 -0.01556 -2.13791 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.04319 -0.00221 -0.00206 -0.03771 -0.03976 2.00343 D17 2.11765 0.00130 -0.00342 0.02760 0.02420 2.14184 D18 -2.04319 0.00221 0.00206 0.03771 0.03976 -2.00343 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.55811 -0.00168 -0.00184 -0.21064 -0.21239 -0.77050 D21 2.59542 -0.00098 -0.00258 -0.16699 -0.16966 2.42576 D22 -2.69055 -0.00248 -0.00951 -0.21460 -0.22396 -2.91452 D23 0.46298 -0.00178 -0.01026 -0.17096 -0.18124 0.28174 D24 1.56420 -0.00028 -0.00702 -0.18401 -0.19100 1.37320 D25 -1.56546 0.00042 -0.00776 -0.14036 -0.14827 -1.71373 D26 -0.02584 -0.00067 -0.00593 -0.02368 -0.02974 -0.05558 D27 3.10739 -0.00053 -0.00977 -0.01298 -0.02289 3.08450 D28 3.12766 0.00004 -0.00656 0.01992 0.01350 3.14116 D29 -0.02229 0.00018 -0.01040 0.03062 0.02035 -0.00194 Item Value Threshold Converged? Maximum Force 0.004949 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.636935 0.001800 NO RMS Displacement 0.175036 0.001200 NO Predicted change in Energy=-3.182030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.637147 0.192886 -0.032919 2 6 0 1.529109 -0.679694 -0.579885 3 1 0 3.526118 -0.305960 0.349807 4 6 0 1.153411 -1.943792 0.261384 5 1 0 0.635918 -0.059020 -0.701143 6 1 0 1.809844 -1.002805 -1.590730 7 6 0 1.936188 -2.165602 1.536678 8 1 0 0.091003 -1.892475 0.519039 9 1 0 1.266038 -2.832528 -0.373032 10 1 0 3.015120 -2.025297 1.494042 11 6 0 2.614557 1.527385 -0.047246 12 1 0 3.455239 2.116014 0.309042 13 1 0 1.753702 2.080284 -0.417672 14 6 0 1.394462 -2.577825 2.684810 15 1 0 0.322597 -2.734901 2.786879 16 1 0 2.001696 -2.774669 3.563838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512718 0.000000 3 H 1.088851 2.234290 0.000000 4 C 2.617914 1.564233 2.884449 0.000000 5 H 2.124828 1.094408 3.085244 2.178674 0.000000 6 H 2.130935 1.097734 2.682700 2.178689 1.749342 7 C 2.918466 2.617914 2.719339 1.512718 3.337100 8 H 3.337100 2.178674 3.787569 1.094408 2.268774 9 H 3.338973 2.178689 3.466122 1.097734 2.863050 10 H 2.719339 2.884450 2.127559 2.234290 3.787570 11 C 1.334767 2.516565 2.085606 3.778792 2.619021 12 H 2.117695 3.509437 2.423354 4.667194 3.701326 13 H 2.119146 2.773848 3.069959 4.124882 2.430312 14 C 4.075188 3.778792 3.893272 2.516565 4.287709 15 H 4.677642 4.124882 4.701236 2.773848 4.407359 16 H 4.706043 4.667194 4.329940 3.509437 5.237381 6 7 8 9 10 6 H 0.000000 7 C 3.338973 0.000000 8 H 2.863050 2.124828 0.000000 9 H 2.264155 2.130935 1.749342 0.000000 10 H 3.466122 1.088851 3.085244 2.682700 0.000000 11 C 3.071118 4.075188 4.287709 4.575312 3.893272 12 H 4.005433 4.706043 5.237381 5.453979 4.329940 13 H 3.299190 4.677642 4.407358 4.937157 4.701236 14 C 4.575312 1.334767 2.619021 3.071118 2.085606 15 H 4.937157 2.119146 2.430312 3.299190 3.069959 16 H 5.453979 2.117695 3.701326 4.005432 2.423354 11 12 13 14 15 11 C 0.000000 12 H 1.086357 0.000000 13 H 1.088110 1.850572 0.000000 14 C 5.079913 5.650062 5.608246 0.000000 15 H 5.608246 6.283669 5.958457 1.088110 0.000000 16 H 5.650062 6.051881 6.283669 1.086357 1.850572 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 1.459233 -0.300732 -0.332802 2 6 0 0.782117 1.011630 -0.004877 3 1 0 1.063780 -0.874025 -1.169790 4 6 0 -0.782117 1.011630 -0.004876 5 1 0 1.134387 1.339785 0.977951 6 1 0 1.132077 1.769443 -0.717805 7 6 0 -1.459233 -0.300732 -0.332801 8 1 0 -1.134387 1.339785 0.977951 9 1 0 -1.132077 1.769443 -0.717805 10 1 0 -1.063780 -0.874025 -1.169790 11 6 0 2.539956 -0.763346 0.299360 12 1 0 3.025940 -1.686777 -0.002742 13 1 0 2.979229 -0.233735 1.142293 14 6 0 -2.539956 -0.763346 0.299360 15 1 0 -2.979229 -0.233735 1.142293 16 1 0 -3.025941 -1.686777 -0.002742 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0992660 1.8209992 1.5670404 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7273739217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 -0.046546 0.000000 0.000000 Ang= -5.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600950079 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001863055 0.001965960 -0.002899750 2 6 0.002009471 0.000997781 0.003242788 3 1 0.000312227 -0.000002291 -0.001588981 4 6 0.002228059 0.001733272 0.002753321 5 1 -0.000408868 0.000989703 -0.001366135 6 1 0.000847048 -0.000386094 -0.000642717 7 6 -0.003160414 -0.002399238 0.000005316 8 1 -0.001098826 -0.001331769 0.000178829 9 1 0.000733158 -0.000769298 -0.000387687 10 1 -0.000133412 -0.001501718 -0.000591099 11 6 -0.000012387 -0.001813571 0.001324795 12 1 0.000011282 0.000418828 0.000247242 13 1 -0.000153567 0.000326773 0.000020921 14 6 0.001035312 0.001711574 -0.001021231 15 1 -0.000257295 -0.000022241 0.000253190 16 1 -0.000088733 0.000082328 0.000471197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242788 RMS 0.001348155 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 0.004170477 RMS 0.001159214 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.44D-03 DEPred=-3.18D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-01 DXNew= 8.4853D-01 2.0200D+00 Trust test= 1.08D+00 RLast= 6.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00237 0.00237 0.01230 0.01326 Eigenvalues --- 0.02676 0.02681 0.02681 0.02737 0.03505 Eigenvalues --- 0.03517 0.05190 0.05681 0.09884 0.09905 Eigenvalues --- 0.13204 0.13206 0.14615 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16231 0.19597 0.21996 Eigenvalues --- 0.22004 0.27832 0.27884 0.28519 0.36469 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.39759 0.52752 Eigenvalues --- 0.53930 0.64629 RFO step: Lambda=-1.80275596D-03 EMin= 1.76489971D-03 Quartic linear search produced a step of 0.68022. Iteration 1 RMS(Cart)= 0.18601156 RMS(Int)= 0.03199325 Iteration 2 RMS(Cart)= 0.06677788 RMS(Int)= 0.00153954 Iteration 3 RMS(Cart)= 0.00227420 RMS(Int)= 0.00008365 Iteration 4 RMS(Cart)= 0.00000332 RMS(Int)= 0.00008363 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85862 -0.00178 -0.01230 -0.00350 -0.01580 2.84282 R2 2.05763 -0.00030 0.00637 -0.00279 0.00358 2.06121 R3 2.52234 -0.00109 -0.00175 -0.00042 -0.00216 2.52018 R4 2.95597 0.00309 -0.01245 0.00835 -0.00410 2.95187 R5 2.06813 0.00105 0.00388 0.00003 0.00390 2.07203 R6 2.07442 0.00092 0.00401 -0.00089 0.00312 2.07754 R7 2.85862 -0.00178 -0.01230 -0.00350 -0.01580 2.84282 R8 2.06813 0.00105 0.00388 0.00003 0.00390 2.07203 R9 2.07442 0.00092 0.00401 -0.00089 0.00312 2.07754 R10 2.05763 -0.00030 0.00637 -0.00279 0.00358 2.06121 R11 2.52234 -0.00109 -0.00175 -0.00042 -0.00216 2.52018 R12 2.05292 0.00032 0.00112 -0.00090 0.00021 2.05313 R13 2.05623 0.00028 0.00244 -0.00176 0.00069 2.05692 R14 2.05623 0.00028 0.00244 -0.00176 0.00069 2.05692 R15 2.05292 0.00032 0.00112 -0.00090 0.00021 2.05313 A1 2.04974 -0.00076 -0.01728 -0.00074 -0.01825 2.03149 A2 2.16571 0.00103 0.01978 -0.00322 0.01633 2.18204 A3 2.06649 -0.00026 -0.00330 0.00625 0.00271 2.06920 A4 2.03489 0.00417 -0.01764 0.00064 -0.01686 2.01803 A5 1.88676 -0.00141 0.01288 -0.00470 0.00827 1.89503 A6 1.89170 -0.00178 0.01494 -0.01312 0.00193 1.89362 A7 1.89851 -0.00103 0.00739 0.00223 0.00972 1.90823 A8 1.89526 -0.00055 0.01117 -0.00050 0.01075 1.90601 A9 1.84796 0.00028 -0.03128 0.01735 -0.01398 1.83398 A10 2.03489 0.00417 -0.01764 0.00064 -0.01686 2.01803 A11 1.89851 -0.00103 0.00739 0.00223 0.00972 1.90823 A12 1.89526 -0.00055 0.01117 -0.00050 0.01075 1.90601 A13 1.88676 -0.00141 0.01287 -0.00470 0.00827 1.89503 A14 1.89170 -0.00178 0.01494 -0.01312 0.00193 1.89362 A15 1.84796 0.00028 -0.03128 0.01735 -0.01398 1.83398 A16 2.04974 -0.00076 -0.01728 -0.00074 -0.01825 2.03149 A17 2.16571 0.00103 0.01978 -0.00322 0.01633 2.18204 A18 2.06649 -0.00026 -0.00330 0.00625 0.00271 2.06920 A19 2.12364 0.00024 0.00733 -0.00275 0.00455 2.12819 A20 2.12359 0.00010 0.00745 -0.00392 0.00349 2.12709 A21 2.03595 -0.00035 -0.01475 0.00668 -0.00810 2.02784 A22 2.12359 0.00010 0.00745 -0.00392 0.00349 2.12709 A23 2.12364 0.00024 0.00733 -0.00275 0.00455 2.12819 A24 2.03595 -0.00035 -0.01475 0.00668 -0.00810 2.02784 D1 0.77050 0.00107 0.14447 0.11133 0.25581 1.02630 D2 2.91452 0.00155 0.15235 0.11095 0.26324 -3.10543 D3 -1.37320 0.00025 0.12992 0.12216 0.25209 -1.12111 D4 -2.42576 0.00120 0.11541 0.16173 0.27717 -2.14858 D5 -0.28173 0.00168 0.12329 0.16134 0.28460 0.00287 D6 1.71373 0.00038 0.10086 0.17256 0.27345 1.98719 D7 -3.08450 -0.00025 0.01557 -0.03764 -0.02205 -3.10655 D8 0.05558 0.00001 0.02023 -0.02793 -0.00768 0.04790 D9 0.00194 -0.00013 -0.01384 0.01300 -0.00086 0.00108 D10 -3.14116 0.00013 -0.00918 0.02271 0.01351 -3.12765 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13791 0.00031 0.01058 -0.00399 0.00658 2.14449 D13 -2.14184 -0.00019 -0.01646 0.01740 0.00098 -2.14086 D14 -2.13791 -0.00031 -0.01058 0.00399 -0.00658 -2.14449 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.00343 -0.00050 -0.02704 0.02139 -0.00560 1.99783 D17 2.14184 0.00019 0.01646 -0.01740 -0.00098 2.14086 D18 -2.00343 0.00050 0.02704 -0.02139 0.00560 -1.99783 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.77050 -0.00107 -0.14447 -0.11133 -0.25581 -1.02630 D21 2.42576 -0.00120 -0.11541 -0.16173 -0.27717 2.14858 D22 -2.91452 -0.00155 -0.15235 -0.11095 -0.26324 3.10543 D23 0.28174 -0.00168 -0.12328 -0.16134 -0.28460 -0.00287 D24 1.37320 -0.00025 -0.12992 -0.12216 -0.25209 1.12111 D25 -1.71373 -0.00038 -0.10086 -0.17256 -0.27345 -1.98719 D26 -0.05558 -0.00001 -0.02023 0.02793 0.00768 -0.04790 D27 3.08450 0.00025 -0.01557 0.03764 0.02205 3.10655 D28 3.14116 -0.00013 0.00918 -0.02271 -0.01351 3.12765 D29 -0.00194 0.00013 0.01384 -0.01300 0.00086 -0.00108 Item Value Threshold Converged? Maximum Force 0.004170 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.993995 0.001800 NO RMS Displacement 0.247081 0.001200 NO Predicted change in Energy=-2.398996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.642607 0.123483 -0.083440 2 6 0 1.552690 -0.739854 -0.657734 3 1 0 3.607032 -0.358673 0.081280 4 6 0 1.177513 -2.002198 0.182368 5 1 0 0.658546 -0.122335 -0.804128 6 1 0 1.852122 -1.053617 -1.667952 7 6 0 1.954908 -2.190391 1.456465 8 1 0 0.108993 -1.971395 0.426439 9 1 0 1.303214 -2.900509 -0.438828 10 1 0 3.037789 -2.273985 1.355939 11 6 0 2.522507 1.421543 0.197925 12 1 0 3.353984 2.005544 0.582635 13 1 0 1.582109 1.953591 0.066199 14 6 0 1.417457 -2.296575 2.672369 15 1 0 0.344989 -2.208901 2.836378 16 1 0 2.025688 -2.463724 3.556976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504354 0.000000 3 H 1.090745 2.216250 0.000000 4 C 2.595318 1.562064 2.934955 0.000000 5 H 2.125162 1.096473 3.087616 2.185495 0.000000 6 H 2.126290 1.099385 2.573416 2.185999 1.743015 7 C 2.863258 2.595318 2.824152 1.504354 3.326814 8 H 3.326813 2.185495 3.867335 1.096473 2.288083 9 H 3.326380 2.185999 3.469730 1.099385 2.875290 10 H 2.824152 2.934955 2.370066 2.216250 3.867335 11 C 1.333623 2.518796 2.087815 3.678485 2.619546 12 H 2.119403 3.510041 2.430003 4.578126 3.703562 13 H 2.120458 2.789191 3.073614 3.978123 2.433086 14 C 3.866802 3.678485 3.906845 2.518796 4.170047 15 H 4.386844 3.978123 4.653475 2.789191 4.207773 16 H 4.508532 4.578126 4.360315 3.510041 5.135213 6 7 8 9 10 6 H 0.000000 7 C 3.326380 0.000000 8 H 2.875290 2.125162 0.000000 9 H 2.285401 2.126290 1.743015 0.000000 10 H 3.469729 1.090745 3.087616 2.573416 0.000000 11 C 3.171329 3.866802 4.170047 4.535666 3.906845 12 H 4.084017 4.508532 5.135212 5.414647 4.360315 13 H 3.481880 4.386844 4.207773 4.888263 4.653475 14 C 4.535666 1.333623 2.619546 3.171329 2.087815 15 H 4.888263 2.120458 2.433086 3.481880 3.073614 16 H 5.414647 2.119403 3.703562 4.084017 2.430003 11 12 13 14 15 11 C 0.000000 12 H 1.086469 0.000000 13 H 1.088473 1.846333 0.000000 14 C 4.600913 5.159976 4.988300 0.000000 15 H 4.988300 5.647562 5.150796 1.088473 0.000000 16 H 5.159976 5.530410 5.647562 1.086469 1.846333 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 1.431629 -0.184906 -0.414417 2 6 0 0.781032 1.074726 0.088706 3 1 0 1.185033 -0.484191 -1.433899 4 6 0 -0.781032 1.074726 0.088706 5 1 0 1.144042 1.273868 1.103999 6 1 0 1.142701 1.919253 -0.515130 7 6 0 -1.431629 -0.184906 -0.414417 8 1 0 -1.144042 1.273868 1.103999 9 1 0 -1.142701 1.919253 -0.515130 10 1 0 -1.185033 -0.484191 -1.433899 11 6 0 2.300457 -0.925526 0.274910 12 1 0 2.765205 -1.810823 -0.150147 13 1 0 2.575398 -0.683865 1.299986 14 6 0 -2.300457 -0.925526 0.274910 15 1 0 -2.575398 -0.683865 1.299986 16 1 0 -2.765205 -1.810823 -0.150147 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9790078 2.0677415 1.7099075 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6449100549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997769 -0.066761 0.000000 0.000000 Ang= -7.66 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602882126 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0102 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 0.001414258 0.001949477 -0.000742372 2 6 -0.001190192 0.002413646 -0.002726283 3 1 0.000016745 0.000468661 -0.000682545 4 6 -0.002694157 -0.002646698 0.000641418 5 1 -0.000063646 0.000161731 0.001027068 6 1 0.000998210 -0.000963169 0.000539613 7 6 0.000302533 -0.001791099 0.001747025 8 1 0.000146252 0.000867970 0.000557060 9 1 0.001396343 0.000376420 -0.000351897 10 1 -0.000343451 -0.000743277 0.000124009 11 6 -0.000469792 -0.000228674 0.000832124 12 1 0.000403703 -0.000170846 0.000285280 13 1 -0.000106467 -0.000256677 -0.000778412 14 6 -0.000111845 0.000975702 0.000030605 15 1 -0.000195643 -0.000556725 -0.000578728 16 1 0.000497148 0.000143560 0.000076034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726283 RMS 0.001059380 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 0.004175274 RMS 0.001019064 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.93D-03 DEPred=-2.40D-03 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-01 DXNew= 1.4270D+00 2.7932D+00 Trust test= 8.05D-01 RLast= 9.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00298 0.01239 0.01335 Eigenvalues --- 0.02681 0.02682 0.02702 0.02748 0.03560 Eigenvalues --- 0.03566 0.05173 0.05850 0.09776 0.09879 Eigenvalues --- 0.13133 0.13153 0.14725 0.15995 0.16000 Eigenvalues --- 0.16000 0.16002 0.16215 0.19628 0.21942 Eigenvalues --- 0.22001 0.27775 0.28257 0.28519 0.36496 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.39738 0.52186 Eigenvalues --- 0.53930 0.61469 RFO step: Lambda=-2.84759692D-04 EMin= 2.36824043D-03 Quartic linear search produced a step of 0.07811. Iteration 1 RMS(Cart)= 0.02887180 RMS(Int)= 0.00038168 Iteration 2 RMS(Cart)= 0.00054640 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84282 0.00151 -0.00123 0.00630 0.00507 2.84789 R2 2.06121 -0.00030 0.00028 -0.00018 0.00010 2.06131 R3 2.52018 -0.00055 -0.00017 -0.00031 -0.00048 2.51971 R4 2.95187 0.00418 -0.00032 0.01022 0.00990 2.96177 R5 2.07203 0.00000 0.00030 -0.00097 -0.00067 2.07137 R6 2.07754 0.00005 0.00024 -0.00087 -0.00062 2.07691 R7 2.84282 0.00151 -0.00123 0.00630 0.00507 2.84789 R8 2.07203 0.00000 0.00030 -0.00097 -0.00067 2.07137 R9 2.07754 0.00005 0.00024 -0.00087 -0.00062 2.07691 R10 2.06121 -0.00030 0.00028 -0.00018 0.00010 2.06131 R11 2.52018 -0.00055 -0.00017 -0.00031 -0.00048 2.51971 R12 2.05313 0.00032 0.00002 0.00037 0.00039 2.05352 R13 2.05692 0.00006 0.00005 -0.00035 -0.00029 2.05662 R14 2.05692 0.00006 0.00005 -0.00035 -0.00029 2.05662 R15 2.05313 0.00032 0.00002 0.00037 0.00039 2.05352 A1 2.03149 0.00042 -0.00143 0.00165 0.00022 2.03171 A2 2.18204 -0.00047 0.00128 -0.00290 -0.00163 2.18041 A3 2.06920 0.00004 0.00021 0.00120 0.00141 2.07060 A4 2.01803 0.00370 -0.00132 0.00384 0.00252 2.02056 A5 1.89503 -0.00123 0.00065 -0.00174 -0.00109 1.89394 A6 1.89362 -0.00117 0.00015 -0.00250 -0.00235 1.89127 A7 1.90823 -0.00132 0.00076 -0.00377 -0.00301 1.90523 A8 1.90601 -0.00142 0.00084 -0.00761 -0.00677 1.89924 A9 1.83398 0.00124 -0.00109 0.01283 0.01174 1.84571 A10 2.01803 0.00370 -0.00132 0.00384 0.00252 2.02056 A11 1.90823 -0.00132 0.00076 -0.00377 -0.00301 1.90523 A12 1.90601 -0.00142 0.00084 -0.00761 -0.00677 1.89924 A13 1.89503 -0.00123 0.00065 -0.00174 -0.00109 1.89394 A14 1.89362 -0.00117 0.00015 -0.00250 -0.00235 1.89127 A15 1.83398 0.00124 -0.00109 0.01283 0.01174 1.84571 A16 2.03149 0.00042 -0.00143 0.00165 0.00022 2.03171 A17 2.18204 -0.00047 0.00128 -0.00290 -0.00163 2.18041 A18 2.06920 0.00004 0.00021 0.00120 0.00141 2.07060 A19 2.12819 -0.00014 0.00036 -0.00133 -0.00101 2.12718 A20 2.12709 -0.00046 0.00027 -0.00324 -0.00301 2.12408 A21 2.02784 0.00060 -0.00063 0.00475 0.00408 2.03192 A22 2.12709 -0.00046 0.00027 -0.00324 -0.00301 2.12408 A23 2.12819 -0.00014 0.00036 -0.00133 -0.00101 2.12718 A24 2.02784 0.00060 -0.00063 0.00475 0.00408 2.03192 D1 1.02630 0.00018 0.01998 0.02009 0.04007 1.06638 D2 -3.10543 0.00011 0.02056 0.01648 0.03705 -3.06838 D3 -1.12111 0.00035 0.01969 0.02935 0.04905 -1.07206 D4 -2.14858 0.00016 0.02165 0.01858 0.04022 -2.10836 D5 0.00287 0.00010 0.02223 0.01497 0.03719 0.04006 D6 1.98719 0.00033 0.02136 0.02784 0.04920 2.03638 D7 -3.10655 -0.00017 -0.00172 -0.00396 -0.00568 -3.11224 D8 0.04790 -0.00056 -0.00060 -0.02141 -0.02201 0.02589 D9 0.00108 -0.00018 -0.00007 -0.00549 -0.00555 -0.00447 D10 -3.12765 -0.00056 0.00106 -0.02294 -0.02188 3.13366 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14449 0.00001 0.00051 -0.00252 -0.00201 2.14248 D13 -2.14086 0.00001 0.00008 0.00657 0.00664 -2.13422 D14 -2.14449 -0.00001 -0.00051 0.00252 0.00201 -2.14248 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.99783 -0.00001 -0.00044 0.00909 0.00865 2.00649 D17 2.14086 -0.00001 -0.00008 -0.00657 -0.00664 2.13422 D18 -1.99783 0.00001 0.00044 -0.00909 -0.00865 -2.00649 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.02630 -0.00018 -0.01998 -0.02009 -0.04007 -1.06638 D21 2.14858 -0.00016 -0.02165 -0.01858 -0.04022 2.10836 D22 3.10543 -0.00011 -0.02056 -0.01648 -0.03705 3.06838 D23 -0.00287 -0.00010 -0.02223 -0.01497 -0.03719 -0.04006 D24 1.12111 -0.00035 -0.01969 -0.02935 -0.04905 1.07206 D25 -1.98719 -0.00033 -0.02136 -0.02784 -0.04920 -2.03638 D26 -0.04790 0.00056 0.00060 0.02141 0.02201 -0.02589 D27 3.10655 0.00017 0.00172 0.00396 0.00568 3.11224 D28 3.12765 0.00056 -0.00106 0.02294 0.02188 -3.13366 D29 -0.00108 0.00018 0.00007 0.00549 0.00555 0.00447 Item Value Threshold Converged? Maximum Force 0.004175 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.100803 0.001800 NO RMS Displacement 0.028863 0.001200 NO Predicted change in Energy=-1.647170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.647034 0.124206 -0.093777 2 6 0 1.554792 -0.742488 -0.665624 3 1 0 3.622917 -0.346156 0.033712 4 6 0 1.178356 -2.009066 0.177296 5 1 0 0.659751 -0.125920 -0.807843 6 1 0 1.858759 -1.063729 -1.671771 7 6 0 1.955874 -2.201316 1.453880 8 1 0 0.110491 -1.973995 0.422068 9 1 0 1.312023 -2.903309 -0.447513 10 1 0 3.034692 -2.325333 1.350873 11 6 0 2.511526 1.411613 0.225752 12 1 0 3.341588 1.997807 0.610765 13 1 0 1.562772 1.932422 0.111474 14 6 0 1.418787 -2.265084 2.672630 15 1 0 0.347797 -2.155559 2.832065 16 1 0 2.024993 -2.432092 3.558905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507037 0.000000 3 H 1.090798 2.218849 0.000000 4 C 2.604101 1.567302 2.960027 0.000000 5 H 2.126440 1.096121 3.088215 2.187621 0.000000 6 H 2.126648 1.099056 2.556529 2.185328 1.750279 7 C 2.877672 2.604101 2.870110 1.507037 3.332056 8 H 3.332055 2.187621 3.890735 1.096121 2.286864 9 H 3.327647 2.185328 3.480064 1.099056 2.875619 10 H 2.870110 2.960028 2.449094 2.218849 3.890735 11 C 1.333371 2.519929 2.088497 3.671612 2.619427 12 H 2.118765 3.511556 2.430288 4.574112 3.703366 13 H 2.118348 2.785514 3.072810 3.960737 2.428449 14 C 3.856203 3.671612 3.937558 2.519929 4.155219 15 H 4.363985 3.960737 4.672379 2.785514 4.179196 16 H 4.501520 4.574112 4.396758 3.511556 5.123554 6 7 8 9 10 6 H 0.000000 7 C 3.327647 0.000000 8 H 2.875620 2.126440 0.000000 9 H 2.276354 2.126648 1.750279 0.000000 10 H 3.480064 1.090798 3.088215 2.556529 0.000000 11 C 3.186537 3.856203 4.155219 4.528868 3.937558 12 H 4.096554 4.501520 5.123554 5.409254 4.396758 13 H 3.499213 4.363986 4.179196 4.874386 4.672380 14 C 4.528868 1.333371 2.619427 3.186537 2.088497 15 H 4.874386 2.118348 2.428449 3.499213 3.072810 16 H 5.409254 2.118765 3.703366 4.096554 2.430288 11 12 13 14 15 11 C 0.000000 12 H 1.086675 0.000000 13 H 1.088317 1.848717 0.000000 14 C 4.549658 5.110840 4.919279 0.000000 15 H 4.919279 5.580986 5.058593 1.088317 0.000000 16 H 5.110841 5.481693 5.580987 1.086675 1.848717 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 1.438836 -0.171460 -0.423296 2 6 0 0.783651 1.080229 0.101267 3 1 0 1.224547 -0.433150 -1.460330 4 6 0 -0.783651 1.080229 0.101267 5 1 0 1.143432 1.260327 1.120876 6 1 0 1.138177 1.932602 -0.495136 7 6 0 -1.438836 -0.171460 -0.423296 8 1 0 -1.143432 1.260327 1.120877 9 1 0 -1.138177 1.932602 -0.495136 10 1 0 -1.224547 -0.433149 -1.460330 11 6 0 2.274829 -0.944024 0.271067 12 1 0 2.740847 -1.823043 -0.165985 13 1 0 2.529297 -0.725207 1.306345 14 6 0 -2.274829 -0.944024 0.271067 15 1 0 -2.529296 -0.725207 1.306345 16 1 0 -2.740847 -1.823043 -0.165985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8703354 2.0880195 1.7195239 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5377895546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.14D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007296 0.000000 0.000000 Ang= -0.84 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603072669 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163474 0.000554498 -0.000888712 2 6 0.000415322 0.001488563 -0.000855193 3 1 -0.000203042 0.000072478 0.000083437 4 6 -0.000431378 -0.001360290 0.001040754 5 1 -0.000041676 0.000018176 0.000392566 6 1 0.000225777 -0.000314373 0.000168023 7 6 -0.000300234 -0.001005738 0.000149625 8 1 0.000057494 0.000351852 0.000170504 9 1 0.000365174 0.000154650 -0.000144113 10 1 -0.000186194 0.000129166 0.000045716 11 6 -0.000003365 -0.000119380 -0.000191819 12 1 0.000122865 -0.000020596 0.000154505 13 1 -0.000203352 -0.000077774 0.000071316 14 6 -0.000006190 -0.000128891 -0.000185494 15 1 -0.000131275 0.000164744 -0.000090079 16 1 0.000156601 0.000092916 0.000078965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488563 RMS 0.000446013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001981860 RMS 0.000449423 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= -1.91D-04 DEPred=-1.65D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.4000D+00 4.6992D-01 Trust test= 1.16D+00 RLast= 1.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00319 0.01240 0.01353 Eigenvalues --- 0.02679 0.02681 0.02681 0.03056 0.03575 Eigenvalues --- 0.03594 0.05194 0.05395 0.09594 0.09767 Eigenvalues --- 0.13116 0.13130 0.14686 0.15899 0.15995 Eigenvalues --- 0.16000 0.16000 0.16032 0.19569 0.21973 Eigenvalues --- 0.22001 0.26956 0.28519 0.28822 0.35437 Eigenvalues --- 0.37173 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.39237 0.46908 Eigenvalues --- 0.53930 0.56777 RFO step: Lambda=-4.54072889D-05 EMin= 2.36824043D-03 Quartic linear search produced a step of 0.28144. Iteration 1 RMS(Cart)= 0.01114137 RMS(Int)= 0.00006596 Iteration 2 RMS(Cart)= 0.00009947 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84789 -0.00015 0.00143 -0.00144 -0.00001 2.84788 R2 2.06131 -0.00020 0.00003 -0.00034 -0.00031 2.06100 R3 2.51971 -0.00019 -0.00013 -0.00009 -0.00023 2.51948 R4 2.96177 0.00198 0.00279 0.00508 0.00787 2.96964 R5 2.07137 -0.00001 -0.00019 -0.00027 -0.00046 2.07091 R6 2.07691 0.00000 -0.00017 -0.00029 -0.00046 2.07645 R7 2.84789 -0.00015 0.00143 -0.00144 -0.00001 2.84788 R8 2.07137 -0.00001 -0.00019 -0.00027 -0.00046 2.07091 R9 2.07691 0.00000 -0.00017 -0.00029 -0.00046 2.07645 R10 2.06131 -0.00020 0.00003 -0.00034 -0.00031 2.06100 R11 2.51971 -0.00019 -0.00013 -0.00009 -0.00023 2.51948 R12 2.05352 0.00014 0.00011 0.00017 0.00028 2.05380 R13 2.05662 0.00013 -0.00008 0.00028 0.00020 2.05682 R14 2.05662 0.00013 -0.00008 0.00028 0.00020 2.05682 R15 2.05352 0.00014 0.00011 0.00017 0.00028 2.05380 A1 2.03171 0.00011 0.00006 -0.00025 -0.00021 2.03151 A2 2.18041 -0.00019 -0.00046 -0.00040 -0.00088 2.17952 A3 2.07060 0.00008 0.00040 0.00101 0.00139 2.07199 A4 2.02056 0.00173 0.00071 0.00316 0.00388 2.02443 A5 1.89394 -0.00056 -0.00031 -0.00111 -0.00141 1.89253 A6 1.89127 -0.00047 -0.00066 0.00038 -0.00028 1.89100 A7 1.90523 -0.00063 -0.00085 -0.00258 -0.00343 1.90180 A8 1.89924 -0.00063 -0.00191 -0.00235 -0.00426 1.89498 A9 1.84571 0.00047 0.00330 0.00254 0.00584 1.85155 A10 2.02056 0.00173 0.00071 0.00316 0.00388 2.02443 A11 1.90523 -0.00063 -0.00085 -0.00258 -0.00343 1.90180 A12 1.89924 -0.00063 -0.00191 -0.00235 -0.00426 1.89498 A13 1.89394 -0.00056 -0.00031 -0.00111 -0.00141 1.89253 A14 1.89127 -0.00047 -0.00066 0.00038 -0.00028 1.89100 A15 1.84571 0.00047 0.00330 0.00254 0.00584 1.85155 A16 2.03171 0.00011 0.00006 -0.00025 -0.00021 2.03151 A17 2.18041 -0.00019 -0.00046 -0.00040 -0.00088 2.17952 A18 2.07060 0.00008 0.00040 0.00101 0.00139 2.07199 A19 2.12718 -0.00002 -0.00028 -0.00002 -0.00032 2.12686 A20 2.12408 -0.00012 -0.00085 -0.00045 -0.00131 2.12276 A21 2.03192 0.00014 0.00115 0.00050 0.00163 2.03356 A22 2.12408 -0.00012 -0.00085 -0.00045 -0.00131 2.12276 A23 2.12718 -0.00002 -0.00028 -0.00002 -0.00032 2.12686 A24 2.03192 0.00014 0.00115 0.00050 0.00163 2.03356 D1 1.06638 0.00000 0.01128 -0.00705 0.00423 1.07061 D2 -3.06838 -0.00003 0.01043 -0.00908 0.00135 -3.06704 D3 -1.07206 -0.00002 0.01380 -0.00648 0.00733 -1.06474 D4 -2.10836 0.00013 0.01132 0.00622 0.01754 -2.09082 D5 0.04006 0.00009 0.01047 0.00419 0.01466 0.05472 D6 2.03638 0.00011 0.01385 0.00680 0.02064 2.05702 D7 -3.11224 -0.00017 -0.00160 -0.01041 -0.01201 -3.12425 D8 0.02589 0.00006 -0.00619 0.00163 -0.00457 0.02132 D9 -0.00447 -0.00004 -0.00156 0.00311 0.00155 -0.00292 D10 3.13366 0.00019 -0.00616 0.01515 0.00899 -3.14053 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14248 0.00001 -0.00057 -0.00124 -0.00181 2.14067 D13 -2.13422 -0.00011 0.00187 -0.00089 0.00098 -2.13324 D14 -2.14248 -0.00001 0.00057 0.00124 0.00181 -2.14067 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.00649 -0.00012 0.00244 0.00035 0.00279 2.00928 D17 2.13422 0.00011 -0.00187 0.00089 -0.00098 2.13324 D18 -2.00649 0.00012 -0.00244 -0.00035 -0.00279 -2.00928 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.06638 0.00000 -0.01128 0.00705 -0.00423 -1.07061 D21 2.10836 -0.00013 -0.01132 -0.00622 -0.01754 2.09082 D22 3.06838 0.00003 -0.01043 0.00908 -0.00135 3.06704 D23 -0.04006 -0.00009 -0.01047 -0.00419 -0.01466 -0.05472 D24 1.07206 0.00002 -0.01380 0.00648 -0.00733 1.06474 D25 -2.03638 -0.00011 -0.01385 -0.00680 -0.02064 -2.05702 D26 -0.02589 -0.00006 0.00619 -0.00163 0.00457 -0.02132 D27 3.11224 0.00017 0.00160 0.01041 0.01201 3.12425 D28 -3.13366 -0.00019 0.00616 -0.01515 -0.00899 3.14053 D29 0.00447 0.00004 0.00156 -0.00311 -0.00155 0.00292 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.043782 0.001800 NO RMS Displacement 0.011140 0.001200 NO Predicted change in Energy=-3.227689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.650420 0.126362 -0.102661 2 6 0 1.557247 -0.742825 -0.668905 3 1 0 3.628054 -0.341587 0.018737 4 6 0 1.179812 -2.012768 0.176254 5 1 0 0.661121 -0.127150 -0.806200 6 1 0 1.859844 -1.068408 -1.673801 7 6 0 1.955736 -2.211013 1.452884 8 1 0 0.112605 -1.972721 0.422047 9 1 0 1.314274 -2.904062 -0.452155 10 1 0 3.033594 -2.341743 1.349859 11 6 0 2.508260 1.409132 0.231779 12 1 0 3.335988 1.995326 0.622204 13 1 0 1.554036 1.922881 0.130866 14 6 0 1.418418 -2.257818 2.672170 15 1 0 0.348782 -2.132390 2.829689 16 1 0 2.023958 -2.419215 3.560123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507032 0.000000 3 H 1.090634 2.218577 0.000000 4 C 2.610815 1.571466 2.968424 0.000000 5 H 2.125216 1.095878 3.086939 2.188564 0.000000 6 H 2.126257 1.098811 2.553335 2.185626 1.753749 7 C 2.892339 2.610815 2.889321 1.507032 3.334963 8 H 3.334962 2.188564 3.896362 1.095878 2.283768 9 H 3.330301 2.185626 3.484479 1.098811 2.874578 10 H 2.889321 2.968424 2.475053 2.218577 3.896362 11 C 1.333251 2.519241 2.089101 3.671138 2.617152 12 H 2.118598 3.511175 2.431180 4.573049 3.701372 13 H 2.117563 2.783098 3.072774 3.953661 2.424462 14 C 3.860289 3.671138 3.949068 2.519241 4.148771 15 H 4.358689 3.953661 4.675687 2.783098 4.163920 16 H 4.504265 4.573049 4.408069 3.511175 5.116216 6 7 8 9 10 6 H 0.000000 7 C 3.330300 0.000000 8 H 2.874578 2.125216 0.000000 9 H 2.271495 2.126257 1.753749 0.000000 10 H 3.484478 1.090634 3.086939 2.553335 0.000000 11 C 3.192160 3.860289 4.148771 4.527363 3.949069 12 H 4.103304 4.504265 5.116215 5.407918 4.408070 13 H 3.506872 4.358690 4.163920 4.867934 4.675688 14 C 4.527363 1.333251 2.617152 3.192160 2.089101 15 H 4.867934 2.117563 2.424462 3.506872 3.072774 16 H 5.407917 2.118598 3.701372 4.103304 2.431180 11 12 13 14 15 11 C 0.000000 12 H 1.086825 0.000000 13 H 1.088423 1.849869 0.000000 14 C 4.537597 5.095946 4.894371 0.000000 15 H 4.894370 5.552875 5.018118 1.088423 0.000000 16 H 5.095946 5.462688 5.552876 1.086825 1.849869 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 1.446170 -0.164538 -0.427473 2 6 0 0.785733 1.080538 0.106150 3 1 0 1.237526 -0.416160 -1.467971 4 6 0 -0.785733 1.080538 0.106151 5 1 0 1.141884 1.250734 1.128470 6 1 0 1.135747 1.938152 -0.484928 7 6 0 -1.446170 -0.164538 -0.427473 8 1 0 -1.141884 1.250733 1.128471 9 1 0 -1.135747 1.938152 -0.484927 10 1 0 -1.237527 -0.416159 -1.467972 11 6 0 2.268799 -0.949395 0.268831 12 1 0 2.731344 -1.829143 -0.170811 13 1 0 2.509059 -0.743213 1.310190 14 6 0 -2.268799 -0.949395 0.268831 15 1 0 -2.509059 -0.743214 1.310190 16 1 0 -2.731344 -1.829143 -0.170811 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8410503 2.0894942 1.7199261 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4355196761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003013 0.000000 0.000000 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603101258 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316337 -0.000289671 0.000169785 2 6 0.000525695 0.000433869 0.000020160 3 1 0.000034248 0.000130880 -0.000117054 4 6 0.000301824 -0.000319374 0.000521448 5 1 -0.000084349 -0.000047460 -0.000059127 6 1 -0.000122004 -0.000049570 -0.000068538 7 6 -0.000123525 0.000359074 -0.000261955 8 1 -0.000071468 -0.000004122 -0.000087963 9 1 -0.000106397 0.000002960 -0.000103501 10 1 -0.000050750 -0.000155117 0.000073275 11 6 0.000006185 -0.000127110 0.000094516 12 1 0.000026328 0.000073896 -0.000125051 13 1 -0.000013782 0.000063524 -0.000040045 14 6 0.000079233 0.000118674 -0.000069053 15 1 -0.000047198 -0.000048909 0.000034778 16 1 -0.000037702 -0.000141546 0.000018325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525695 RMS 0.000182286 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 0.000307454 RMS 0.000106990 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.86D-05 DEPred=-3.23D-05 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 2.4000D+00 1.5888D-01 Trust test= 8.86D-01 RLast= 5.30D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00310 0.01240 0.01561 Eigenvalues --- 0.02681 0.02681 0.02833 0.03117 0.03569 Eigenvalues --- 0.03585 0.05206 0.05693 0.09107 0.09783 Eigenvalues --- 0.13111 0.13143 0.14691 0.15961 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.19541 0.21991 Eigenvalues --- 0.22000 0.25964 0.28519 0.29274 0.34163 Eigenvalues --- 0.37174 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.38754 0.43606 Eigenvalues --- 0.53930 0.56111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.22950485D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91035 0.08965 Iteration 1 RMS(Cart)= 0.00406575 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84788 -0.00028 0.00000 -0.00092 -0.00092 2.84695 R2 2.06100 -0.00004 0.00003 -0.00024 -0.00021 2.06079 R3 2.51948 -0.00001 0.00002 0.00005 0.00007 2.51955 R4 2.96964 0.00023 -0.00071 0.00206 0.00136 2.97100 R5 2.07091 0.00005 0.00004 -0.00011 -0.00007 2.07084 R6 2.07645 0.00004 0.00004 -0.00017 -0.00013 2.07632 R7 2.84788 -0.00028 0.00000 -0.00092 -0.00092 2.84695 R8 2.07091 0.00005 0.00004 -0.00011 -0.00007 2.07084 R9 2.07645 0.00004 0.00004 -0.00017 -0.00013 2.07632 R10 2.06100 -0.00004 0.00003 -0.00024 -0.00021 2.06079 R11 2.51948 -0.00001 0.00002 0.00005 0.00007 2.51955 R12 2.05380 0.00002 -0.00003 -0.00002 -0.00005 2.05375 R13 2.05682 0.00004 -0.00002 0.00002 0.00000 2.05682 R14 2.05682 0.00004 -0.00002 0.00002 0.00000 2.05682 R15 2.05380 0.00002 -0.00003 -0.00002 -0.00005 2.05375 A1 2.03151 0.00011 0.00002 0.00039 0.00040 2.03191 A2 2.17952 -0.00005 0.00008 -0.00056 -0.00049 2.17903 A3 2.07199 -0.00006 -0.00012 0.00008 -0.00005 2.07195 A4 2.02443 0.00031 -0.00035 0.00110 0.00076 2.02519 A5 1.89253 -0.00005 0.00013 0.00004 0.00017 1.89269 A6 1.89100 -0.00001 0.00002 0.00084 0.00086 1.89186 A7 1.90180 -0.00015 0.00031 -0.00151 -0.00120 1.90060 A8 1.89498 -0.00013 0.00038 -0.00127 -0.00089 1.89410 A9 1.85155 0.00000 -0.00052 0.00081 0.00029 1.85184 A10 2.02443 0.00031 -0.00035 0.00110 0.00076 2.02519 A11 1.90180 -0.00015 0.00031 -0.00151 -0.00120 1.90060 A12 1.89498 -0.00013 0.00038 -0.00127 -0.00089 1.89410 A13 1.89253 -0.00005 0.00013 0.00004 0.00017 1.89269 A14 1.89100 -0.00001 0.00002 0.00084 0.00086 1.89186 A15 1.85155 0.00000 -0.00052 0.00081 0.00029 1.85184 A16 2.03151 0.00011 0.00002 0.00039 0.00040 2.03191 A17 2.17952 -0.00005 0.00008 -0.00056 -0.00049 2.17903 A18 2.07199 -0.00006 -0.00012 0.00008 -0.00005 2.07195 A19 2.12686 0.00002 0.00003 -0.00005 -0.00003 2.12683 A20 2.12276 0.00003 0.00012 -0.00023 -0.00012 2.12265 A21 2.03356 -0.00005 -0.00015 0.00030 0.00015 2.03371 A22 2.12276 0.00003 0.00012 -0.00023 -0.00012 2.12265 A23 2.12686 0.00002 0.00003 -0.00005 -0.00003 2.12683 A24 2.03356 -0.00005 -0.00015 0.00030 0.00015 2.03371 D1 1.07061 0.00009 -0.00038 0.00584 0.00546 1.07607 D2 -3.06704 0.00008 -0.00012 0.00467 0.00454 -3.06249 D3 -1.06474 0.00005 -0.00066 0.00607 0.00542 -1.05932 D4 -2.09082 -0.00004 -0.00157 0.00017 -0.00141 -2.09223 D5 0.05472 -0.00005 -0.00131 -0.00101 -0.00232 0.05240 D6 2.05702 -0.00008 -0.00185 0.00040 -0.00145 2.05557 D7 -3.12425 0.00019 0.00108 0.00581 0.00689 -3.11736 D8 0.02132 0.00002 0.00041 0.00171 0.00212 0.02344 D9 -0.00292 0.00006 -0.00014 0.00002 -0.00012 -0.00303 D10 -3.14053 -0.00011 -0.00081 -0.00408 -0.00489 3.13776 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14067 0.00004 0.00016 -0.00036 -0.00019 2.14047 D13 -2.13324 -0.00011 -0.00009 -0.00088 -0.00097 -2.13421 D14 -2.14067 -0.00004 -0.00016 0.00035 0.00019 -2.14048 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.00928 -0.00015 -0.00025 -0.00053 -0.00078 2.00850 D17 2.13324 0.00011 0.00009 0.00088 0.00097 2.13420 D18 -2.00928 0.00015 0.00025 0.00052 0.00077 -2.00850 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.07061 -0.00009 0.00038 -0.00584 -0.00546 -1.07607 D21 2.09082 0.00004 0.00157 -0.00017 0.00141 2.09223 D22 3.06704 -0.00008 0.00012 -0.00467 -0.00455 3.06249 D23 -0.05472 0.00005 0.00131 0.00101 0.00232 -0.05240 D24 1.06474 -0.00005 0.00066 -0.00607 -0.00542 1.05932 D25 -2.05702 0.00008 0.00185 -0.00040 0.00145 -2.05557 D26 -0.02132 -0.00002 -0.00041 -0.00171 -0.00212 -0.02344 D27 3.12425 -0.00019 -0.00108 -0.00581 -0.00689 3.11736 D28 3.14053 0.00011 0.00081 0.00408 0.00489 -3.13776 D29 0.00292 -0.00006 0.00014 -0.00002 0.00012 0.00303 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.016681 0.001800 NO RMS Displacement 0.004066 0.001200 NO Predicted change in Energy=-4.599321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.650977 0.128004 -0.102119 2 6 0 1.558512 -0.741804 -0.667473 3 1 0 3.630268 -0.337407 0.014589 4 6 0 1.180904 -2.012326 0.178072 5 1 0 0.661696 -0.127064 -0.804142 6 1 0 1.860248 -1.068241 -1.672275 7 6 0 1.955733 -2.211262 1.454683 8 1 0 0.113612 -1.971181 0.423137 9 1 0 1.314960 -2.902944 -0.451262 10 1 0 3.032859 -2.347490 1.352315 11 6 0 2.507985 1.411325 0.230000 12 1 0 3.336709 2.000234 0.614101 13 1 0 1.553078 1.923838 0.129257 14 6 0 1.416865 -2.259929 2.673255 15 1 0 0.347149 -2.133709 2.829595 16 1 0 2.020597 -2.428042 3.561160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506543 0.000000 3 H 1.090522 2.218314 0.000000 4 C 2.611635 1.572183 2.971778 0.000000 5 H 2.124885 1.095839 3.086581 2.188272 0.000000 6 H 2.126416 1.098741 2.551979 2.185541 1.753851 7 C 2.894678 2.611635 2.896424 1.506543 3.334772 8 H 3.334771 2.188272 3.899103 1.095839 2.281968 9 H 3.330689 2.185541 3.487069 1.098741 2.873462 10 H 2.896425 2.971778 2.487336 2.218314 3.899103 11 C 1.333290 2.518516 2.089015 3.672224 2.616271 12 H 2.118595 3.510440 2.431082 4.575834 3.700338 13 H 2.117531 2.782167 3.072636 3.954021 2.423220 14 C 3.863672 3.672224 3.957746 2.518516 4.148697 15 H 4.360954 3.954021 4.682930 2.782167 4.162885 16 H 4.511138 4.575834 4.420403 3.510440 5.118298 6 7 8 9 10 6 H 0.000000 7 C 3.330688 0.000000 8 H 2.873463 2.124885 0.000000 9 H 2.270318 2.126416 1.753851 0.000000 10 H 3.487067 1.090522 3.086581 2.551979 0.000000 11 C 3.191623 3.863673 4.148695 4.527730 3.957748 12 H 4.101584 4.511139 5.118297 5.409586 4.420406 13 H 3.506052 4.360956 4.162884 4.867394 4.682933 14 C 4.527730 1.333290 2.616271 3.191623 2.089015 15 H 4.867394 2.117531 2.423220 3.506053 3.072636 16 H 5.409585 2.118595 3.700338 4.101584 2.431082 11 12 13 14 15 11 C 0.000000 12 H 1.086799 0.000000 13 H 1.088424 1.849932 0.000000 14 C 4.542923 5.106360 4.898407 0.000000 15 H 4.898405 5.561958 5.020934 1.088424 0.000000 16 H 5.106360 5.479685 5.561960 1.086799 1.849932 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 1.447339 -0.165112 -0.427414 2 6 0 0.786092 1.079030 0.106005 3 1 0 1.243667 -0.414175 -1.469395 4 6 0 -0.786092 1.079030 0.106006 5 1 0 1.140985 1.248957 1.128765 6 1 0 1.135159 1.937495 -0.484268 7 6 0 -1.447339 -0.165111 -0.427414 8 1 0 -1.140983 1.248955 1.128766 9 1 0 -1.135160 1.937496 -0.484265 10 1 0 -1.243669 -0.414172 -1.469395 11 6 0 2.271462 -0.948283 0.269096 12 1 0 2.739842 -1.824210 -0.171929 13 1 0 2.510468 -0.741874 1.310700 14 6 0 -2.271461 -0.948284 0.269096 15 1 0 -2.510466 -0.741876 1.310700 16 1 0 -2.739842 -1.824210 -0.171929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8524593 2.0849244 1.7179693 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3989531820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.603105037 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143523 -0.000020380 -0.000193008 2 6 0.000164179 -0.000012013 0.000307564 3 1 0.000058025 0.000008781 0.000079203 4 6 0.000229352 0.000207302 0.000161619 5 1 -0.000069630 0.000006449 -0.000108368 6 1 -0.000042108 0.000041304 -0.000100686 7 6 -0.000168911 -0.000105830 -0.000136154 8 1 -0.000092094 -0.000069136 -0.000058049 9 1 -0.000079305 -0.000083817 -0.000017419 10 1 0.000068387 0.000043633 0.000056008 11 6 0.000074356 -0.000106243 -0.000081658 12 1 -0.000010217 0.000045953 0.000042813 13 1 -0.000027529 0.000048095 0.000046184 14 6 0.000085924 -0.000067323 -0.000107561 15 1 -0.000031091 0.000036109 0.000054161 16 1 -0.000015816 0.000027116 0.000055351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307564 RMS 0.000102605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087778 RMS 0.000044518 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.78D-06 DEPred=-4.60D-06 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 2.4000D+00 5.5748D-02 Trust test= 8.21D-01 RLast= 1.86D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00323 0.01240 0.01708 Eigenvalues --- 0.02681 0.02681 0.02847 0.03464 0.03566 Eigenvalues --- 0.03796 0.05208 0.05811 0.08859 0.09786 Eigenvalues --- 0.13147 0.13216 0.14736 0.15976 0.15997 Eigenvalues --- 0.16000 0.16000 0.16255 0.19677 0.21993 Eigenvalues --- 0.22001 0.24737 0.28383 0.28519 0.33592 Eigenvalues --- 0.37191 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.38713 0.41596 Eigenvalues --- 0.53930 0.55817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.57210746D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.14259 0.00610 Iteration 1 RMS(Cart)= 0.00125208 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84695 -0.00009 0.00014 -0.00049 -0.00035 2.84660 R2 2.06079 0.00006 0.00003 0.00009 0.00013 2.06091 R3 2.51955 -0.00002 -0.00001 -0.00001 -0.00002 2.51953 R4 2.97100 0.00001 -0.00025 0.00025 0.00000 2.97099 R5 2.07084 0.00008 0.00001 0.00017 0.00019 2.07102 R6 2.07632 0.00007 0.00002 0.00014 0.00016 2.07648 R7 2.84695 -0.00009 0.00014 -0.00049 -0.00035 2.84660 R8 2.07084 0.00008 0.00001 0.00017 0.00019 2.07102 R9 2.07632 0.00007 0.00002 0.00014 0.00016 2.07648 R10 2.06079 0.00006 0.00003 0.00009 0.00013 2.06091 R11 2.51955 -0.00002 -0.00001 -0.00001 -0.00002 2.51953 R12 2.05375 0.00003 0.00001 0.00006 0.00006 2.05381 R13 2.05682 0.00004 0.00000 0.00009 0.00009 2.05691 R14 2.05682 0.00004 0.00000 0.00009 0.00009 2.05691 R15 2.05375 0.00003 0.00001 0.00006 0.00006 2.05381 A1 2.03191 0.00004 -0.00006 0.00024 0.00018 2.03209 A2 2.17903 0.00004 0.00008 0.00014 0.00022 2.17926 A3 2.07195 -0.00008 0.00000 -0.00038 -0.00038 2.07156 A4 2.02519 0.00008 -0.00014 0.00048 0.00035 2.02554 A5 1.89269 0.00001 -0.00002 0.00043 0.00042 1.89311 A6 1.89186 -0.00003 -0.00013 0.00009 -0.00003 1.89182 A7 1.90060 -0.00002 0.00020 -0.00016 0.00004 1.90064 A8 1.89410 0.00001 0.00016 -0.00009 0.00007 1.89417 A9 1.85184 -0.00005 -0.00008 -0.00089 -0.00097 1.85087 A10 2.02519 0.00008 -0.00014 0.00048 0.00035 2.02554 A11 1.90060 -0.00002 0.00020 -0.00016 0.00004 1.90064 A12 1.89410 0.00001 0.00016 -0.00009 0.00007 1.89417 A13 1.89269 0.00001 -0.00002 0.00043 0.00042 1.89311 A14 1.89186 -0.00003 -0.00013 0.00009 -0.00003 1.89182 A15 1.85184 -0.00005 -0.00008 -0.00089 -0.00097 1.85087 A16 2.03191 0.00004 -0.00006 0.00024 0.00018 2.03209 A17 2.17903 0.00004 0.00008 0.00014 0.00022 2.17926 A18 2.07195 -0.00008 0.00000 -0.00038 -0.00038 2.07156 A19 2.12683 0.00003 0.00001 0.00017 0.00017 2.12701 A20 2.12265 0.00003 0.00003 0.00018 0.00021 2.12286 A21 2.03371 -0.00006 -0.00003 -0.00035 -0.00038 2.03332 A22 2.12265 0.00003 0.00003 0.00018 0.00021 2.12286 A23 2.12683 0.00003 0.00001 0.00017 0.00017 2.12701 A24 2.03371 -0.00006 -0.00003 -0.00035 -0.00038 2.03332 D1 1.07607 -0.00002 -0.00084 -0.00143 -0.00227 1.07380 D2 -3.06249 0.00001 -0.00068 -0.00095 -0.00164 -3.06413 D3 -1.05932 -0.00006 -0.00085 -0.00172 -0.00258 -1.06189 D4 -2.09223 0.00001 0.00010 -0.00117 -0.00107 -2.09330 D5 0.05240 0.00005 0.00026 -0.00070 -0.00044 0.05196 D6 2.05557 -0.00003 0.00009 -0.00147 -0.00138 2.05419 D7 -3.11736 -0.00004 -0.00095 -0.00010 -0.00105 -3.11841 D8 0.02344 0.00002 -0.00029 0.00022 -0.00007 0.02337 D9 -0.00303 -0.00001 0.00001 0.00017 0.00018 -0.00286 D10 3.13776 0.00005 0.00067 0.00049 0.00116 3.13892 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14047 0.00005 0.00004 0.00079 0.00083 2.14131 D13 -2.13421 -0.00002 0.00014 -0.00039 -0.00025 -2.13446 D14 -2.14048 -0.00005 -0.00004 -0.00080 -0.00084 -2.14131 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.00850 -0.00007 0.00010 -0.00119 -0.00109 2.00741 D17 2.13420 0.00002 -0.00014 0.00039 0.00025 2.13446 D18 -2.00850 0.00007 -0.00010 0.00118 0.00108 -2.00742 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -1.07607 0.00002 0.00084 0.00143 0.00227 -1.07380 D21 2.09223 -0.00001 -0.00010 0.00117 0.00107 2.09330 D22 3.06249 -0.00001 0.00068 0.00095 0.00164 3.06413 D23 -0.05240 -0.00005 -0.00026 0.00070 0.00044 -0.05196 D24 1.05932 0.00006 0.00085 0.00172 0.00258 1.06189 D25 -2.05557 0.00003 -0.00009 0.00147 0.00138 -2.05419 D26 -0.02344 -0.00002 0.00029 -0.00022 0.00007 -0.02337 D27 3.11736 0.00004 0.00095 0.00010 0.00105 3.11841 D28 -3.13776 -0.00005 -0.00067 -0.00049 -0.00116 -3.13892 D29 0.00303 0.00001 -0.00001 -0.00017 -0.00018 0.00286 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004881 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-6.171175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.650960 0.128354 -0.102319 2 6 0 1.558490 -0.741524 -0.667060 3 1 0 3.629904 -0.337467 0.016266 4 6 0 1.180881 -2.012044 0.178485 5 1 0 0.661477 -0.127027 -0.804316 6 1 0 1.859813 -1.067878 -1.672105 7 6 0 1.955530 -2.211537 1.454898 8 1 0 0.113358 -1.971256 0.423041 9 1 0 1.314475 -2.902738 -0.450988 10 1 0 3.032993 -2.345875 1.352874 11 6 0 2.508598 1.412042 0.228601 12 1 0 3.337237 2.000758 0.613277 13 1 0 1.554060 1.925213 0.127206 14 6 0 1.416768 -2.261603 2.673447 15 1 0 0.346955 -2.136292 2.830181 16 1 0 2.020650 -2.429125 3.561404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506356 0.000000 3 H 1.090589 2.218322 0.000000 4 C 2.611759 1.572182 2.971235 0.000000 5 H 2.125102 1.095937 3.086940 2.188371 0.000000 6 H 2.126290 1.098826 2.552904 2.185653 1.753359 7 C 2.895452 2.611759 2.895744 1.506356 3.335237 8 H 3.335235 2.188371 3.898824 1.095937 2.282109 9 H 3.330958 2.185653 3.487141 1.098826 2.873294 10 H 2.895746 2.971235 2.485262 2.218322 3.898826 11 C 1.333279 2.518484 2.088827 3.672834 2.616774 12 H 2.118714 3.510457 2.430920 4.576188 3.700909 13 H 2.117682 2.782510 3.072647 3.955235 2.424072 14 C 3.865230 3.672834 3.957383 2.518484 4.149905 15 H 4.363097 3.955235 4.683123 2.782510 4.164809 16 H 4.512301 4.576188 4.419585 3.510457 5.119230 6 7 8 9 10 6 H 0.000000 7 C 3.330955 0.000000 8 H 2.873297 2.125102 0.000000 9 H 2.270513 2.126290 1.753359 0.000000 10 H 3.487137 1.090589 3.086940 2.552904 0.000000 11 C 3.191177 3.865232 4.149902 4.528256 3.957389 12 H 4.101497 4.512302 5.119226 5.410036 4.419592 13 H 3.505652 4.363101 4.164806 4.868349 4.683130 14 C 4.528254 1.333279 2.616774 3.191177 2.088827 15 H 4.868349 2.117682 2.424072 3.505652 3.072647 16 H 5.410034 2.118714 3.700909 4.101497 2.430920 11 12 13 14 15 11 C 0.000000 12 H 1.086832 0.000000 13 H 1.088471 1.849782 0.000000 14 C 4.545881 5.108837 4.902205 0.000000 15 H 4.902202 5.565216 5.025833 1.088471 0.000000 16 H 5.108839 5.481671 5.565221 1.086832 1.849782 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 1.447725 -0.165428 -0.427139 2 6 0 0.786091 1.078611 0.105512 3 1 0 1.242629 -0.416448 -1.468440 4 6 0 -0.786091 1.078611 0.105514 5 1 0 1.141056 1.249906 1.128124 6 1 0 1.135256 1.936981 -0.484998 7 6 0 -1.447726 -0.165426 -0.427139 8 1 0 -1.141053 1.249903 1.128128 9 1 0 -1.135257 1.936983 -0.484992 10 1 0 -1.242633 -0.416443 -1.468441 11 6 0 2.272941 -0.947524 0.269264 12 1 0 2.740835 -1.824112 -0.171046 13 1 0 2.512918 -0.740281 1.310527 14 6 0 -2.272940 -0.947525 0.269264 15 1 0 -2.512914 -0.740285 1.310528 16 1 0 -2.740836 -1.824111 -0.171047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8571571 2.0831654 1.7170060 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3852750381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_syn_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000294 0.000000 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.603105856 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051278 -0.000008481 -0.000040170 2 6 0.000044898 -0.000041882 0.000110423 3 1 0.000018810 0.000013386 0.000020099 4 6 0.000084487 0.000091392 0.000021752 5 1 -0.000017039 0.000010096 -0.000026317 6 1 -0.000008979 0.000003143 -0.000044288 7 6 -0.000052435 -0.000012431 -0.000037566 8 1 -0.000025784 -0.000019339 -0.000006692 9 1 -0.000020629 -0.000035967 -0.000018267 10 1 0.000016642 0.000006068 0.000024966 11 6 0.000017061 -0.000037089 -0.000023345 12 1 -0.000000065 0.000018010 0.000004191 13 1 -0.000010936 0.000017457 0.000016273 14 6 0.000023461 -0.000015563 -0.000037672 15 1 -0.000012246 0.000013046 0.000019208 16 1 -0.000005966 -0.000001844 0.000017405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110423 RMS 0.000033908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049870 RMS 0.000017357 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.19D-07 DEPred=-6.17D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.93D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00323 0.01240 0.01711 Eigenvalues --- 0.02681 0.02681 0.02845 0.03420 0.03562 Eigenvalues --- 0.03865 0.05003 0.05207 0.08915 0.09791 Eigenvalues --- 0.13150 0.13274 0.14591 0.15254 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.19552 0.21991 Eigenvalues --- 0.22001 0.25167 0.27506 0.28519 0.33471 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37276 0.38581 0.39836 Eigenvalues --- 0.53930 0.55667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.01055428D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37085 -0.32154 -0.05175 0.00244 Iteration 1 RMS(Cart)= 0.00039340 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84660 -0.00002 -0.00018 0.00002 -0.00016 2.84644 R2 2.06091 0.00001 0.00004 0.00001 0.00005 2.06096 R3 2.51953 0.00000 0.00000 0.00001 0.00000 2.51953 R4 2.97099 -0.00003 0.00005 -0.00022 -0.00017 2.97082 R5 2.07102 0.00002 0.00007 0.00001 0.00008 2.07110 R6 2.07648 0.00004 0.00005 0.00006 0.00012 2.07660 R7 2.84660 -0.00002 -0.00018 0.00002 -0.00016 2.84644 R8 2.07102 0.00002 0.00007 0.00001 0.00008 2.07110 R9 2.07648 0.00004 0.00005 0.00006 0.00012 2.07660 R10 2.06091 0.00001 0.00004 0.00001 0.00005 2.06096 R11 2.51953 0.00000 0.00000 0.00001 0.00000 2.51953 R12 2.05381 0.00001 0.00002 0.00001 0.00003 2.05384 R13 2.05691 0.00001 0.00003 0.00001 0.00004 2.05695 R14 2.05691 0.00001 0.00003 0.00001 0.00004 2.05695 R15 2.05381 0.00001 0.00002 0.00001 0.00003 2.05384 A1 2.03209 0.00002 0.00009 0.00007 0.00016 2.03225 A2 2.17926 0.00001 0.00006 0.00000 0.00006 2.17932 A3 2.07156 -0.00003 -0.00015 -0.00007 -0.00022 2.07134 A4 2.02554 0.00005 0.00016 0.00006 0.00022 2.02575 A5 1.89311 -0.00002 0.00017 -0.00015 0.00001 1.89312 A6 1.89182 -0.00001 0.00003 0.00005 0.00008 1.89191 A7 1.90064 -0.00001 -0.00004 0.00000 -0.00004 1.90059 A8 1.89417 -0.00001 -0.00001 0.00005 0.00005 1.89421 A9 1.85087 -0.00001 -0.00036 -0.00001 -0.00037 1.85050 A10 2.02554 0.00005 0.00016 0.00006 0.00022 2.02575 A11 1.90064 -0.00001 -0.00004 0.00000 -0.00004 1.90059 A12 1.89417 -0.00001 -0.00001 0.00005 0.00005 1.89421 A13 1.89311 -0.00002 0.00017 -0.00015 0.00001 1.89312 A14 1.89182 -0.00001 0.00003 0.00005 0.00008 1.89191 A15 1.85087 -0.00001 -0.00036 -0.00001 -0.00037 1.85050 A16 2.03209 0.00002 0.00009 0.00007 0.00016 2.03225 A17 2.17926 0.00001 0.00006 0.00000 0.00006 2.17932 A18 2.07156 -0.00003 -0.00015 -0.00007 -0.00022 2.07134 A19 2.12701 0.00001 0.00006 -0.00001 0.00005 2.12706 A20 2.12286 0.00002 0.00007 0.00005 0.00013 2.12298 A21 2.03332 -0.00002 -0.00014 -0.00004 -0.00018 2.03314 A22 2.12286 0.00002 0.00007 0.00005 0.00013 2.12298 A23 2.12701 0.00001 0.00006 -0.00001 0.00005 2.12706 A24 2.03332 -0.00002 -0.00014 -0.00004 -0.00018 2.03314 D1 1.07380 0.00000 -0.00058 0.00028 -0.00031 1.07349 D2 -3.06413 0.00001 -0.00039 0.00019 -0.00020 -3.06433 D3 -1.06189 -0.00001 -0.00071 0.00012 -0.00058 -1.06248 D4 -2.09330 0.00000 -0.00051 0.00029 -0.00022 -2.09352 D5 0.05196 0.00001 -0.00031 0.00020 -0.00011 0.05185 D6 2.05419 -0.00001 -0.00063 0.00014 -0.00050 2.05369 D7 -3.11841 0.00000 -0.00002 0.00010 0.00007 -3.11834 D8 0.02337 0.00001 0.00009 0.00029 0.00038 0.02375 D9 -0.00286 0.00000 0.00006 0.00011 0.00017 -0.00269 D10 3.13892 0.00001 0.00017 0.00031 0.00048 3.13940 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 2.14131 0.00001 0.00030 -0.00017 0.00013 2.14144 D13 -2.13446 -0.00001 -0.00014 -0.00016 -0.00031 -2.13477 D14 -2.14131 -0.00001 -0.00030 0.00016 -0.00015 -2.14146 D15 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D16 2.00741 -0.00002 -0.00045 0.00000 -0.00044 2.00697 D17 2.13446 0.00001 0.00014 0.00015 0.00029 2.13475 D18 -2.00742 0.00002 0.00045 -0.00002 0.00043 -2.00699 D19 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D20 -1.07380 0.00000 0.00058 -0.00028 0.00031 -1.07349 D21 2.09330 0.00000 0.00051 -0.00029 0.00022 2.09352 D22 3.06413 -0.00001 0.00039 -0.00019 0.00020 3.06432 D23 -0.05196 -0.00001 0.00031 -0.00020 0.00011 -0.05185 D24 1.06189 0.00001 0.00071 -0.00012 0.00058 1.06248 D25 -2.05419 0.00001 0.00063 -0.00014 0.00050 -2.05370 D26 -0.02337 -0.00001 -0.00009 -0.00029 -0.00038 -0.02375 D27 3.11841 0.00000 0.00002 -0.00010 -0.00007 3.11834 D28 -3.13892 -0.00001 -0.00017 -0.00031 -0.00048 -3.13940 D29 0.00286 0.00000 -0.00006 -0.00011 -0.00017 0.00269 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-7.751002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3333 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5722 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0988 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5064 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0959 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0988 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0906 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3333 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4303 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.8623 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.6919 -DE/DX = 0.0 ! ! A4 A(1,2,4) 116.0547 -DE/DX = 0.0 ! ! A5 A(1,2,5) 108.4673 -DE/DX = 0.0 ! ! A6 A(1,2,6) 108.3935 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.8984 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.5277 -DE/DX = 0.0 ! ! A9 A(5,2,6) 106.0471 -DE/DX = 0.0 ! ! A10 A(2,4,7) 116.0547 -DE/DX = 0.0 ! ! A11 A(2,4,8) 108.8984 -DE/DX = 0.0 ! ! A12 A(2,4,9) 108.5277 -DE/DX = 0.0 ! ! A13 A(7,4,8) 108.4673 -DE/DX = 0.0 ! ! A14 A(7,4,9) 108.3935 -DE/DX = 0.0 ! ! A15 A(8,4,9) 106.0471 -DE/DX = 0.0 ! ! A16 A(4,7,10) 116.4303 -DE/DX = 0.0 ! ! A17 A(4,7,14) 124.8623 -DE/DX = 0.0 ! ! A18 A(10,7,14) 118.6919 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8685 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.6307 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.5008 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.6307 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8685 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5008 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 61.5242 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -175.5616 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -60.8421 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -119.9371 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 2.977 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 117.6966 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -178.672 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 1.3389 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.1638 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 179.8471 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) -0.0002 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) 122.6878 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) -122.2957 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) -122.6882 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) -0.0002 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) 115.0163 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) 122.2953 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) -115.0167 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) -0.0002 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -61.5242 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 119.9371 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) 175.5616 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -2.977 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 60.842 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -117.6966 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) -1.3389 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) 178.672 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) -179.8471 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) 0.1638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.650960 0.128354 -0.102319 2 6 0 1.558490 -0.741524 -0.667060 3 1 0 3.629904 -0.337467 0.016266 4 6 0 1.180881 -2.012044 0.178485 5 1 0 0.661477 -0.127027 -0.804316 6 1 0 1.859813 -1.067878 -1.672105 7 6 0 1.955530 -2.211537 1.454898 8 1 0 0.113358 -1.971256 0.423041 9 1 0 1.314475 -2.902738 -0.450988 10 1 0 3.032993 -2.345875 1.352874 11 6 0 2.508598 1.412042 0.228601 12 1 0 3.337237 2.000758 0.613277 13 1 0 1.554060 1.925213 0.127206 14 6 0 1.416768 -2.261603 2.673447 15 1 0 0.346955 -2.136292 2.830181 16 1 0 2.020650 -2.429125 3.561404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506356 0.000000 3 H 1.090589 2.218322 0.000000 4 C 2.611759 1.572182 2.971235 0.000000 5 H 2.125102 1.095937 3.086940 2.188371 0.000000 6 H 2.126290 1.098826 2.552904 2.185653 1.753359 7 C 2.895452 2.611759 2.895744 1.506356 3.335237 8 H 3.335235 2.188371 3.898824 1.095937 2.282109 9 H 3.330958 2.185653 3.487141 1.098826 2.873294 10 H 2.895746 2.971235 2.485262 2.218322 3.898826 11 C 1.333279 2.518484 2.088827 3.672834 2.616774 12 H 2.118714 3.510457 2.430920 4.576188 3.700909 13 H 2.117682 2.782510 3.072647 3.955235 2.424072 14 C 3.865230 3.672834 3.957383 2.518484 4.149905 15 H 4.363097 3.955235 4.683123 2.782510 4.164809 16 H 4.512301 4.576188 4.419585 3.510457 5.119230 6 7 8 9 10 6 H 0.000000 7 C 3.330955 0.000000 8 H 2.873297 2.125102 0.000000 9 H 2.270513 2.126290 1.753359 0.000000 10 H 3.487137 1.090589 3.086940 2.552904 0.000000 11 C 3.191177 3.865232 4.149902 4.528256 3.957389 12 H 4.101497 4.512302 5.119226 5.410036 4.419592 13 H 3.505652 4.363101 4.164806 4.868349 4.683130 14 C 4.528254 1.333279 2.616774 3.191177 2.088827 15 H 4.868349 2.117682 2.424072 3.505652 3.072647 16 H 5.410034 2.118714 3.700909 4.101497 2.430920 11 12 13 14 15 11 C 0.000000 12 H 1.086832 0.000000 13 H 1.088471 1.849782 0.000000 14 C 4.545881 5.108837 4.902205 0.000000 15 H 4.902202 5.565216 5.025833 1.088471 0.000000 16 H 5.108839 5.481671 5.565221 1.086832 1.849782 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 1.447725 -0.165428 -0.427139 2 6 0 0.786091 1.078611 0.105512 3 1 0 1.242629 -0.416448 -1.468440 4 6 0 -0.786091 1.078611 0.105514 5 1 0 1.141056 1.249906 1.128124 6 1 0 1.135256 1.936981 -0.484998 7 6 0 -1.447726 -0.165426 -0.427139 8 1 0 -1.141053 1.249903 1.128128 9 1 0 -1.135257 1.936983 -0.484992 10 1 0 -1.242633 -0.416443 -1.468441 11 6 0 2.272941 -0.947524 0.269264 12 1 0 2.740835 -1.824112 -0.171046 13 1 0 2.512918 -0.740281 1.310527 14 6 0 -2.272940 -0.947525 0.269264 15 1 0 -2.512914 -0.740285 1.310528 16 1 0 -2.740836 -1.824111 -0.171047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8571571 2.0831654 1.7170060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18761 -10.18745 -10.18505 -10.18504 -10.17337 Alpha occ. eigenvalues -- -10.17337 -0.80500 -0.76361 -0.70775 -0.63083 Alpha occ. eigenvalues -- -0.56590 -0.53122 -0.47600 -0.44254 -0.43556 Alpha occ. eigenvalues -- -0.42330 -0.39556 -0.36868 -0.35252 -0.33832 Alpha occ. eigenvalues -- -0.32144 -0.24989 -0.24891 Alpha virt. eigenvalues -- 0.01731 0.03626 0.10139 0.10783 0.13083 Alpha virt. eigenvalues -- 0.13555 0.15343 0.15601 0.17471 0.18803 Alpha virt. eigenvalues -- 0.22321 0.23886 0.25669 0.26375 0.35450 Alpha virt. eigenvalues -- 0.36623 0.40728 0.46992 0.52294 0.52780 Alpha virt. eigenvalues -- 0.56509 0.58072 0.58285 0.60016 0.62797 Alpha virt. eigenvalues -- 0.64103 0.65342 0.66795 0.68657 0.70356 Alpha virt. eigenvalues -- 0.71681 0.75740 0.81117 0.84596 0.84993 Alpha virt. eigenvalues -- 0.86720 0.86948 0.87200 0.90704 0.93137 Alpha virt. eigenvalues -- 0.93498 0.95512 0.96803 0.98256 1.09019 Alpha virt. eigenvalues -- 1.16982 1.20242 1.26765 1.31811 1.37188 Alpha virt. eigenvalues -- 1.39803 1.49009 1.51427 1.61776 1.65447 Alpha virt. eigenvalues -- 1.65740 1.70104 1.78158 1.81248 1.89566 Alpha virt. eigenvalues -- 1.92901 1.95650 1.97990 2.04889 2.05453 Alpha virt. eigenvalues -- 2.11690 2.15574 2.19128 2.23271 2.23727 Alpha virt. eigenvalues -- 2.31068 2.42584 2.45571 2.45810 2.48346 Alpha virt. eigenvalues -- 2.59857 2.63608 2.74196 2.82991 2.83707 Alpha virt. eigenvalues -- 2.91711 4.07550 4.14601 4.17592 4.35885 Alpha virt. eigenvalues -- 4.38182 4.56844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739430 0.409204 0.367226 -0.045739 -0.038589 -0.034809 2 C 0.409204 5.071612 -0.057247 0.311618 0.371180 0.363519 3 H 0.367226 -0.057247 0.611965 -0.002176 0.005458 -0.001985 4 C -0.045739 0.311618 -0.002176 5.071612 -0.031949 -0.037223 5 H -0.038589 0.371180 0.005458 -0.031949 0.589548 -0.036197 6 H -0.034809 0.363519 -0.001985 -0.037223 -0.036197 0.604623 7 C 0.000127 -0.045739 0.001709 0.409204 0.002459 0.001850 8 H 0.002459 -0.031949 -0.000150 0.371180 -0.011094 0.004198 9 H 0.001850 -0.037223 0.000296 0.363519 0.004198 -0.010036 10 H 0.001709 -0.002176 0.000242 -0.057247 -0.000150 0.000296 11 C 0.688759 -0.034227 -0.047253 0.000128 -0.007818 0.000868 12 H -0.024398 0.005154 -0.008206 -0.000154 0.000064 -0.000236 13 H -0.035508 -0.012609 0.006193 0.000129 0.007780 0.000182 14 C 0.000572 0.000128 0.000304 -0.034227 0.000193 -0.000106 15 H 0.000041 0.000129 -0.000002 -0.012609 -0.000044 -0.000004 16 H 0.000010 -0.000154 -0.000010 0.005154 0.000001 0.000004 7 8 9 10 11 12 1 C 0.000127 0.002459 0.001850 0.001709 0.688759 -0.024398 2 C -0.045739 -0.031949 -0.037223 -0.002176 -0.034227 0.005154 3 H 0.001709 -0.000150 0.000296 0.000242 -0.047253 -0.008206 4 C 0.409204 0.371180 0.363519 -0.057247 0.000128 -0.000154 5 H 0.002459 -0.011094 0.004198 -0.000150 -0.007818 0.000064 6 H 0.001850 0.004198 -0.010036 0.000296 0.000868 -0.000236 7 C 4.739430 -0.038589 -0.034809 0.367226 0.000572 0.000010 8 H -0.038589 0.589548 -0.036197 0.005458 0.000193 0.000001 9 H -0.034809 -0.036197 0.604623 -0.001985 -0.000106 0.000004 10 H 0.367226 0.005458 -0.001985 0.611965 0.000304 -0.000010 11 C 0.000572 0.000193 -0.000106 0.000304 5.005902 0.364516 12 H 0.000010 0.000001 0.000004 -0.000010 0.364516 0.570440 13 H 0.000041 -0.000044 -0.000004 -0.000002 0.368481 -0.043978 14 C 0.688759 -0.007818 0.000868 -0.047253 -0.000403 0.000012 15 H -0.035508 0.007780 0.000182 0.006193 0.000002 0.000000 16 H -0.024398 0.000064 -0.000236 -0.008206 0.000012 0.000000 13 14 15 16 1 C -0.035508 0.000572 0.000041 0.000010 2 C -0.012609 0.000128 0.000129 -0.000154 3 H 0.006193 0.000304 -0.000002 -0.000010 4 C 0.000129 -0.034227 -0.012609 0.005154 5 H 0.007780 0.000193 -0.000044 0.000001 6 H 0.000182 -0.000106 -0.000004 0.000004 7 C 0.000041 0.688759 -0.035508 -0.024398 8 H -0.000044 -0.007818 0.007780 0.000064 9 H -0.000004 0.000868 0.000182 -0.000236 10 H -0.000002 -0.047253 0.006193 -0.008206 11 C 0.368481 -0.000403 0.000002 0.000012 12 H -0.043978 0.000012 0.000000 0.000000 13 H 0.576280 0.000002 -0.000002 0.000000 14 C 0.000002 5.005902 0.368481 0.364516 15 H -0.000002 0.368481 0.576280 -0.043978 16 H 0.000000 0.364516 -0.043978 0.570440 Mulliken charges: 1 1 C -0.032344 2 C -0.311218 3 H 0.123635 4 C -0.311218 5 H 0.144961 6 H 0.145057 7 C -0.032345 8 H 0.144961 9 H 0.145057 10 H 0.123635 11 C -0.339930 12 H 0.136780 13 H 0.133059 14 C -0.339930 15 H 0.133059 16 H 0.136780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091291 2 C -0.021200 4 C -0.021200 7 C 0.091291 11 C -0.070091 14 C -0.070090 Electronic spatial extent (au): = 756.9843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4191 Z= -0.1356 Tot= 0.4405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2069 YY= -37.5094 ZZ= -36.0642 XY= 0.0000 XZ= 0.0000 YZ= 0.6710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2801 YY= 0.4174 ZZ= 1.8626 XY= 0.0000 XZ= 0.0000 YZ= 0.6710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8548 ZZZ= 0.4134 XYY= 0.0000 XXY= -6.4539 XXZ= 4.0460 XZZ= 0.0000 YZZ= 0.0838 YYZ= -2.2037 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -725.7403 YYYY= -248.8945 ZZZZ= -97.2180 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 1.0225 ZZZX= 0.0000 ZZZY= 1.9911 XXYY= -143.7449 XXZZ= -125.8689 YYZZ= -58.5475 XXYZ= 1.4600 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.163852750381D+02 E-N=-9.748044372442D+02 KE= 2.322107798785D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FOpt|RB3LYP|6-31G(d)|C6H10|JG2011|03- Feb-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Require d||0,1|C,2.6509601927,0.1283538229,-0.1023193887|C,1.5584898847,-0.741 5235412,-0.6670596867|H,3.6299043757,-0.33746722,0.01626601|C,1.180881 1555,-2.0120440483,0.1784846165|H,0.6614773904,-0.1270265222,-0.804315 9289|H,1.8598132364,-1.0678782313,-1.6721045492|C,1.9555298128,-2.2115 37366,1.4548981394|H,0.1133580461,-1.9712560353,0.4230414098|H,1.31447 52406,-2.9027379278,-0.4509876649|H,3.0329934146,-2.3458754409,1.35287 39405|C,2.5085976629,1.4120424177,0.2286012956|H,3.3372369153,2.000757 8298,0.6132765824|H,1.5540595185,1.925212979,0.1272058951|C,1.41676825 36,-2.2616026744,2.6734470481|H,0.3469552069,-2.1362919246,2.830180516 8|H,2.0206501832,-2.4291253675,3.5614035141||Version=EM64W-G09RevD.01| State=1-A|HF=-234.6031059|RMSD=6.677e-009|RMSF=3.391e-005|Dipole=-0.01 2266,-0.0932361,-0.1455747|Quadrupole=1.3915652,-1.0048794,-0.3866858, -0.6450266,0.4092728,0.7491642|PG=C01 [X(C6H10)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 15:21:44 2014.