Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3484. 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 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\cyclohexane_631gd_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 0.34586 3.25233 -0.0012 C -1.04896 3.25225 -0.00168 H 0.89606 4.20447 -0.00126 H -1.59908 4.20453 -0.00263 C -1.04918 0.83607 0. H -1.35801 0.30054 -0.87335 H -1.35835 0.30172 0.87395 C 0.34598 0.83607 0. H 0.65511 0.30121 -0.87365 H 0.65483 0.30105 0.87365 C 1.04352 2.04382 0. H 1.66203 2.04312 -0.87312 H 1.66053 2.04384 0.87418 C -1.74656 2.04404 -0.00068 H -2.36413 2.04226 0.87311 H -2.36452 2.04562 -0.87419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 estimate D2E/DX2 ! ! R2 R(1,3) 1.0997 estimate D2E/DX2 ! ! R3 R(1,11) 1.3954 estimate D2E/DX2 ! ! R4 R(2,4) 1.0998 estimate D2E/DX2 ! ! R5 R(2,14) 1.3951 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3952 estimate D2E/DX2 ! ! R9 R(5,14) 1.3948 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,10) 1.07 estimate D2E/DX2 ! ! R12 R(8,11) 1.3947 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0249 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.994 estimate D2E/DX2 ! ! A3 A(3,1,11) 119.9811 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0113 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.0047 estimate D2E/DX2 ! ! A6 A(4,2,14) 119.984 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 106.7758 estimate D2E/DX2 ! ! A9 A(6,5,14) 106.7823 estimate D2E/DX2 ! ! A10 A(7,5,8) 106.7946 estimate D2E/DX2 ! ! A11 A(7,5,14) 106.7635 estimate D2E/DX2 ! ! A12 A(8,5,14) 119.9985 estimate D2E/DX2 ! ! A13 A(5,8,9) 106.7926 estimate D2E/DX2 ! ! A14 A(5,8,10) 106.7768 estimate D2E/DX2 ! ! A15 A(5,8,11) 120.0086 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,11) 106.7602 estimate D2E/DX2 ! ! A18 A(10,8,11) 106.776 estimate D2E/DX2 ! ! A19 A(1,11,8) 119.9942 estimate D2E/DX2 ! ! A20 A(1,11,12) 106.7901 estimate D2E/DX2 ! ! A21 A(1,11,13) 106.7968 estimate D2E/DX2 ! ! A22 A(8,11,12) 106.7703 estimate D2E/DX2 ! ! A23 A(8,11,13) 106.7635 estimate D2E/DX2 ! ! A24 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A25 A(2,14,5) 120.0 estimate D2E/DX2 ! ! A26 A(2,14,15) 106.8949 estimate D2E/DX2 ! ! A27 A(2,14,16) 106.6739 estimate D2E/DX2 ! ! A28 A(5,14,15) 106.6624 estimate D2E/DX2 ! ! A29 A(5,14,16) 106.8835 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0311 estimate D2E/DX2 ! ! D2 D(3,1,2,14) -179.9563 estimate D2E/DX2 ! ! D3 D(11,1,2,4) -179.9995 estimate D2E/DX2 ! ! D4 D(11,1,2,14) 0.0131 estimate D2E/DX2 ! ! D5 D(2,1,11,8) 0.0341 estimate D2E/DX2 ! ! D6 D(2,1,11,12) 121.5107 estimate D2E/DX2 ! ! D7 D(2,1,11,13) -121.4391 estimate D2E/DX2 ! ! D8 D(3,1,11,8) -179.9964 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -58.5199 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 58.5304 estimate D2E/DX2 ! ! D11 D(1,2,14,5) -0.0376 estimate D2E/DX2 ! ! D12 D(1,2,14,15) 121.3873 estimate D2E/DX2 ! ! D13 D(1,2,14,16) -121.5714 estimate D2E/DX2 ! ! D14 D(4,2,14,5) 179.975 estimate D2E/DX2 ! ! D15 D(4,2,14,15) -58.6 estimate D2E/DX2 ! ! D16 D(4,2,14,16) 58.4412 estimate D2E/DX2 ! ! D17 D(6,5,8,9) 0.0406 estimate D2E/DX2 ! ! D18 D(6,5,8,10) -117.001 estimate D2E/DX2 ! ! D19 D(6,5,8,11) 121.5159 estimate D2E/DX2 ! ! D20 D(7,5,8,9) 117.0828 estimate D2E/DX2 ! ! D21 D(7,5,8,10) 0.0411 estimate D2E/DX2 ! ! D22 D(7,5,8,11) -121.442 estimate D2E/DX2 ! ! D23 D(14,5,8,9) -121.4429 estimate D2E/DX2 ! ! D24 D(14,5,8,10) 121.5154 estimate D2E/DX2 ! ! D25 D(14,5,8,11) 0.0323 estimate D2E/DX2 ! ! D26 D(6,5,14,2) -121.4655 estimate D2E/DX2 ! ! D27 D(6,5,14,15) 116.9951 estimate D2E/DX2 ! ! D28 D(6,5,14,16) -0.0348 estimate D2E/DX2 ! ! D29 D(7,5,14,2) 121.5045 estimate D2E/DX2 ! ! D30 D(7,5,14,15) -0.035 estimate D2E/DX2 ! ! D31 D(7,5,14,16) -117.0649 estimate D2E/DX2 ! ! D32 D(8,5,14,2) 0.0149 estimate D2E/DX2 ! ! D33 D(8,5,14,15) -121.5246 estimate D2E/DX2 ! ! D34 D(8,5,14,16) 121.4455 estimate D2E/DX2 ! ! D35 D(5,8,11,1) -0.0568 estimate D2E/DX2 ! ! D36 D(5,8,11,12) -121.5431 estimate D2E/DX2 ! ! D37 D(5,8,11,13) 121.4328 estimate D2E/DX2 ! ! D38 D(9,8,11,1) 121.4344 estimate D2E/DX2 ! ! D39 D(9,8,11,12) -0.0518 estimate D2E/DX2 ! ! D40 D(9,8,11,13) -117.076 estimate D2E/DX2 ! ! D41 D(10,8,11,1) -121.5403 estimate D2E/DX2 ! ! D42 D(10,8,11,12) 116.9734 estimate D2E/DX2 ! ! D43 D(10,8,11,13) -0.0507 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345864 3.252326 -0.001199 2 6 0 -1.048961 3.252248 -0.001678 3 1 0 0.896064 4.204469 -0.001258 4 1 0 -1.599083 4.204529 -0.002631 5 6 0 -1.049180 0.836066 0.000000 6 1 0 -1.358012 0.300543 -0.873349 7 1 0 -1.358347 0.301723 0.873953 8 6 0 0.345980 0.836066 0.000000 9 1 0 0.655112 0.301210 -0.873651 10 1 0 0.654829 0.301047 0.873651 11 6 0 1.043518 2.043817 0.000000 12 1 0 1.662033 2.043118 -0.873120 13 1 0 1.660532 2.043845 0.874182 14 6 0 -1.746562 2.044042 -0.000682 15 1 0 -2.364130 2.042264 0.873107 16 1 0 -2.364524 2.045615 -0.874193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394825 0.000000 3 H 1.099680 2.165606 0.000000 4 H 2.165528 1.099761 2.495147 0.000000 5 C 2.790065 2.416183 3.889745 3.413055 0.000000 6 H 3.518076 3.093199 4.591518 4.007165 1.070000 7 H 3.517994 3.093225 4.591273 4.007274 1.070000 8 C 2.416260 2.789946 3.413024 3.889707 1.395160 9 H 3.092877 3.517503 4.006814 4.590857 1.988454 10 H 3.093682 3.518336 4.007538 4.591858 1.988256 11 C 1.395427 2.416356 2.165678 3.413506 2.416205 12 H 1.988651 3.093686 2.453220 4.008033 3.093540 13 H 1.988736 3.093335 2.453386 4.007798 3.092808 14 C 2.416236 1.395138 3.413344 2.165516 1.394829 15 H 3.093982 1.989718 4.008554 2.455117 1.986536 16 H 3.092648 1.986944 4.006756 2.450801 1.989310 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 1.988243 1.988478 0.000000 9 H 2.013124 2.666110 1.070000 0.000000 10 H 2.665247 2.013177 1.070000 1.747303 0.000000 11 C 3.093394 3.093160 1.394712 1.987663 1.987861 12 H 3.486723 3.899669 1.987790 2.011997 2.664673 13 H 3.899304 3.485487 1.987705 2.665064 2.012159 14 C 1.988041 1.987805 2.416183 3.093150 3.093408 15 H 2.663827 2.010245 3.092237 3.898495 3.485105 16 H 2.014533 2.666377 3.094197 3.487285 3.900637 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.790080 3.518475 3.517624 0.000000 15 H 3.517724 4.388542 4.024662 1.070000 0.000000 16 H 3.518375 4.026558 4.388381 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696045 1.266653 0.000017 2 6 0 -0.698780 1.265061 -0.000152 3 1 0 1.245210 2.219393 0.000463 4 1 0 -1.249936 2.216744 -0.000355 5 6 0 -0.696374 -1.151121 -0.000067 6 1 0 -1.004819 -1.686402 -0.873700 7 1 0 -1.004766 -1.686374 0.873602 8 6 0 0.698785 -1.149605 -0.000377 9 1 0 1.008303 -1.683549 -0.874450 10 1 0 1.008410 -1.684864 0.872852 11 6 0 1.395011 0.058902 0.000264 12 1 0 2.013331 0.059451 -0.872994 13 1 0 2.012219 0.059024 0.874308 14 6 0 -1.395068 0.056097 0.000202 15 1 0 -2.012438 0.053074 0.874127 16 1 0 -2.013226 0.057576 -0.873170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1685911 5.0655771 2.7282631 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 247.8792634998 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= 8.48D-04 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) = -234.546616861 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0031 ********************************************************************** 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 -- -10.16479 -10.16422 -10.15142 -10.15141 -10.14641 Alpha occ. eigenvalues -- -10.14588 -0.86721 -0.77423 -0.74897 -0.61476 Alpha occ. eigenvalues -- -0.60938 -0.51333 -0.49979 -0.45681 -0.44876 Alpha occ. eigenvalues -- -0.43169 -0.38407 -0.38360 -0.37578 -0.31092 Alpha occ. eigenvalues -- -0.29866 -0.29058 -0.20911 Alpha virt. eigenvalues -- 0.03927 0.06827 0.09217 0.12445 0.13873 Alpha virt. eigenvalues -- 0.16312 0.18588 0.18647 0.22755 0.23661 Alpha virt. eigenvalues -- 0.26304 0.28383 0.30254 0.32020 0.32475 Alpha virt. eigenvalues -- 0.46872 0.46963 0.52368 0.54596 0.58076 Alpha virt. eigenvalues -- 0.61095 0.61350 0.62140 0.63366 0.63805 Alpha virt. eigenvalues -- 0.69185 0.74153 0.74658 0.76280 0.76337 Alpha virt. eigenvalues -- 0.79998 0.80339 0.85538 0.86540 0.86565 Alpha virt. eigenvalues -- 0.87934 0.89872 0.90615 0.93480 0.94225 Alpha virt. eigenvalues -- 0.96413 0.98146 1.00282 1.03053 1.11939 Alpha virt. eigenvalues -- 1.13890 1.15470 1.24526 1.29723 1.47314 Alpha virt. eigenvalues -- 1.50238 1.54098 1.61650 1.73109 1.80527 Alpha virt. eigenvalues -- 1.87496 1.89018 1.93615 1.96024 2.06091 Alpha virt. eigenvalues -- 2.06357 2.09416 2.11549 2.16825 2.21924 Alpha virt. eigenvalues -- 2.27340 2.27522 2.31333 2.35392 2.41220 Alpha virt. eigenvalues -- 2.41664 2.44049 2.60712 2.62671 2.68084 Alpha virt. eigenvalues -- 2.69963 2.74492 2.74517 2.75941 3.04427 Alpha virt. eigenvalues -- 3.29273 4.15339 4.27217 4.29980 4.42603 Alpha virt. eigenvalues -- 4.47041 4.79603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875228 0.701933 0.365733 -0.040478 -0.019823 0.001349 2 C 0.701933 4.875189 -0.040471 0.365742 -0.045174 0.001837 3 H 0.365733 -0.040471 0.622257 -0.007725 -0.000144 0.000020 4 H -0.040478 0.365742 -0.007725 0.622293 0.007236 -0.000243 5 C -0.019823 -0.045174 -0.000144 0.007236 4.986813 0.393685 6 H 0.001349 0.001837 0.000020 -0.000243 0.393685 0.614558 7 H 0.001349 0.001836 0.000020 -0.000243 0.393838 -0.032080 8 C -0.045178 -0.019814 0.007234 -0.000145 0.404496 -0.046309 9 H 0.001829 0.001349 -0.000243 0.000020 -0.046339 -0.025744 10 H 0.001849 0.001349 -0.000243 0.000020 -0.046352 0.007285 11 C 0.406852 -0.034904 -0.059661 0.007810 -0.054488 0.005053 12 H -0.044878 -0.001732 -0.002478 -0.000231 0.004569 -0.000010 13 H -0.044822 -0.001753 -0.002460 -0.000232 0.004534 -0.000383 14 C -0.034913 0.406879 0.007813 -0.059678 0.382386 -0.042159 15 H -0.001762 -0.044748 -0.000230 -0.002469 -0.047987 0.005872 16 H -0.001723 -0.045014 -0.000233 -0.002482 -0.047679 -0.022003 7 8 9 10 11 12 1 C 0.001349 -0.045178 0.001829 0.001849 0.406852 -0.044878 2 C 0.001836 -0.019814 0.001349 0.001349 -0.034904 -0.001732 3 H 0.000020 0.007234 -0.000243 -0.000243 -0.059661 -0.002478 4 H -0.000243 -0.000145 0.000020 0.000020 0.007810 -0.000231 5 C 0.393838 0.404496 -0.046339 -0.046352 -0.054488 0.004569 6 H -0.032080 -0.046309 -0.025744 0.007285 0.005053 -0.000010 7 H 0.614726 -0.046373 0.007297 -0.025730 0.005042 -0.000383 8 C -0.046373 4.986839 0.393786 0.393754 0.382395 -0.047844 9 H 0.007297 0.393786 0.614686 -0.032079 -0.042249 -0.022075 10 H -0.025730 0.393754 -0.032079 0.614682 -0.042202 0.005856 11 C 0.005042 0.382395 -0.042249 -0.042202 5.012750 0.375460 12 H -0.000383 -0.047844 -0.022075 0.005856 0.375460 0.623059 13 H -0.000006 -0.047860 0.005878 -0.022072 0.375412 -0.036361 14 C -0.042242 -0.054506 0.005045 0.005050 -0.052370 0.001479 15 H -0.022102 0.004565 -0.000383 -0.000010 0.001482 -0.000082 16 H 0.005852 0.004536 -0.000006 -0.000383 0.001482 0.000316 13 14 15 16 1 C -0.044822 -0.034913 -0.001762 -0.001723 2 C -0.001753 0.406879 -0.044748 -0.045014 3 H -0.002460 0.007813 -0.000230 -0.000233 4 H -0.000232 -0.059678 -0.002469 -0.002482 5 C 0.004534 0.382386 -0.047987 -0.047679 6 H -0.000383 -0.042159 0.005872 -0.022003 7 H -0.000006 -0.042242 -0.022102 0.005852 8 C -0.047860 -0.054506 0.004565 0.004536 9 H 0.005878 0.005045 -0.000383 -0.000006 10 H -0.022072 0.005050 -0.000010 -0.000383 11 C 0.375412 -0.052370 0.001482 0.001482 12 H -0.036361 0.001479 -0.000082 0.000316 13 H 0.623058 0.001486 0.000318 -0.000082 14 C 0.001486 5.012758 0.375440 0.375397 15 H 0.000318 0.375440 0.623090 -0.036353 16 H -0.000082 0.375397 -0.036353 0.623016 Mulliken charges: 1 1 C -0.122546 2 C -0.122505 3 H 0.110811 4 H 0.110804 5 C -0.269573 6 H 0.139271 7 H 0.139197 8 C -0.269578 9 H 0.139227 10 H 0.139224 11 C -0.287865 12 H 0.145336 13 H 0.145344 14 C -0.287865 15 H 0.145360 16 H 0.145359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011735 2 C -0.011701 5 C 0.008895 8 C 0.008873 11 C 0.002815 14 C 0.002854 Electronic spatial extent (au): = 515.7566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.5302 Z= 0.0001 Tot= 0.5302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4103 YY= -38.3232 ZZ= -37.4175 XY= 0.0004 XZ= 0.0009 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3067 YY= -0.6062 ZZ= 0.2995 XY= 0.0004 XZ= 0.0009 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0055 YYY= 2.2379 ZZZ= 0.0012 XYY= 0.0005 XXY= 1.4651 XXZ= -0.0024 XZZ= 0.0038 YZZ= -4.1478 YYZ= 0.0018 XYZ= 0.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.7516 YYYY= -312.5791 ZZZZ= -63.9917 XXXY= -0.0159 XXXZ= 0.0001 YYYX= 0.0070 YYYZ= -0.0017 ZZZX= -0.0001 ZZZY= -0.0030 XXYY= -104.5165 XXZZ= -60.9502 YYZZ= -64.8371 XXYZ= -0.0171 YYXZ= 0.0078 ZZXY= 0.0047 N-N= 2.478792634998D+02 E-N=-1.039069611025D+03 KE= 2.338212848295D+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 -0.100991338 0.072277348 -0.000055402 2 6 0.101147510 0.072585984 0.000203195 3 1 -0.003344401 -0.006869912 -0.000046666 4 1 0.003354549 -0.006914650 0.000008667 5 6 -0.042337031 -0.075074759 -0.000139046 6 1 -0.012577237 -0.019084956 -0.006864513 7 1 -0.012509094 -0.019093315 0.006869912 8 6 0.042282964 -0.075198813 -0.000030832 9 1 0.012512900 -0.019107968 -0.006873737 10 1 0.012551154 -0.019098602 0.006857100 11 6 0.077088383 0.037327430 0.000078456 12 1 0.026115657 0.005298943 -0.010421280 13 1 0.026094178 0.005340301 0.010472154 14 6 -0.077164534 0.037029342 -0.000025756 15 1 -0.026124187 0.005569147 0.010434061 16 1 -0.026099474 0.005014480 -0.010466313 ------------------------------------------------------------------- Cartesian Forces: Max 0.101147510 RMS 0.037116153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134197378 RMS 0.029812706 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02155 0.02156 0.02156 Eigenvalues --- 0.03849 0.04016 0.04581 0.04870 0.06110 Eigenvalues --- 0.06300 0.06709 0.06786 0.09639 0.10170 Eigenvalues --- 0.10172 0.10960 0.10963 0.11551 0.13010 Eigenvalues --- 0.13402 0.16000 0.16000 0.22035 0.22183 Eigenvalues --- 0.22206 0.33709 0.33718 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42233 0.42330 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.38894987D-01 EMin= 2.15191717D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.05727752 RMS(Int)= 0.00044657 Iteration 2 RMS(Cart)= 0.00055344 RMS(Int)= 0.00018781 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 -0.04189 0.00000 -0.04746 -0.04785 2.58799 R2 2.07809 -0.00762 0.00000 -0.00975 -0.00975 2.06834 R3 2.63697 0.08789 0.00000 0.08619 0.08599 2.72296 R4 2.07825 -0.00767 0.00000 -0.00981 -0.00981 2.06844 R5 2.63643 0.08816 0.00000 0.08640 0.08620 2.72263 R6 2.02201 0.01878 0.00000 0.02238 0.02238 2.04439 R7 2.02201 0.01876 0.00000 0.02235 0.02235 2.04436 R8 2.63647 0.13420 0.00000 0.14071 0.14110 2.77757 R9 2.63584 0.13147 0.00000 0.13523 0.13542 2.77126 R10 2.02201 0.01878 0.00000 0.02237 0.02237 2.04438 R11 2.02201 0.01877 0.00000 0.02236 0.02236 2.04437 R12 2.63562 0.13163 0.00000 0.13534 0.13553 2.77115 R13 2.02201 0.02360 0.00000 0.02811 0.02811 2.05012 R14 2.02201 0.02360 0.00000 0.02812 0.02812 2.05013 R15 2.02201 0.02359 0.00000 0.02810 0.02810 2.05011 R16 2.02201 0.02363 0.00000 0.02815 0.02815 2.05015 A1 2.09483 -0.01486 0.00000 -0.01749 -0.01715 2.07768 A2 2.09429 0.03085 0.00000 0.03727 0.03659 2.13088 A3 2.09407 -0.01599 0.00000 -0.01978 -0.01944 2.07462 A4 2.09459 -0.01484 0.00000 -0.01744 -0.01710 2.07749 A5 2.09448 0.03082 0.00000 0.03723 0.03656 2.13103 A6 2.09411 -0.01599 0.00000 -0.01979 -0.01945 2.07466 A7 1.91063 -0.00994 0.00000 -0.02400 -0.02393 1.88670 A8 1.86359 0.00753 0.00000 0.01120 0.01106 1.87465 A9 1.86370 0.00573 0.00000 0.00670 0.00657 1.87028 A10 1.86392 0.00742 0.00000 0.01099 0.01084 1.87476 A11 1.86338 0.00581 0.00000 0.00688 0.00675 1.87013 A12 2.09437 -0.01725 0.00000 -0.01465 -0.01402 2.08035 A13 1.86388 0.00746 0.00000 0.01106 0.01091 1.87480 A14 1.86361 0.00748 0.00000 0.01112 0.01097 1.87458 A15 2.09455 -0.01728 0.00000 -0.01471 -0.01408 2.08046 A16 1.91063 -0.00995 0.00000 -0.02401 -0.02395 1.88669 A17 1.86332 0.00582 0.00000 0.00689 0.00677 1.87008 A18 1.86359 0.00577 0.00000 0.00677 0.00665 1.87024 A19 2.09429 -0.01356 0.00000 -0.02255 -0.02250 2.07179 A20 1.86384 0.00168 0.00000 0.00177 0.00193 1.86577 A21 1.86396 0.00166 0.00000 0.00174 0.00190 1.86586 A22 1.86349 0.01015 0.00000 0.02213 0.02213 1.88562 A23 1.86337 0.01019 0.00000 0.02223 0.02223 1.88561 A24 1.91063 -0.01116 0.00000 -0.02851 -0.02871 1.88193 A25 2.09440 -0.01360 0.00000 -0.02259 -0.02255 2.07185 A26 1.86567 0.00145 0.00000 0.00126 0.00143 1.86710 A27 1.86181 0.00196 0.00000 0.00239 0.00255 1.86436 A28 1.86161 0.01043 0.00000 0.02275 0.02274 1.88435 A29 1.86547 0.00988 0.00000 0.02151 0.02151 1.88698 A30 1.91063 -0.01116 0.00000 -0.02851 -0.02871 1.88192 D1 0.00054 0.00002 0.00000 0.00003 0.00003 0.00058 D2 -3.14083 -0.00001 0.00000 -0.00007 -0.00007 -3.14090 D3 -3.14158 0.00007 0.00000 0.00018 0.00018 -3.14140 D4 0.00023 0.00004 0.00000 0.00007 0.00007 0.00030 D5 0.00060 0.00000 0.00000 -0.00001 -0.00001 0.00059 D6 2.12076 0.00560 0.00000 0.01554 0.01555 2.13631 D7 -2.11951 -0.00564 0.00000 -0.01566 -0.01568 -2.13519 D8 -3.14153 0.00005 0.00000 0.00014 0.00014 -3.14139 D9 -1.02136 0.00565 0.00000 0.01568 0.01569 -1.00567 D10 1.02155 -0.00560 0.00000 -0.01552 -0.01553 1.00602 D11 -0.00066 -0.00003 0.00000 -0.00004 -0.00004 -0.00070 D12 2.11861 0.00571 0.00000 0.01586 0.01587 2.13448 D13 -2.12182 -0.00550 0.00000 -0.01527 -0.01528 -2.13710 D14 3.14116 -0.00006 0.00000 -0.00015 -0.00015 3.14101 D15 -1.02276 0.00568 0.00000 0.01575 0.01576 -1.00700 D16 1.01999 -0.00553 0.00000 -0.01538 -0.01539 1.00460 D17 0.00071 -0.00001 0.00000 -0.00001 -0.00001 0.00070 D18 -2.04205 0.00412 0.00000 0.01680 0.01685 -2.02521 D19 2.12085 0.00208 0.00000 0.00845 0.00847 2.12933 D20 2.04348 -0.00412 0.00000 -0.01679 -0.01684 2.02664 D21 0.00072 0.00000 0.00000 0.00002 0.00002 0.00073 D22 -2.11956 -0.00204 0.00000 -0.00833 -0.00836 -2.12792 D23 -2.11958 -0.00205 0.00000 -0.00837 -0.00840 -2.12798 D24 2.12084 0.00207 0.00000 0.00843 0.00846 2.12930 D25 0.00056 0.00003 0.00000 0.00008 0.00008 0.00065 D26 -2.11997 -0.00295 0.00000 -0.01063 -0.01067 -2.13065 D27 2.04195 -0.00431 0.00000 -0.01599 -0.01593 2.02602 D28 -0.00061 -0.00141 0.00000 -0.00486 -0.00499 -0.00560 D29 2.12065 0.00284 0.00000 0.01039 0.01042 2.13108 D30 -0.00061 0.00149 0.00000 0.00503 0.00517 0.00456 D31 -2.04317 0.00438 0.00000 0.01617 0.01610 -2.02706 D32 0.00026 -0.00002 0.00000 -0.00005 -0.00005 0.00021 D33 -2.12100 -0.00137 0.00000 -0.00541 -0.00531 -2.12631 D34 2.11962 0.00152 0.00000 0.00572 0.00563 2.12525 D35 -0.00099 -0.00002 0.00000 -0.00005 -0.00005 -0.00104 D36 -2.12133 -0.00145 0.00000 -0.00557 -0.00547 -2.12679 D37 2.11940 0.00143 0.00000 0.00552 0.00542 2.12482 D38 2.11943 0.00288 0.00000 0.01046 0.01050 2.12993 D39 -0.00090 0.00145 0.00000 0.00494 0.00508 0.00417 D40 -2.04336 0.00433 0.00000 0.01603 0.01596 -2.02740 D41 -2.12128 -0.00291 0.00000 -0.01053 -0.01057 -2.13185 D42 2.04157 -0.00433 0.00000 -0.01605 -0.01599 2.02558 D43 -0.00089 -0.00146 0.00000 -0.00497 -0.00511 -0.00599 Item Value Threshold Converged? Maximum Force 0.134197 0.000450 NO RMS Force 0.029813 0.000300 NO Maximum Displacement 0.143620 0.001800 NO RMS Displacement 0.057297 0.001200 NO Predicted change in Energy=-6.536541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333234 3.283812 -0.001101 2 6 0 -1.036270 3.283774 -0.001618 3 1 0 0.864547 4.240724 -0.001211 4 1 0 -1.567478 4.240802 -0.002681 5 6 0 -1.086523 0.783047 -0.000003 6 1 0 -1.410247 0.236097 -0.875465 7 1 0 -1.410297 0.237168 0.876090 8 6 0 0.383301 0.783022 -0.000053 9 1 0 0.707099 0.236702 -0.875877 10 1 0 0.706932 0.236456 0.875672 11 6 0 1.098775 2.063065 0.000059 12 1 0 1.737893 2.090757 -0.876136 13 1 0 1.736437 2.091400 0.877299 14 6 0 -1.801833 2.063250 -0.000671 15 1 0 -2.440130 2.090374 0.876135 16 1 0 -2.440310 2.092475 -0.877306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369504 0.000000 3 H 1.094520 2.128112 0.000000 4 H 2.128036 1.094571 2.432026 0.000000 5 C 2.875681 2.501233 3.970165 3.491045 0.000000 6 H 3.618398 3.192461 4.687862 4.101723 1.081843 7 H 3.618204 3.192503 4.687540 4.101954 1.081828 8 C 2.501292 2.875578 3.491032 3.970112 1.469825 9 H 3.192160 3.617777 4.101466 4.687108 2.069475 10 H 3.192924 3.618638 4.102187 4.688201 2.069311 11 C 1.440929 2.459380 2.190220 3.442593 2.532583 12 H 2.040131 3.143891 2.480037 4.038700 3.233426 13 H 2.040199 3.143590 2.480236 4.038583 3.232731 14 C 2.459325 1.440752 3.442525 2.190127 1.466489 15 H 3.144103 2.040950 4.039138 2.481568 2.075807 16 H 3.143178 2.038959 4.037896 2.478329 2.077740 6 7 8 9 10 6 H 0.000000 7 H 1.751556 0.000000 8 C 2.069369 2.069439 0.000000 9 H 2.117346 2.748228 1.081840 0.000000 10 H 2.747531 2.117228 1.081835 1.751549 0.000000 11 C 3.224833 3.224402 1.466429 2.063074 2.063187 12 H 3.653841 4.051813 2.076683 2.121334 2.751391 13 H 4.051660 3.652411 2.076675 2.751921 2.121486 14 C 2.063273 2.063149 2.532547 3.224438 3.224756 15 H 2.750838 2.120125 3.232436 4.051012 3.652535 16 H 2.123011 2.752724 3.233732 3.653776 4.052514 11 12 13 14 15 11 C 0.000000 12 H 1.084877 0.000000 13 H 1.084881 1.753436 0.000000 14 C 2.900607 3.646485 3.645679 0.000000 15 H 3.645834 4.530600 4.176568 1.084872 0.000000 16 H 3.646335 4.178204 4.530327 1.084895 1.753442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684246 1.298168 0.000010 2 6 0 -0.685258 1.297559 -0.000197 3 1 0 1.215160 2.255302 0.000331 4 1 0 -1.216866 2.254365 -0.000588 5 6 0 -0.734468 -1.203190 -0.000012 6 1 0 -1.058163 -1.749770 -0.875716 7 1 0 -1.057815 -1.749708 0.875839 8 6 0 0.735356 -1.202602 -0.000396 9 1 0 1.059183 -1.748281 -0.876609 10 1 0 1.059413 -1.749538 0.874940 11 6 0 1.450296 0.077740 0.000292 12 1 0 2.089203 0.106204 -0.876032 13 1 0 2.088146 0.105835 0.877404 14 6 0 -1.450311 0.076715 0.000220 15 1 0 -2.088421 0.103068 0.877186 16 1 0 -2.089001 0.106179 -0.876253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8563577 4.7689479 2.5568461 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 240.8001852826 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= 1.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\cyclohexane_631gd_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000001 0.000336 Ang= 0.04 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) = -234.608135561 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0068 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 -0.062552472 0.034874291 -0.000026489 2 6 0.062630858 0.035038847 0.000151284 3 1 -0.000347959 -0.004176211 -0.000037685 4 1 0.000350351 -0.004205809 0.000013313 5 6 -0.017280546 -0.030453202 -0.000102773 6 1 -0.006677291 -0.010374254 -0.002621623 7 1 -0.006658956 -0.010370350 0.002634831 8 6 0.017265199 -0.030509508 -0.000026283 9 1 0.006649197 -0.010378054 -0.002633223 10 1 0.006678226 -0.010377037 0.002621015 11 6 0.036538751 0.016206225 0.000049949 12 1 0.014153479 0.002157995 -0.003810984 13 1 0.014141444 0.002177128 0.003839582 14 6 -0.036589053 0.016081921 -0.000038854 15 1 -0.014148959 0.002342914 0.003818009 16 1 -0.014152269 0.001965104 -0.003830069 ------------------------------------------------------------------- Cartesian Forces: Max 0.062630858 RMS 0.019082487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061674325 RMS 0.014247660 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.15D-02 DEPred=-6.54D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2188D-01 Trust test= 9.41D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.03844 0.04014 0.04608 0.04918 0.06096 Eigenvalues --- 0.06321 0.06752 0.06761 0.09575 0.10102 Eigenvalues --- 0.10105 0.10869 0.10979 0.11447 0.12912 Eigenvalues --- 0.13351 0.15986 0.16000 0.22019 0.22039 Eigenvalues --- 0.22128 0.33711 0.33721 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37385 0.42542 0.42734 0.45077 0.46454 Eigenvalues --- 0.46459 0.52937 RFO step: Lambda=-7.09181164D-03 EMin= 2.15191829D-02 Quartic linear search produced a step of 1.31265. Iteration 1 RMS(Cart)= 0.08351251 RMS(Int)= 0.00147670 Iteration 2 RMS(Cart)= 0.00181898 RMS(Int)= 0.00052532 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00052531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58799 -0.02915 -0.06281 -0.04104 -0.10481 2.48317 R2 2.06834 -0.00382 -0.01280 -0.00172 -0.01452 2.05382 R3 2.72296 0.04395 0.11287 0.00553 0.11784 2.84080 R4 2.06844 -0.00385 -0.01287 -0.00177 -0.01464 2.05380 R5 2.72263 0.04408 0.11315 0.00547 0.11806 2.84069 R6 2.04439 0.00936 0.02938 0.00274 0.03211 2.07650 R7 2.04436 0.00936 0.02934 0.00278 0.03212 2.07647 R8 2.77757 0.06167 0.18521 -0.02075 0.16542 2.94299 R9 2.77126 0.05985 0.17776 -0.02248 0.15574 2.92700 R10 2.04438 0.00936 0.02937 0.00274 0.03211 2.07649 R11 2.04437 0.00936 0.02936 0.00276 0.03212 2.07649 R12 2.77115 0.05991 0.17790 -0.02259 0.15578 2.92692 R13 2.05012 0.01147 0.03690 0.00166 0.03856 2.08868 R14 2.05013 0.01147 0.03691 0.00165 0.03857 2.08870 R15 2.05011 0.01147 0.03689 0.00167 0.03856 2.08867 R16 2.05015 0.01148 0.03695 0.00161 0.03856 2.08871 A1 2.07768 -0.00591 -0.02251 0.01506 -0.00657 2.07111 A2 2.13088 0.01539 0.04803 0.01283 0.05909 2.18997 A3 2.07462 -0.00948 -0.02552 -0.02788 -0.05252 2.02211 A4 2.07749 -0.00589 -0.02245 0.01519 -0.00638 2.07111 A5 2.13103 0.01537 0.04798 0.01274 0.05896 2.18999 A6 2.07466 -0.00948 -0.02553 -0.02794 -0.05258 2.02208 A7 1.88670 -0.00533 -0.03142 -0.06089 -0.09185 1.79485 A8 1.87465 0.00320 0.01452 0.00917 0.02316 1.89781 A9 1.87028 0.00255 0.00863 0.00964 0.01769 1.88797 A10 1.87476 0.00314 0.01423 0.00932 0.02299 1.89775 A11 1.87013 0.00258 0.00886 0.00950 0.01780 1.88792 A12 2.08035 -0.00651 -0.01840 0.01378 -0.00348 2.07686 A13 1.87480 0.00316 0.01433 0.00915 0.02294 1.89773 A14 1.87458 0.00318 0.01440 0.00936 0.02323 1.89781 A15 2.08046 -0.00652 -0.01848 0.01372 -0.00363 2.07684 A16 1.88669 -0.00534 -0.03143 -0.06087 -0.09186 1.79483 A17 1.87008 0.00260 0.00888 0.00967 0.01799 1.88807 A18 1.87024 0.00256 0.00873 0.00950 0.01764 1.88788 A19 2.07179 -0.00885 -0.02953 -0.02653 -0.05543 2.01636 A20 1.86577 0.00239 0.00253 0.02627 0.02970 1.89547 A21 1.86586 0.00238 0.00249 0.02627 0.02967 1.89552 A22 1.88562 0.00522 0.02905 0.01712 0.04659 1.93221 A23 1.88561 0.00525 0.02918 0.01733 0.04693 1.93253 A24 1.88193 -0.00681 -0.03768 -0.06791 -0.10595 1.77597 A25 2.07185 -0.00887 -0.02959 -0.02654 -0.05550 2.01635 A26 1.86710 0.00224 0.00188 0.02512 0.02793 1.89502 A27 1.86436 0.00256 0.00335 0.02755 0.03176 1.89612 A28 1.88435 0.00540 0.02985 0.01827 0.04852 1.93287 A29 1.88698 0.00506 0.02824 0.01608 0.04476 1.93175 A30 1.88192 -0.00682 -0.03769 -0.06792 -0.10597 1.77595 D1 0.00058 0.00001 0.00005 -0.00057 -0.00052 0.00006 D2 -3.14090 -0.00001 -0.00010 -0.00104 -0.00115 3.14113 D3 -3.14140 0.00004 0.00024 0.00013 0.00039 -3.14102 D4 0.00030 0.00002 0.00009 -0.00034 -0.00025 0.00005 D5 0.00059 0.00000 -0.00001 0.00015 0.00013 0.00072 D6 2.13631 0.00276 0.02041 0.02645 0.04684 2.18314 D7 -2.13519 -0.00279 -0.02058 -0.02644 -0.04700 -2.18219 D8 -3.14139 0.00003 0.00018 0.00085 0.00102 -3.14037 D9 -1.00567 0.00279 0.02060 0.02715 0.04773 -0.95794 D10 1.00602 -0.00275 -0.02039 -0.02574 -0.04611 0.95991 D11 -0.00070 -0.00001 -0.00006 0.00048 0.00041 -0.00029 D12 2.13448 0.00284 0.02083 0.02734 0.04818 2.18266 D13 -2.13710 -0.00269 -0.02006 -0.02551 -0.04552 -2.18262 D14 3.14101 -0.00003 -0.00020 0.00001 -0.00021 3.14080 D15 -1.00700 0.00282 0.02069 0.02687 0.04756 -0.95945 D16 1.00460 -0.00272 -0.02020 -0.02599 -0.04614 0.95846 D17 0.00070 0.00000 -0.00001 0.00027 0.00027 0.00097 D18 -2.02521 0.00302 0.02211 0.06172 0.08418 -1.94103 D19 2.12933 0.00153 0.01112 0.03103 0.04233 2.17166 D20 2.02664 -0.00301 -0.02210 -0.06121 -0.08364 1.94300 D21 0.00073 0.00000 0.00002 0.00024 0.00027 0.00100 D22 -2.12792 -0.00149 -0.01097 -0.03045 -0.04158 -2.16949 D23 -2.12798 -0.00150 -0.01102 -0.03050 -0.04169 -2.16967 D24 2.12930 0.00151 0.01110 0.03095 0.04222 2.17152 D25 0.00065 0.00002 0.00011 0.00025 0.00038 0.00102 D26 -2.13065 -0.00186 -0.01401 -0.03088 -0.04505 -2.17569 D27 2.02602 -0.00305 -0.02090 -0.06108 -0.08180 1.94422 D28 -0.00560 -0.00053 -0.00655 0.00073 -0.00627 -0.01187 D29 2.13108 0.00178 0.01368 0.03011 0.04394 2.17502 D30 0.00456 0.00059 0.00679 -0.00008 0.00718 0.01174 D31 -2.02706 0.00311 0.02114 0.06172 0.08271 -1.94435 D32 0.00021 -0.00002 -0.00007 -0.00042 -0.00048 -0.00028 D33 -2.12631 -0.00121 -0.00697 -0.03061 -0.03724 -2.16355 D34 2.12525 0.00131 0.00739 0.03119 0.03829 2.16354 D35 -0.00104 -0.00001 -0.00007 -0.00010 -0.00017 -0.00121 D36 -2.12679 -0.00126 -0.00718 -0.03088 -0.03775 -2.16454 D37 2.12482 0.00125 0.00711 0.03086 0.03765 2.16246 D38 2.12993 0.00181 0.01378 0.03031 0.04424 2.17417 D39 0.00417 0.00056 0.00667 -0.00047 0.00667 0.01084 D40 -2.02740 0.00307 0.02095 0.06127 0.08206 -1.94534 D41 -2.13185 -0.00183 -0.01388 -0.03065 -0.04467 -2.17652 D42 2.02558 -0.00307 -0.02099 -0.06143 -0.08225 1.94333 D43 -0.00599 -0.00057 -0.00670 0.00030 -0.00686 -0.01285 Item Value Threshold Converged? Maximum Force 0.061674 0.000450 NO RMS Force 0.014248 0.000300 NO Maximum Displacement 0.256250 0.001800 NO RMS Displacement 0.083438 0.001200 NO Predicted change in Energy=-1.572920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305536 3.316583 -0.000667 2 6 0 -1.008504 3.316647 -0.001136 3 1 0 0.826936 4.270184 -0.001486 4 1 0 -1.529808 4.270283 -0.002383 5 6 0 -1.130281 0.737736 -0.000059 6 1 0 -1.483386 0.149849 -0.858632 7 1 0 -1.483117 0.150903 0.859327 8 6 0 0.427080 0.737634 -0.000242 9 1 0 0.779823 0.150520 -0.859487 10 1 0 0.780103 0.149902 0.858464 11 6 0 1.177930 2.092329 0.000302 12 1 0 1.873201 2.154153 -0.856684 13 1 0 1.871950 2.154544 0.858284 14 6 0 -1.881008 2.092544 -0.000726 15 1 0 -2.575732 2.155604 0.856606 16 1 0 -2.575595 2.153511 -0.858349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314039 0.000000 3 H 1.086837 2.068350 0.000000 4 H 2.068340 1.086822 2.356744 0.000000 5 C 2.951613 2.581785 4.038426 3.555069 0.000000 6 H 3.736917 3.315030 4.800984 4.208717 1.098838 7 H 3.736362 3.314754 4.800607 4.208802 1.098823 8 C 2.581812 2.951645 3.555108 4.038443 1.557361 9 H 3.314585 3.736206 4.208327 4.800153 2.175301 10 H 3.315296 3.737151 4.209326 4.801488 2.175356 11 C 1.503287 2.505882 2.205958 3.474958 2.676333 12 H 2.131099 3.222976 2.510701 4.097353 3.429424 13 H 2.131147 3.222747 2.511412 4.097445 3.428919 14 C 2.505842 1.503227 3.474921 2.205876 1.548902 15 H 3.222498 2.130715 4.097063 2.510715 2.198534 16 H 3.223239 2.131543 4.097773 2.511389 2.197729 6 7 8 9 10 6 H 0.000000 7 H 1.717960 0.000000 8 C 2.175364 2.175309 0.000000 9 H 2.263209 2.841693 1.098832 0.000000 10 H 2.841091 2.263221 1.098831 1.717950 0.000000 11 C 3.404937 3.404149 1.548862 2.160636 2.160493 12 H 3.909465 4.268792 2.198018 2.282549 2.855454 13 H 4.269061 3.907820 2.198260 2.856499 2.282700 14 C 2.160595 2.160551 2.676388 3.404255 3.404934 15 H 2.856277 2.283121 3.429535 4.269085 3.909536 16 H 2.282013 2.855584 3.428865 3.907788 4.268794 11 12 13 14 15 11 C 0.000000 12 H 1.105283 0.000000 13 H 1.105290 1.714968 0.000000 14 C 3.058938 3.851045 3.850511 0.000000 15 H 3.850615 4.767428 4.447683 1.105277 0.000000 16 H 3.850971 4.448797 4.767335 1.105299 1.714956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656729 1.327186 -0.000002 2 6 0 -0.657311 1.326901 -0.000128 3 1 0 1.177876 2.280926 -0.000661 4 1 0 -1.178869 2.280399 -0.000943 5 6 0 -0.778402 -1.252043 0.000179 6 1 0 -1.131575 -1.839757 -0.858485 7 1 0 -1.130859 -1.839237 0.859475 8 6 0 0.778959 -1.251730 -0.000410 9 1 0 1.131633 -1.838483 -0.859930 10 1 0 1.132362 -1.839635 0.858020 11 6 0 1.529448 0.103164 0.000359 12 1 0 2.224480 0.165439 -0.856789 13 1 0 2.223676 0.165296 0.858179 14 6 0 -1.529490 0.102566 0.000129 15 1 0 -2.224007 0.165174 0.857662 16 1 0 -2.224317 0.163615 -0.857294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5840348 4.3985642 2.3697027 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 233.1582203872 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= 1.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\cyclohexane_631gd_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000008 0.000080 Ang= 0.01 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) = -234.631589099 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.023944443 -0.001899013 -0.000022108 2 6 -0.023932312 -0.001878690 -0.000102187 3 1 0.002072998 0.001584456 0.000021906 4 1 -0.002075108 0.001596698 0.000018750 5 6 -0.006699589 -0.006809892 0.000081988 6 1 0.002452936 0.002682696 -0.000684341 7 1 0.002443368 0.002669806 0.000692844 8 6 0.006687400 -0.006823097 0.000006788 9 1 -0.002440463 0.002692444 -0.000692506 10 1 -0.002452797 0.002665657 0.000685832 11 6 0.005377379 0.003951868 -0.000008897 12 1 -0.004878113 -0.001077205 -0.000596377 13 1 -0.004891565 -0.001095489 0.000598731 14 6 -0.005382118 0.003900347 -0.000024541 15 1 0.004875614 -0.001156830 0.000610498 16 1 0.004897926 -0.001003757 -0.000586382 ------------------------------------------------------------------- Cartesian Forces: Max 0.023944443 RMS 0.005763241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022871547 RMS 0.002866925 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.35D-02 DEPred=-1.57D-02 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 8.4853D-01 1.5832D+00 Trust test= 1.49D+00 RLast= 5.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.03785 0.03873 0.04511 0.04950 0.05989 Eigenvalues --- 0.06174 0.06579 0.06682 0.09647 0.10266 Eigenvalues --- 0.10271 0.10675 0.10748 0.11314 0.12803 Eigenvalues --- 0.13398 0.15899 0.16000 0.21838 0.21891 Eigenvalues --- 0.21981 0.33712 0.33740 0.36922 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37280 0.39224 0.42758 0.43476 0.46452 Eigenvalues --- 0.46497 0.48259 RFO step: Lambda=-1.64987337D-03 EMin= 2.15197787D-02 Quartic linear search produced a step of -0.12744. Iteration 1 RMS(Cart)= 0.01412939 RMS(Int)= 0.00011642 Iteration 2 RMS(Cart)= 0.00012707 RMS(Int)= 0.00003176 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48317 0.02287 0.01336 0.03239 0.04580 2.52897 R2 2.05382 0.00238 0.00185 0.00456 0.00642 2.06024 R3 2.84080 -0.00208 -0.01502 0.00988 -0.00511 2.83569 R4 2.05380 0.00240 0.00187 0.00458 0.00645 2.06025 R5 2.84069 -0.00205 -0.01505 0.00997 -0.00505 2.83564 R6 2.07650 -0.00169 -0.00409 -0.00038 -0.00448 2.07203 R7 2.07647 -0.00167 -0.00409 -0.00034 -0.00443 2.07204 R8 2.94299 0.00055 -0.02108 0.01999 -0.00115 2.94184 R9 2.92700 0.00066 -0.01985 0.01945 -0.00042 2.92658 R10 2.07649 -0.00168 -0.00409 -0.00036 -0.00446 2.07204 R11 2.07649 -0.00168 -0.00409 -0.00036 -0.00445 2.07204 R12 2.92692 0.00068 -0.01985 0.01949 -0.00039 2.92653 R13 2.08868 -0.00267 -0.00491 -0.00191 -0.00683 2.08186 R14 2.08870 -0.00267 -0.00492 -0.00192 -0.00683 2.08187 R15 2.08867 -0.00266 -0.00491 -0.00189 -0.00680 2.08187 R16 2.08871 -0.00268 -0.00491 -0.00194 -0.00685 2.08186 A1 2.07111 0.00287 0.00084 0.00922 0.01001 2.08111 A2 2.18997 -0.00356 -0.00753 -0.00300 -0.01042 2.17955 A3 2.02211 0.00069 0.00669 -0.00622 0.00042 2.02252 A4 2.07111 0.00286 0.00081 0.00923 0.00999 2.08110 A5 2.18999 -0.00356 -0.00751 -0.00303 -0.01044 2.17956 A6 2.02208 0.00070 0.00670 -0.00620 0.00045 2.02253 A7 1.79485 0.00178 0.01171 0.01776 0.02942 1.82427 A8 1.89781 -0.00103 -0.00295 -0.00711 -0.01004 1.88777 A9 1.88797 -0.00003 -0.00225 0.00060 -0.00166 1.88631 A10 1.89775 -0.00101 -0.00293 -0.00704 -0.00994 1.88781 A11 1.88792 -0.00003 -0.00227 0.00072 -0.00155 1.88637 A12 2.07686 0.00055 0.00044 -0.00174 -0.00136 2.07550 A13 1.89773 -0.00101 -0.00292 -0.00700 -0.00990 1.88784 A14 1.89781 -0.00103 -0.00296 -0.00714 -0.01007 1.88774 A15 2.07684 0.00055 0.00046 -0.00173 -0.00133 2.07550 A16 1.79483 0.00178 0.01171 0.01776 0.02943 1.82426 A17 1.88807 -0.00005 -0.00229 0.00058 -0.00172 1.88636 A18 1.88788 -0.00002 -0.00225 0.00071 -0.00154 1.88634 A19 2.01636 0.00301 0.00706 0.00474 0.01177 2.02813 A20 1.89547 -0.00088 -0.00379 -0.00307 -0.00692 1.88855 A21 1.89552 -0.00087 -0.00378 -0.00300 -0.00684 1.88868 A22 1.93221 -0.00214 -0.00594 -0.00991 -0.01589 1.91632 A23 1.93253 -0.00217 -0.00598 -0.01013 -0.01615 1.91638 A24 1.77597 0.00306 0.01350 0.02380 0.03732 1.81329 A25 2.01635 0.00301 0.00707 0.00475 0.01178 2.02813 A26 1.89502 -0.00082 -0.00356 -0.00278 -0.00640 1.88862 A27 1.89612 -0.00094 -0.00405 -0.00335 -0.00746 1.88866 A28 1.93287 -0.00222 -0.00618 -0.01033 -0.01655 1.91632 A29 1.93175 -0.00209 -0.00570 -0.00966 -0.01540 1.91634 A30 1.77595 0.00306 0.01351 0.02380 0.03733 1.81328 D1 0.00006 -0.00001 0.00007 0.00000 0.00006 0.00012 D2 3.14113 0.00002 0.00015 0.00060 0.00075 -3.14130 D3 -3.14102 -0.00003 -0.00005 -0.00048 -0.00054 -3.14155 D4 0.00005 -0.00001 0.00003 0.00012 0.00016 0.00021 D5 0.00072 0.00000 -0.00002 0.00003 0.00002 0.00073 D6 2.18314 -0.00134 -0.00597 -0.01218 -0.01815 2.16500 D7 -2.18219 0.00137 0.00599 0.01249 0.01847 -2.16372 D8 -3.14037 -0.00002 -0.00013 -0.00044 -0.00057 -3.14094 D9 -0.95794 -0.00136 -0.00608 -0.01265 -0.01873 -0.97667 D10 0.95991 0.00135 0.00588 0.01202 0.01789 0.97780 D11 -0.00029 0.00000 -0.00005 -0.00014 -0.00019 -0.00047 D12 2.18266 -0.00139 -0.00614 -0.01268 -0.01881 2.16385 D13 -2.18262 0.00132 0.00580 0.01197 0.01777 -2.16486 D14 3.14080 0.00003 0.00003 0.00046 0.00049 3.14128 D15 -0.95945 -0.00137 -0.00606 -0.01208 -0.01814 -0.97758 D16 0.95846 0.00134 0.00588 0.01257 0.01844 0.97690 D17 0.00097 0.00000 -0.00003 0.00006 0.00003 0.00100 D18 -1.94103 -0.00106 -0.01073 -0.01365 -0.02437 -1.96540 D19 2.17166 -0.00054 -0.00540 -0.00682 -0.01221 2.15945 D20 1.94300 0.00106 0.01066 0.01376 0.02441 1.96741 D21 0.00100 0.00000 -0.00003 0.00005 0.00001 0.00101 D22 -2.16949 0.00052 0.00530 0.00688 0.01217 -2.15732 D23 -2.16967 0.00054 0.00531 0.00702 0.01233 -2.15733 D24 2.17152 -0.00052 -0.00538 -0.00669 -0.01206 2.15946 D25 0.00102 0.00000 -0.00005 0.00014 0.00009 0.00112 D26 -2.17569 0.00103 0.00574 0.01066 0.01642 -2.15927 D27 1.94422 0.00164 0.01043 0.01932 0.02974 1.97396 D28 -0.01187 0.00036 0.00080 0.00180 0.00263 -0.00924 D29 2.17502 -0.00100 -0.00560 -0.01047 -0.01609 2.15893 D30 0.01174 -0.00039 -0.00092 -0.00182 -0.00277 0.00897 D31 -1.94435 -0.00166 -0.01054 -0.01934 -0.02988 -1.97423 D32 -0.00028 0.00000 0.00006 0.00000 0.00006 -0.00022 D33 -2.16355 0.00061 0.00475 0.00865 0.01337 -2.15017 D34 2.16354 -0.00066 -0.00488 -0.00887 -0.01373 2.14981 D35 -0.00121 0.00000 0.00002 -0.00016 -0.00014 -0.00135 D36 -2.16454 0.00063 0.00481 0.00854 0.01333 -2.15121 D37 2.16246 -0.00064 -0.00480 -0.00895 -0.01372 2.14874 D38 2.17417 -0.00101 -0.00564 -0.01069 -0.01634 2.15783 D39 0.01084 -0.00038 -0.00085 -0.00199 -0.00287 0.00797 D40 -1.94534 -0.00165 -0.01046 -0.01947 -0.02993 -1.97527 D41 -2.17652 0.00101 0.00569 0.01044 0.01615 -2.16037 D42 1.94333 0.00164 0.01048 0.01914 0.02962 1.97295 D43 -0.01285 0.00037 0.00087 0.00165 0.00256 -0.01029 Item Value Threshold Converged? Maximum Force 0.022872 0.000450 NO RMS Force 0.002867 0.000300 NO Maximum Displacement 0.044016 0.001800 NO RMS Displacement 0.014125 0.001200 NO Predicted change in Energy=-1.181609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317653 3.322272 -0.000943 2 6 0 -1.020622 3.322338 -0.001493 3 1 0 0.850229 4.273570 -0.001270 4 1 0 -1.553089 4.273700 -0.002371 5 6 0 -1.129985 0.735766 0.000033 6 1 0 -1.471926 0.157675 -0.866645 7 1 0 -1.471674 0.158788 0.867565 8 6 0 0.426768 0.735685 -0.000229 9 1 0 0.768423 0.158431 -0.867584 10 1 0 0.768611 0.157779 0.866619 11 6 0 1.175693 2.091208 0.000214 12 1 0 1.853521 2.143282 -0.866686 13 1 0 1.851959 2.143652 0.868316 14 6 0 -1.878778 2.091391 -0.000785 15 1 0 -2.555816 2.144210 0.866694 16 1 0 -2.555838 2.143178 -0.868304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338274 0.000000 3 H 1.090231 2.098791 0.000000 4 H 2.098783 1.090235 2.403318 0.000000 5 C 2.964063 2.588884 4.054295 3.563145 0.000000 6 H 3.737206 3.311685 4.804359 4.206569 1.096469 7 H 3.736793 3.311609 4.803908 4.206651 1.096479 8 C 2.588888 2.964071 3.563138 4.054306 1.556754 9 H 3.311216 3.736456 4.206134 4.803484 2.165648 10 H 3.312106 3.737567 4.207092 4.804815 2.165574 11 C 1.500584 2.517833 2.206497 3.494214 2.674580 12 H 2.120948 3.224814 2.508718 4.109831 3.410808 13 H 2.121050 3.224529 2.509222 4.109690 3.409993 14 C 2.517811 1.500554 3.494192 2.206479 1.548680 15 H 3.224507 2.120980 4.109583 2.509077 2.183531 16 H 3.224830 2.121007 4.109940 2.508879 2.183546 6 7 8 9 10 6 H 0.000000 7 H 1.734210 0.000000 8 C 2.165598 2.165631 0.000000 9 H 2.240350 2.833510 1.096474 0.000000 10 H 2.832704 2.240286 1.096475 1.734204 0.000000 11 C 3.391148 3.390442 1.548655 2.157445 2.157434 12 H 3.873143 4.242966 2.183506 2.262094 2.850193 13 H 4.242925 3.871204 2.183555 2.851054 2.262154 14 C 2.157429 2.157479 2.674600 3.390479 3.391152 15 H 2.850544 2.262137 3.410471 4.242830 3.872690 16 H 2.262098 2.850693 3.410356 3.871684 4.243080 11 12 13 14 15 11 C 0.000000 12 H 1.101670 0.000000 13 H 1.101676 1.735004 0.000000 14 C 3.054471 3.831779 3.830988 0.000000 15 H 3.831156 4.737812 4.407776 1.101676 0.000000 16 H 3.831625 4.409359 4.737566 1.101672 1.734998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668984 1.332246 -0.000043 2 6 0 -0.669291 1.332094 -0.000257 3 1 0 1.201404 2.283631 -0.000095 4 1 0 -1.201914 2.283369 -0.000594 5 6 0 -0.778232 -1.254497 0.000188 6 1 0 -1.120296 -1.832272 -0.866652 7 1 0 -1.119609 -1.831902 0.867558 8 6 0 0.778521 -1.254324 -0.000464 9 1 0 1.120053 -1.831150 -0.868152 10 1 0 1.120676 -1.832545 0.866051 11 6 0 1.527225 0.101322 0.000372 12 1 0 2.204827 0.153878 -0.866676 13 1 0 2.203700 0.153505 0.868328 14 6 0 -1.527246 0.101007 0.000139 15 1 0 -2.204076 0.153343 0.867810 16 1 0 -2.204532 0.153054 -0.867188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5633581 4.3989332 2.3670671 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 232.9441998792 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= 1.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\cyclohexane_631gd_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000003 0.000050 Ang= -0.01 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) = -234.632793824 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.006188554 0.000257917 0.000001369 2 6 0.006195575 0.000273127 0.000008622 3 1 -0.000268760 -0.000185202 -0.000006421 4 1 0.000268970 -0.000186950 0.000002490 5 6 -0.002777771 -0.003283007 0.000015221 6 1 0.000464742 0.000747153 0.000145178 7 1 0.000463008 0.000760391 -0.000144446 8 6 0.002772782 -0.003294316 -0.000005800 9 1 -0.000468673 0.000759542 0.000138666 10 1 -0.000458931 0.000749305 -0.000150468 11 6 0.002330773 0.002255057 0.000004535 12 1 -0.001030588 -0.000277600 0.000221909 13 1 -0.001039688 -0.000265552 -0.000216918 14 6 -0.002335126 0.002230344 -0.000012803 15 1 0.001036269 -0.000270257 -0.000219787 16 1 0.001035971 -0.000269952 0.000218653 ------------------------------------------------------------------- Cartesian Forces: Max 0.006195575 RMS 0.001726112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006146943 RMS 0.000813657 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.20D-03 DEPred=-1.18D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1544D-01 Trust test= 1.02D+00 RLast= 1.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.03820 0.03920 0.04559 0.04979 0.05189 Eigenvalues --- 0.06026 0.06351 0.06727 0.09591 0.10186 Eigenvalues --- 0.10190 0.10565 0.10678 0.11311 0.12799 Eigenvalues --- 0.13362 0.15947 0.16000 0.21340 0.21962 Eigenvalues --- 0.21993 0.33712 0.33739 0.36484 0.37169 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38692 0.42794 0.44268 0.46453 Eigenvalues --- 0.46488 0.61290 RFO step: Lambda=-1.61116263D-04 EMin= 2.15199290D-02 Quartic linear search produced a step of -0.02934. Iteration 1 RMS(Cart)= 0.00319250 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52897 -0.00615 -0.00134 -0.00888 -0.01023 2.51875 R2 2.06024 -0.00029 -0.00019 -0.00015 -0.00034 2.05990 R3 2.83569 0.00024 0.00015 0.00033 0.00048 2.83617 R4 2.06025 -0.00029 -0.00019 -0.00015 -0.00034 2.05990 R5 2.83564 0.00025 0.00015 0.00037 0.00052 2.83615 R6 2.07203 -0.00065 0.00013 -0.00206 -0.00192 2.07010 R7 2.07204 -0.00066 0.00013 -0.00206 -0.00193 2.07011 R8 2.94184 0.00180 0.00003 0.00547 0.00551 2.94734 R9 2.92658 0.00153 0.00001 0.00455 0.00456 2.93115 R10 2.07204 -0.00066 0.00013 -0.00206 -0.00193 2.07011 R11 2.07204 -0.00066 0.00013 -0.00206 -0.00193 2.07011 R12 2.92653 0.00154 0.00001 0.00458 0.00459 2.93112 R13 2.08186 -0.00082 0.00020 -0.00275 -0.00255 2.07930 R14 2.08187 -0.00082 0.00020 -0.00275 -0.00255 2.07931 R15 2.08187 -0.00082 0.00020 -0.00275 -0.00255 2.07931 R16 2.08186 -0.00082 0.00020 -0.00276 -0.00256 2.07930 A1 2.08111 -0.00049 -0.00029 -0.00027 -0.00056 2.08055 A2 2.17955 0.00069 0.00031 0.00039 0.00069 2.18024 A3 2.02252 -0.00020 -0.00001 -0.00012 -0.00013 2.02239 A4 2.08110 -0.00049 -0.00029 -0.00026 -0.00055 2.08054 A5 2.17956 0.00069 0.00031 0.00039 0.00069 2.18025 A6 2.02253 -0.00020 -0.00001 -0.00012 -0.00013 2.02240 A7 1.82427 0.00016 -0.00086 0.00837 0.00751 1.83178 A8 1.88777 0.00027 0.00029 -0.00154 -0.00125 1.88653 A9 1.88631 0.00030 0.00005 -0.00025 -0.00020 1.88611 A10 1.88781 0.00028 0.00029 -0.00146 -0.00118 1.88663 A11 1.88637 0.00030 0.00005 -0.00025 -0.00022 1.88615 A12 2.07550 -0.00116 0.00004 -0.00323 -0.00319 2.07231 A13 1.88784 0.00028 0.00029 -0.00151 -0.00122 1.88661 A14 1.88774 0.00028 0.00030 -0.00149 -0.00120 1.88654 A15 2.07550 -0.00116 0.00004 -0.00323 -0.00319 2.07232 A16 1.82426 0.00016 -0.00086 0.00838 0.00752 1.83178 A17 1.88636 0.00030 0.00005 -0.00026 -0.00022 1.88614 A18 1.88634 0.00030 0.00005 -0.00025 -0.00021 1.88613 A19 2.02813 0.00047 -0.00035 0.00284 0.00250 2.03063 A20 1.88855 -0.00007 0.00020 -0.00089 -0.00069 1.88786 A21 1.88868 -0.00008 0.00020 -0.00095 -0.00075 1.88793 A22 1.91632 -0.00041 0.00047 -0.00491 -0.00444 1.91188 A23 1.91638 -0.00040 0.00047 -0.00486 -0.00439 1.91199 A24 1.81329 0.00051 -0.00109 0.00972 0.00862 1.82191 A25 2.02813 0.00047 -0.00035 0.00284 0.00250 2.03063 A26 1.88862 -0.00008 0.00019 -0.00091 -0.00072 1.88790 A27 1.88866 -0.00008 0.00022 -0.00097 -0.00075 1.88791 A28 1.91632 -0.00040 0.00049 -0.00495 -0.00446 1.91186 A29 1.91634 -0.00040 0.00045 -0.00480 -0.00434 1.91200 A30 1.81328 0.00051 -0.00110 0.00973 0.00863 1.82191 D1 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D2 -3.14130 0.00000 -0.00002 -0.00002 -0.00004 -3.14135 D3 -3.14155 0.00000 0.00002 -0.00009 -0.00007 3.14156 D4 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D5 0.00073 0.00000 0.00000 0.00006 0.00006 0.00080 D6 2.16500 -0.00026 0.00053 -0.00513 -0.00460 2.16040 D7 -2.16372 0.00026 -0.00054 0.00525 0.00470 -2.15901 D8 -3.14094 0.00000 0.00002 0.00007 0.00008 -3.14085 D9 -0.97667 -0.00026 0.00055 -0.00513 -0.00458 -0.98125 D10 0.97780 0.00026 -0.00052 0.00525 0.00472 0.98252 D11 -0.00047 0.00000 0.00001 0.00004 0.00004 -0.00043 D12 2.16385 -0.00026 0.00055 -0.00522 -0.00467 2.15918 D13 -2.16486 0.00026 -0.00052 0.00515 0.00463 -2.16023 D14 3.14128 0.00000 -0.00001 0.00011 0.00009 3.14138 D15 -0.97758 -0.00026 0.00053 -0.00515 -0.00462 -0.98220 D16 0.97690 0.00026 -0.00054 0.00522 0.00468 0.98158 D17 0.00100 0.00000 0.00000 0.00015 0.00015 0.00114 D18 -1.96540 -0.00046 0.00071 -0.00812 -0.00740 -1.97280 D19 2.15945 -0.00023 0.00036 -0.00400 -0.00364 2.15580 D20 1.96741 0.00046 -0.00072 0.00840 0.00768 1.97509 D21 0.00101 0.00000 0.00000 0.00014 0.00014 0.00115 D22 -2.15732 0.00023 -0.00036 0.00425 0.00389 -2.15343 D23 -2.15733 0.00023 -0.00036 0.00430 0.00394 -2.15340 D24 2.15946 -0.00023 0.00035 -0.00396 -0.00361 2.15585 D25 0.00112 0.00000 0.00000 0.00015 0.00015 0.00126 D26 -2.15927 0.00024 -0.00048 0.00468 0.00419 -2.15507 D27 1.97396 0.00032 -0.00087 0.00784 0.00696 1.98093 D28 -0.00924 0.00016 -0.00008 0.00156 0.00148 -0.00776 D29 2.15893 -0.00024 0.00047 -0.00480 -0.00432 2.15461 D30 0.00897 -0.00016 0.00008 -0.00163 -0.00155 0.00742 D31 -1.97423 -0.00032 0.00088 -0.00791 -0.00704 -1.98126 D32 -0.00022 0.00000 0.00000 -0.00011 -0.00011 -0.00033 D33 -2.15017 0.00008 -0.00039 0.00305 0.00266 -2.14751 D34 2.14981 -0.00008 0.00040 -0.00323 -0.00282 2.14699 D35 -0.00135 0.00000 0.00000 -0.00013 -0.00012 -0.00147 D36 -2.15121 0.00008 -0.00039 0.00298 0.00259 -2.14862 D37 2.14874 -0.00008 0.00040 -0.00328 -0.00287 2.14586 D38 2.15783 -0.00024 0.00048 -0.00488 -0.00440 2.15342 D39 0.00797 -0.00016 0.00008 -0.00178 -0.00169 0.00628 D40 -1.97527 -0.00033 0.00088 -0.00803 -0.00715 -1.98242 D41 -2.16037 0.00024 -0.00047 0.00459 0.00411 -2.15626 D42 1.97295 0.00032 -0.00087 0.00770 0.00683 1.97978 D43 -0.01029 0.00016 -0.00008 0.00144 0.00136 -0.00892 Item Value Threshold Converged? Maximum Force 0.006147 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.011833 0.001800 NO RMS Displacement 0.003195 0.001200 NO Predicted change in Energy=-8.228557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314950 3.323065 -0.000953 2 6 0 -1.017913 3.323134 -0.001514 3 1 0 0.846906 4.274502 -0.001316 4 1 0 -1.549762 4.274634 -0.002351 5 6 0 -1.131445 0.732432 0.000079 6 1 0 -1.471811 0.157861 -0.868270 7 1 0 -1.471546 0.159089 0.869350 8 6 0 0.428222 0.732353 -0.000261 9 1 0 0.768245 0.158755 -0.869391 10 1 0 0.768543 0.157957 0.868226 11 6 0 1.173988 2.092387 0.000242 12 1 0 1.847382 2.143229 -0.868469 13 1 0 1.845698 2.143644 0.870237 14 6 0 -1.877075 2.092554 -0.000814 15 1 0 -2.549614 2.144159 0.868521 16 1 0 -2.549635 2.143169 -0.870184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332863 0.000000 3 H 1.090051 2.093479 0.000000 4 H 2.093474 1.090053 2.396668 0.000000 5 C 2.967059 2.593189 4.057110 3.566818 0.000000 6 H 3.736746 3.313042 4.803624 4.207578 1.095450 7 H 3.736273 3.312909 4.803114 4.207575 1.095455 8 C 2.593187 2.967061 3.566808 4.057114 1.559667 9 H 3.312479 3.735889 4.207032 4.802642 2.166543 10 H 3.313476 3.737140 4.208110 4.804109 2.166485 11 C 1.500839 2.513797 2.206493 3.490132 2.676659 12 H 2.119657 3.217717 2.509030 4.102881 3.408539 13 H 2.119715 3.217361 2.509531 4.102642 3.407650 14 C 2.513788 1.500828 3.490125 2.206492 1.551096 15 H 3.217380 2.119682 4.102601 2.509391 2.181368 16 H 3.217696 2.119688 4.102927 2.509188 2.181467 6 7 8 9 10 6 H 0.000000 7 H 1.737621 0.000000 8 C 2.166474 2.166558 0.000000 9 H 2.240057 2.835469 1.095453 0.000000 10 H 2.834538 2.240090 1.095453 1.737617 0.000000 11 C 3.390717 3.389962 1.551083 2.158662 2.158657 12 H 3.867652 4.239352 2.181369 2.258910 2.849790 13 H 4.239294 3.865562 2.181455 2.850789 2.259030 14 C 2.158648 2.158686 2.676666 3.389945 3.390751 15 H 2.850172 2.258923 3.408150 4.239145 3.867191 16 H 2.259017 2.850408 3.408050 3.866035 4.239510 11 12 13 14 15 11 C 0.000000 12 H 1.100319 0.000000 13 H 1.100324 1.738707 0.000000 14 C 3.051064 3.824523 3.823660 0.000000 15 H 3.823847 4.727653 4.395312 1.100324 0.000000 16 H 3.824342 4.397017 4.727369 1.100320 1.738705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666367 1.333293 -0.000043 2 6 0 -0.666496 1.333230 -0.000267 3 1 0 1.198230 2.284783 -0.000128 4 1 0 -1.198439 2.284678 -0.000556 5 6 0 -0.779773 -1.257483 0.000230 6 1 0 -1.120302 -1.831711 -0.868282 7 1 0 -1.119597 -1.831237 0.869338 8 6 0 0.779895 -1.257408 -0.000505 9 1 0 1.119754 -1.830595 -0.869970 10 1 0 1.120492 -1.832147 0.867646 11 6 0 1.525527 0.102699 0.000399 12 1 0 2.198695 0.153985 -0.868460 13 1 0 2.197452 0.153645 0.870247 14 6 0 -1.525537 0.102566 0.000116 15 1 0 -2.197861 0.153727 0.869643 16 1 0 -2.198322 0.153491 -0.869062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5514877 4.4088875 2.3672931 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 232.9748537614 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= 1.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\cyclohexane_631gd_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000032 Ang= 0.00 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) = -234.632885757 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 -0.000509082 0.000011651 -0.000001858 2 6 0.000512007 0.000017639 0.000011049 3 1 0.000056007 -0.000133183 -0.000003890 4 1 -0.000056210 -0.000134633 -0.000000760 5 6 -0.000784981 -0.001030218 0.000004601 6 1 0.000044773 0.000171602 0.000068197 7 1 0.000047901 0.000184521 -0.000062559 8 6 0.000782822 -0.001036512 -0.000005981 9 1 -0.000050920 0.000184303 0.000059514 10 1 -0.000041801 0.000172477 -0.000071074 11 6 0.000907797 0.000864866 0.000004099 12 1 -0.000048822 -0.000035546 0.000131698 13 1 -0.000057861 -0.000028847 -0.000123855 14 6 -0.000909258 0.000855237 -0.000005214 15 1 0.000052578 -0.000027321 -0.000129696 16 1 0.000055050 -0.000036034 0.000125729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036512 RMS 0.000389795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150909 RMS 0.000198001 Search for a local minimum. Step number 5 out of a maximum of 99 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 2 3 4 5 DE= -9.19D-05 DEPred=-8.23D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.4270D+00 1.0616D-01 Trust test= 1.12D+00 RLast= 3.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.03828 0.03939 0.04580 0.04956 0.04986 Eigenvalues --- 0.06038 0.06400 0.06740 0.09562 0.10148 Eigenvalues --- 0.10191 0.10473 0.10675 0.11304 0.12791 Eigenvalues --- 0.13342 0.15970 0.16000 0.21977 0.21997 Eigenvalues --- 0.22647 0.32959 0.33713 0.33840 0.37082 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37510 0.42796 0.43920 0.46452 Eigenvalues --- 0.46502 0.63438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.53107014D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13617 -0.13617 Iteration 1 RMS(Cart)= 0.00083038 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51875 -0.00011 -0.00139 0.00067 -0.00072 2.51803 R2 2.05990 -0.00009 -0.00005 -0.00020 -0.00024 2.05965 R3 2.83617 0.00010 0.00007 0.00038 0.00044 2.83662 R4 2.05990 -0.00009 -0.00005 -0.00020 -0.00025 2.05965 R5 2.83615 0.00010 0.00007 0.00039 0.00046 2.83661 R6 2.07010 -0.00016 -0.00026 -0.00035 -0.00061 2.06949 R7 2.07011 -0.00016 -0.00026 -0.00035 -0.00062 2.06949 R8 2.94734 0.00115 0.00075 0.00301 0.00376 2.95110 R9 2.93115 0.00081 0.00062 0.00213 0.00275 2.93389 R10 2.07011 -0.00016 -0.00026 -0.00035 -0.00061 2.06949 R11 2.07011 -0.00016 -0.00026 -0.00035 -0.00061 2.06949 R12 2.93112 0.00082 0.00062 0.00214 0.00276 2.93389 R13 2.07930 -0.00014 -0.00035 -0.00027 -0.00062 2.07869 R14 2.07931 -0.00013 -0.00035 -0.00027 -0.00061 2.07870 R15 2.07931 -0.00014 -0.00035 -0.00027 -0.00062 2.07869 R16 2.07930 -0.00013 -0.00035 -0.00027 -0.00061 2.07869 A1 2.08055 -0.00005 -0.00008 0.00051 0.00044 2.08099 A2 2.18024 0.00033 0.00009 0.00115 0.00124 2.18149 A3 2.02239 -0.00028 -0.00002 -0.00166 -0.00168 2.02071 A4 2.08054 -0.00005 -0.00008 0.00052 0.00044 2.08099 A5 2.18025 0.00033 0.00009 0.00115 0.00124 2.18148 A6 2.02240 -0.00028 -0.00002 -0.00166 -0.00168 2.02071 A7 1.83178 0.00004 0.00102 0.00081 0.00184 1.83362 A8 1.88653 0.00005 -0.00017 0.00007 -0.00010 1.88643 A9 1.88611 -0.00002 -0.00003 -0.00058 -0.00060 1.88550 A10 1.88663 0.00005 -0.00016 0.00009 -0.00007 1.88656 A11 1.88615 -0.00002 -0.00003 -0.00058 -0.00061 1.88555 A12 2.07231 -0.00008 -0.00043 0.00027 -0.00016 2.07215 A13 1.88661 0.00005 -0.00017 0.00008 -0.00009 1.88652 A14 1.88654 0.00005 -0.00016 0.00009 -0.00008 1.88646 A15 2.07232 -0.00008 -0.00043 0.00027 -0.00017 2.07215 A16 1.83178 0.00004 0.00102 0.00082 0.00184 1.83362 A17 1.88614 -0.00002 -0.00003 -0.00057 -0.00060 1.88554 A18 1.88613 -0.00002 -0.00003 -0.00059 -0.00062 1.88551 A19 2.03063 -0.00025 0.00034 -0.00142 -0.00108 2.02955 A20 1.88786 0.00010 -0.00009 0.00070 0.00060 1.88846 A21 1.88793 0.00010 -0.00010 0.00068 0.00057 1.88850 A22 1.91188 0.00005 -0.00060 0.00024 -0.00036 1.91152 A23 1.91199 0.00006 -0.00060 0.00027 -0.00032 1.91167 A24 1.82191 -0.00005 0.00117 -0.00037 0.00081 1.82272 A25 2.03063 -0.00025 0.00034 -0.00142 -0.00108 2.02955 A26 1.88790 0.00010 -0.00010 0.00064 0.00054 1.88844 A27 1.88791 0.00010 -0.00010 0.00072 0.00062 1.88853 A28 1.91186 0.00006 -0.00061 0.00030 -0.00031 1.91155 A29 1.91200 0.00005 -0.00059 0.00022 -0.00037 1.91163 A30 1.82191 -0.00005 0.00118 -0.00036 0.00081 1.82272 D1 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 D2 -3.14135 0.00000 -0.00001 -0.00003 -0.00004 -3.14138 D3 3.14156 0.00000 -0.00001 0.00004 0.00003 3.14159 D4 0.00019 0.00000 0.00000 0.00000 0.00000 0.00018 D5 0.00080 0.00000 0.00001 0.00008 0.00009 0.00088 D6 2.16040 -0.00002 -0.00063 -0.00006 -0.00069 2.15971 D7 -2.15901 0.00002 0.00064 0.00019 0.00083 -2.15818 D8 -3.14085 0.00000 0.00001 0.00011 0.00012 -3.14073 D9 -0.98125 -0.00002 -0.00062 -0.00003 -0.00065 -0.98190 D10 0.98252 0.00002 0.00064 0.00022 0.00087 0.98339 D11 -0.00043 0.00000 0.00001 0.00002 0.00002 -0.00041 D12 2.15918 -0.00002 -0.00064 -0.00009 -0.00073 2.15845 D13 -2.16023 0.00002 0.00063 0.00016 0.00079 -2.15944 D14 3.14138 0.00000 0.00001 -0.00002 -0.00001 3.14137 D15 -0.98220 -0.00002 -0.00063 -0.00013 -0.00076 -0.98296 D16 0.98158 0.00002 0.00064 0.00012 0.00076 0.98234 D17 0.00114 0.00000 0.00002 0.00018 0.00020 0.00134 D18 -1.97280 -0.00009 -0.00101 -0.00085 -0.00186 -1.97466 D19 2.15580 -0.00004 -0.00050 -0.00033 -0.00083 2.15498 D20 1.97509 0.00010 0.00105 0.00120 0.00225 1.97734 D21 0.00115 0.00000 0.00002 0.00017 0.00019 0.00135 D22 -2.15343 0.00005 0.00053 0.00070 0.00123 -2.15221 D23 -2.15340 0.00005 0.00054 0.00070 0.00123 -2.15216 D24 2.15585 -0.00004 -0.00049 -0.00033 -0.00082 2.15503 D25 0.00126 0.00000 0.00002 0.00019 0.00021 0.00147 D26 -2.15507 0.00001 0.00057 0.00009 0.00066 -2.15441 D27 1.98093 0.00002 0.00095 0.00004 0.00099 1.98191 D28 -0.00776 0.00001 0.00020 0.00019 0.00039 -0.00737 D29 2.15461 -0.00002 -0.00059 -0.00029 -0.00088 2.15373 D30 0.00742 -0.00001 -0.00021 -0.00034 -0.00055 0.00687 D31 -1.98126 -0.00002 -0.00096 -0.00019 -0.00115 -1.98241 D32 -0.00033 0.00000 -0.00001 -0.00011 -0.00013 -0.00045 D33 -2.14751 0.00000 0.00036 -0.00016 0.00020 -2.14731 D34 2.14699 0.00000 -0.00038 -0.00001 -0.00040 2.14659 D35 -0.00147 0.00000 -0.00002 -0.00017 -0.00019 -0.00166 D36 -2.14862 0.00000 0.00035 -0.00025 0.00010 -2.14852 D37 2.14586 -0.00001 -0.00039 -0.00009 -0.00048 2.14538 D38 2.15342 -0.00002 -0.00060 -0.00036 -0.00096 2.15246 D39 0.00628 -0.00002 -0.00023 -0.00044 -0.00067 0.00561 D40 -1.98242 -0.00002 -0.00097 -0.00028 -0.00126 -1.98368 D41 -2.15626 0.00001 0.00056 0.00002 0.00058 -2.15568 D42 1.97978 0.00001 0.00093 -0.00006 0.00087 1.98065 D43 -0.00892 0.00001 0.00019 0.00010 0.00028 -0.00864 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.002781 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-6.579817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314761 3.322749 -0.000938 2 6 0 -1.017721 3.322819 -0.001523 3 1 0 0.847070 4.273842 -0.001339 4 1 0 -1.549927 4.273969 -0.002412 5 6 0 -1.132441 0.731588 0.000130 6 1 0 -1.472668 0.157993 -0.868512 7 1 0 -1.472301 0.159360 0.869817 8 6 0 0.429214 0.731507 -0.000327 9 1 0 0.768977 0.159060 -0.869909 10 1 0 0.769419 0.158056 0.868420 11 6 0 1.175459 2.092946 0.000290 12 1 0 1.848384 2.143670 -0.868378 13 1 0 1.846552 2.144067 0.870359 14 6 0 -1.878547 2.093107 -0.000823 15 1 0 -2.550562 2.144657 0.868506 16 1 0 -2.550541 2.143535 -0.870231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332482 0.000000 3 H 1.089922 2.093296 0.000000 4 H 2.093295 1.089922 2.396997 0.000000 5 C 2.967914 2.593770 4.057835 3.566899 0.000000 6 H 3.736746 3.312819 4.803476 4.206822 1.095128 7 H 3.736153 3.312605 4.802849 4.206759 1.095128 8 C 2.593768 2.967915 3.566895 4.057837 1.561655 9 H 3.312151 3.735739 4.206179 4.802326 2.167981 10 H 3.313272 3.737163 4.207398 4.804003 2.167934 11 C 1.501072 2.514484 2.205482 3.490644 2.679496 12 H 2.120065 3.218134 2.508390 4.103241 3.410806 13 H 2.120102 3.217716 2.508937 4.102960 3.409809 14 C 2.514482 1.501070 3.490643 2.205482 1.552550 15 H 3.217749 2.120051 4.102921 2.508733 2.182180 16 H 3.218101 2.120118 4.103284 2.508603 2.182231 6 7 8 9 10 6 H 0.000000 7 H 1.738331 0.000000 8 C 2.167907 2.168009 0.000000 9 H 2.241645 2.837247 1.095129 0.000000 10 H 2.836175 2.241721 1.095128 1.738329 0.000000 11 C 3.392851 3.391971 1.552545 2.159256 2.159239 12 H 3.869405 4.240962 2.182145 2.259158 2.850139 13 H 4.240918 3.867021 2.182261 2.851307 2.259305 14 C 2.159233 2.159266 2.679500 3.391936 3.392894 15 H 2.850600 2.259215 3.410415 4.240756 3.868960 16 H 2.259245 2.850846 3.410205 3.867472 4.241128 11 12 13 14 15 11 C 0.000000 12 H 1.099993 0.000000 13 H 1.099999 1.738738 0.000000 14 C 3.054007 3.826907 3.825954 0.000000 15 H 3.826187 4.729428 4.397115 1.099998 0.000000 16 H 3.826675 4.398925 4.729068 1.099995 1.738738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666220 1.333087 -0.000039 2 6 0 -0.666262 1.333068 -0.000283 3 1 0 1.198465 2.284216 -0.000167 4 1 0 -1.198532 2.284182 -0.000628 5 6 0 -0.780807 -1.258172 0.000285 6 1 0 -1.121218 -1.831416 -0.868517 7 1 0 -1.120407 -1.830796 0.869813 8 6 0 0.780848 -1.258147 -0.000571 9 1 0 1.120426 -1.830197 -0.870486 10 1 0 1.121313 -1.831948 0.867842 11 6 0 1.527001 0.103341 0.000441 12 1 0 2.199700 0.154484 -0.868378 13 1 0 2.198313 0.154134 0.870360 14 6 0 -1.527005 0.103298 0.000107 15 1 0 -2.198801 0.154429 0.869631 16 1 0 -2.199225 0.154055 -0.869107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5503275 4.4025104 2.3651976 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 232.8956453067 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= 1.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\cyclohexane_631gd_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000016 Ang= 0.00 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) = -234.632893143 A.U. after 7 cycles NFock= 7 Conv=0.52D-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 0.000166891 -0.000102642 -0.000006076 2 6 -0.000166263 -0.000101765 0.000004429 3 1 -0.000008262 0.000035757 -0.000002121 4 1 0.000008039 0.000035662 0.000000402 5 6 -0.000141871 -0.000163490 0.000007192 6 1 0.000018325 -0.000015058 0.000000141 7 1 0.000022448 -0.000003224 0.000010003 8 6 0.000140873 -0.000165976 -0.000005877 9 1 -0.000024232 -0.000001316 -0.000011403 10 1 -0.000016491 -0.000016463 -0.000001472 11 6 -0.000016648 0.000240779 0.000005466 12 1 0.000053321 0.000003277 0.000005036 13 1 0.000043644 0.000006386 0.000003594 14 6 0.000016940 0.000237966 -0.000006061 15 1 -0.000050560 0.000003980 -0.000002340 16 1 -0.000046154 0.000006127 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240779 RMS 0.000079152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205726 RMS 0.000044383 Search for a local minimum. Step number 6 out of a maximum of 99 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 2 3 4 5 6 DE= -7.39D-06 DEPred=-6.58D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-03 DXNew= 1.4270D+00 2.7250D-02 Trust test= 1.12D+00 RLast= 9.08D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02148 0.02152 0.02153 0.02155 0.02156 Eigenvalues --- 0.03831 0.03941 0.04584 0.04992 0.05014 Eigenvalues --- 0.06041 0.06405 0.06744 0.09555 0.10142 Eigenvalues --- 0.10211 0.10522 0.10664 0.11295 0.12784 Eigenvalues --- 0.13338 0.16000 0.16284 0.21979 0.21998 Eigenvalues --- 0.22091 0.29032 0.33713 0.33933 0.36831 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37258 0.42804 0.43730 0.46452 Eigenvalues --- 0.46647 0.64883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.12923806D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17173 -0.18998 0.01826 Iteration 1 RMS(Cart)= 0.00025899 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51803 0.00015 0.00006 0.00009 0.00016 2.51818 R2 2.05965 0.00003 -0.00004 0.00012 0.00009 2.05974 R3 2.83662 -0.00006 0.00007 -0.00018 -0.00011 2.83650 R4 2.05965 0.00003 -0.00004 0.00012 0.00009 2.05974 R5 2.83661 -0.00006 0.00007 -0.00018 -0.00011 2.83650 R6 2.06949 0.00000 -0.00007 0.00004 -0.00003 2.06946 R7 2.06949 0.00000 -0.00007 0.00004 -0.00003 2.06946 R8 2.95110 0.00019 0.00054 0.00018 0.00073 2.95183 R9 2.93389 0.00020 0.00039 0.00031 0.00070 2.93459 R10 2.06949 0.00000 -0.00007 0.00004 -0.00003 2.06946 R11 2.06949 0.00000 -0.00007 0.00004 -0.00003 2.06946 R12 2.93389 0.00021 0.00039 0.00031 0.00070 2.93459 R13 2.07869 0.00003 -0.00006 0.00010 0.00004 2.07873 R14 2.07870 0.00003 -0.00006 0.00010 0.00004 2.07874 R15 2.07869 0.00003 -0.00006 0.00010 0.00004 2.07874 R16 2.07869 0.00003 -0.00006 0.00010 0.00004 2.07873 A1 2.08099 -0.00005 0.00009 -0.00032 -0.00023 2.08075 A2 2.18149 0.00005 0.00020 0.00001 0.00021 2.18170 A3 2.02071 0.00000 -0.00029 0.00031 0.00002 2.02073 A4 2.08099 -0.00005 0.00009 -0.00032 -0.00023 2.08075 A5 2.18148 0.00005 0.00020 0.00001 0.00021 2.18170 A6 2.02071 0.00000 -0.00029 0.00031 0.00002 2.02074 A7 1.83362 0.00000 0.00018 0.00005 0.00022 1.83384 A8 1.88643 -0.00001 0.00001 -0.00022 -0.00021 1.88622 A9 1.88550 0.00002 -0.00010 0.00024 0.00014 1.88564 A10 1.88656 -0.00001 0.00001 -0.00020 -0.00020 1.88637 A11 1.88555 0.00002 -0.00010 0.00026 0.00016 1.88570 A12 2.07215 -0.00002 0.00003 -0.00011 -0.00008 2.07207 A13 1.88652 -0.00001 0.00001 -0.00020 -0.00019 1.88633 A14 1.88646 -0.00001 0.00001 -0.00022 -0.00021 1.88625 A15 2.07215 -0.00002 0.00003 -0.00011 -0.00008 2.07207 A16 1.83362 0.00000 0.00018 0.00005 0.00023 1.83384 A17 1.88554 0.00002 -0.00010 0.00025 0.00015 1.88569 A18 1.88551 0.00002 -0.00010 0.00025 0.00015 1.88566 A19 2.02955 -0.00003 -0.00023 0.00010 -0.00013 2.02941 A20 1.88846 0.00001 0.00012 0.00001 0.00012 1.88858 A21 1.88850 0.00001 0.00011 0.00002 0.00013 1.88863 A22 1.91152 0.00002 0.00002 0.00002 0.00004 1.91156 A23 1.91167 0.00002 0.00002 0.00003 0.00005 1.91172 A24 1.82272 -0.00003 -0.00002 -0.00021 -0.00023 1.82249 A25 2.02955 -0.00003 -0.00023 0.00010 -0.00013 2.02941 A26 1.88844 0.00001 0.00011 0.00001 0.00012 1.88856 A27 1.88853 0.00001 0.00012 0.00001 0.00013 1.88866 A28 1.91155 0.00002 0.00003 0.00002 0.00005 1.91160 A29 1.91163 0.00002 0.00002 0.00004 0.00005 1.91168 A30 1.82272 -0.00003 -0.00002 -0.00021 -0.00023 1.82249 D1 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D2 -3.14138 0.00000 -0.00001 0.00003 0.00003 -3.14136 D3 3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14158 D4 0.00018 0.00000 0.00000 0.00001 0.00001 0.00020 D5 0.00088 0.00000 0.00001 0.00009 0.00011 0.00099 D6 2.15971 0.00001 -0.00003 0.00020 0.00017 2.15988 D7 -2.15818 -0.00001 0.00006 -0.00003 0.00003 -2.15815 D8 -3.14073 0.00000 0.00002 0.00007 0.00009 -3.14064 D9 -0.98190 0.00001 -0.00003 0.00018 0.00015 -0.98175 D10 0.98339 -0.00001 0.00006 -0.00005 0.00001 0.98340 D11 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D12 2.15845 0.00001 -0.00004 0.00010 0.00006 2.15852 D13 -2.15944 -0.00001 0.00005 -0.00013 -0.00008 -2.15951 D14 3.14137 0.00000 0.00000 0.00002 0.00002 3.14139 D15 -0.98296 0.00001 -0.00005 0.00013 0.00008 -0.98288 D16 0.98234 -0.00001 0.00004 -0.00010 -0.00006 0.98228 D17 0.00134 0.00000 0.00003 0.00019 0.00023 0.00157 D18 -1.97466 0.00001 -0.00018 0.00035 0.00016 -1.97449 D19 2.15498 0.00001 -0.00008 0.00028 0.00020 2.15518 D20 1.97734 -0.00001 0.00025 0.00004 0.00028 1.97763 D21 0.00135 0.00000 0.00003 0.00019 0.00022 0.00157 D22 -2.15221 0.00000 0.00014 0.00012 0.00026 -2.15194 D23 -2.15216 0.00000 0.00014 0.00013 0.00027 -2.15189 D24 2.15503 0.00001 -0.00008 0.00029 0.00021 2.15524 D25 0.00147 0.00000 0.00003 0.00022 0.00025 0.00173 D26 -2.15441 0.00001 0.00004 0.00005 0.00009 -2.15433 D27 1.98191 0.00000 0.00004 -0.00006 -0.00001 1.98190 D28 -0.00737 0.00002 0.00004 0.00016 0.00020 -0.00717 D29 2.15373 -0.00001 -0.00007 -0.00025 -0.00032 2.15341 D30 0.00687 -0.00002 -0.00007 -0.00035 -0.00042 0.00645 D31 -1.98241 0.00000 -0.00007 -0.00014 -0.00020 -1.98262 D32 -0.00045 0.00000 -0.00002 -0.00011 -0.00013 -0.00059 D33 -2.14731 -0.00001 -0.00001 -0.00022 -0.00023 -2.14754 D34 2.14659 0.00000 -0.00002 0.00000 -0.00002 2.14657 D35 -0.00166 0.00000 -0.00003 -0.00020 -0.00023 -0.00189 D36 -2.14852 -0.00001 -0.00003 -0.00030 -0.00033 -2.14885 D37 2.14538 0.00000 -0.00003 -0.00008 -0.00011 2.14527 D38 2.15246 -0.00001 -0.00008 -0.00034 -0.00042 2.15204 D39 0.00561 -0.00002 -0.00008 -0.00044 -0.00052 0.00508 D40 -1.98368 -0.00001 -0.00009 -0.00022 -0.00030 -1.98399 D41 -2.15568 0.00001 0.00002 -0.00004 -0.00002 -2.15570 D42 1.98065 0.00000 0.00002 -0.00014 -0.00012 1.98053 D43 -0.00864 0.00001 0.00002 0.00008 0.00010 -0.00854 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-3.048546D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5011 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5011 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5617 -DE/DX = 0.0002 ! ! R9 R(5,14) 1.5526 -DE/DX = 0.0002 ! ! R10 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0951 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5525 -DE/DX = 0.0002 ! ! R13 R(11,12) 1.1 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.2319 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.9899 -DE/DX = 0.0 ! ! A3 A(3,1,11) 115.7782 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.2317 -DE/DX = 0.0 ! ! A5 A(1,2,14) 124.9899 -DE/DX = 0.0 ! ! A6 A(4,2,14) 115.7784 -DE/DX = 0.0 ! ! A7 A(6,5,7) 105.0588 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.0842 -DE/DX = 0.0 ! ! A9 A(6,5,14) 108.0313 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.092 -DE/DX = 0.0 ! ! A11 A(7,5,14) 108.0338 -DE/DX = 0.0 ! ! A12 A(8,5,14) 118.7255 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.0898 -DE/DX = 0.0 ! ! A14 A(5,8,10) 108.0862 -DE/DX = 0.0 ! ! A15 A(5,8,11) 118.7255 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.0586 -DE/DX = 0.0 ! ! A17 A(9,8,11) 108.0333 -DE/DX = 0.0 ! ! A18 A(10,8,11) 108.032 -DE/DX = 0.0 ! ! A19 A(1,11,8) 116.2846 -DE/DX = 0.0 ! ! A20 A(1,11,12) 108.2007 -DE/DX = 0.0 ! ! A21 A(1,11,13) 108.2032 -DE/DX = 0.0 ! ! A22 A(8,11,12) 109.5219 -DE/DX = 0.0 ! ! A23 A(8,11,13) 109.5306 -DE/DX = 0.0 ! ! A24 A(12,11,13) 104.4342 -DE/DX = 0.0 ! ! A25 A(2,14,5) 116.2846 -DE/DX = 0.0 ! ! A26 A(2,14,15) 108.1995 -DE/DX = 0.0 ! ! A27 A(2,14,16) 108.2048 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.524 -DE/DX = 0.0 ! ! A29 A(5,14,16) 109.5282 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.4342 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0013 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -179.9881 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 179.9999 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.0106 -DE/DX = 0.0 ! ! D5 D(2,1,11,8) 0.0507 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 123.7424 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -123.6546 -DE/DX = 0.0 ! ! D8 D(3,1,11,8) -179.9507 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -56.2589 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 56.3441 -DE/DX = 0.0 ! ! D11 D(1,2,14,5) -0.0233 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 123.6702 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -123.7267 -DE/DX = 0.0 ! ! D14 D(4,2,14,5) 179.987 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -56.3195 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 56.2837 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 0.0768 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -113.1395 -DE/DX = 0.0 ! ! D19 D(6,5,8,11) 123.4711 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) 113.2933 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0771 -DE/DX = 0.0 ! ! D22 D(7,5,8,11) -123.3124 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) -123.3098 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) 123.4739 -DE/DX = 0.0 ! ! D25 D(14,5,8,11) 0.0845 -DE/DX = 0.0 ! ! D26 D(6,5,14,2) -123.4388 -DE/DX = 0.0 ! ! D27 D(6,5,14,15) 113.5553 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) -0.4223 -DE/DX = 0.0 ! ! D29 D(7,5,14,2) 123.3996 -DE/DX = 0.0 ! ! D30 D(7,5,14,15) 0.3937 -DE/DX = 0.0 ! ! D31 D(7,5,14,16) -113.5839 -DE/DX = 0.0 ! ! D32 D(8,5,14,2) -0.026 -DE/DX = 0.0 ! ! D33 D(8,5,14,15) -123.0319 -DE/DX = 0.0 ! ! D34 D(8,5,14,16) 122.9905 -DE/DX = 0.0 ! ! D35 D(5,8,11,1) -0.0951 -DE/DX = 0.0 ! ! D36 D(5,8,11,12) -123.101 -DE/DX = 0.0 ! ! D37 D(5,8,11,13) 122.9211 -DE/DX = 0.0 ! ! D38 D(9,8,11,1) 123.3271 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) 0.3213 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -113.6566 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) -123.5113 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) 113.4828 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -0.4951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314761 3.322749 -0.000938 2 6 0 -1.017721 3.322819 -0.001523 3 1 0 0.847070 4.273842 -0.001339 4 1 0 -1.549927 4.273969 -0.002412 5 6 0 -1.132441 0.731588 0.000130 6 1 0 -1.472668 0.157993 -0.868512 7 1 0 -1.472301 0.159360 0.869817 8 6 0 0.429214 0.731507 -0.000327 9 1 0 0.768977 0.159060 -0.869909 10 1 0 0.769419 0.158056 0.868420 11 6 0 1.175459 2.092946 0.000290 12 1 0 1.848384 2.143670 -0.868378 13 1 0 1.846552 2.144067 0.870359 14 6 0 -1.878547 2.093107 -0.000823 15 1 0 -2.550562 2.144657 0.868506 16 1 0 -2.550541 2.143535 -0.870231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332482 0.000000 3 H 1.089922 2.093296 0.000000 4 H 2.093295 1.089922 2.396997 0.000000 5 C 2.967914 2.593770 4.057835 3.566899 0.000000 6 H 3.736746 3.312819 4.803476 4.206822 1.095128 7 H 3.736153 3.312605 4.802849 4.206759 1.095128 8 C 2.593768 2.967915 3.566895 4.057837 1.561655 9 H 3.312151 3.735739 4.206179 4.802326 2.167981 10 H 3.313272 3.737163 4.207398 4.804003 2.167934 11 C 1.501072 2.514484 2.205482 3.490644 2.679496 12 H 2.120065 3.218134 2.508390 4.103241 3.410806 13 H 2.120102 3.217716 2.508937 4.102960 3.409809 14 C 2.514482 1.501070 3.490643 2.205482 1.552550 15 H 3.217749 2.120051 4.102921 2.508733 2.182180 16 H 3.218101 2.120118 4.103284 2.508603 2.182231 6 7 8 9 10 6 H 0.000000 7 H 1.738331 0.000000 8 C 2.167907 2.168009 0.000000 9 H 2.241645 2.837247 1.095129 0.000000 10 H 2.836175 2.241721 1.095128 1.738329 0.000000 11 C 3.392851 3.391971 1.552545 2.159256 2.159239 12 H 3.869405 4.240962 2.182145 2.259158 2.850139 13 H 4.240918 3.867021 2.182261 2.851307 2.259305 14 C 2.159233 2.159266 2.679500 3.391936 3.392894 15 H 2.850600 2.259215 3.410415 4.240756 3.868960 16 H 2.259245 2.850846 3.410205 3.867472 4.241128 11 12 13 14 15 11 C 0.000000 12 H 1.099993 0.000000 13 H 1.099999 1.738738 0.000000 14 C 3.054007 3.826907 3.825954 0.000000 15 H 3.826187 4.729428 4.397115 1.099998 0.000000 16 H 3.826675 4.398925 4.729068 1.099995 1.738738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666220 1.333087 -0.000039 2 6 0 -0.666262 1.333068 -0.000283 3 1 0 1.198465 2.284216 -0.000167 4 1 0 -1.198532 2.284182 -0.000628 5 6 0 -0.780807 -1.258172 0.000285 6 1 0 -1.121218 -1.831416 -0.868517 7 1 0 -1.120407 -1.830796 0.869813 8 6 0 0.780848 -1.258147 -0.000571 9 1 0 1.120426 -1.830197 -0.870486 10 1 0 1.121313 -1.831948 0.867842 11 6 0 1.527001 0.103341 0.000441 12 1 0 2.199700 0.154484 -0.868378 13 1 0 2.198313 0.154134 0.870360 14 6 0 -1.527005 0.103298 0.000107 15 1 0 -2.198801 0.154429 0.869631 16 1 0 -2.199225 0.154055 -0.869107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5503275 4.4025104 2.3651976 ********************************************************************** 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 -- -10.17976 -10.17976 -10.17812 -10.17795 -10.17209 Alpha occ. eigenvalues -- -10.17120 -0.81343 -0.73533 -0.73215 -0.61627 Alpha occ. eigenvalues -- -0.59474 -0.47864 -0.47823 -0.46447 -0.41771 Alpha occ. eigenvalues -- -0.40440 -0.37580 -0.37304 -0.36584 -0.31490 Alpha occ. eigenvalues -- -0.30668 -0.30123 -0.22941 Alpha virt. eigenvalues -- 0.04335 0.08125 0.10283 0.12700 0.13514 Alpha virt. eigenvalues -- 0.16056 0.16370 0.16512 0.20940 0.21512 Alpha virt. eigenvalues -- 0.21905 0.24234 0.25644 0.27348 0.28504 Alpha virt. eigenvalues -- 0.41521 0.50242 0.50323 0.50607 0.53367 Alpha virt. eigenvalues -- 0.59268 0.62087 0.62624 0.65895 0.66205 Alpha virt. eigenvalues -- 0.66340 0.68456 0.69149 0.69315 0.75357 Alpha virt. eigenvalues -- 0.75832 0.78518 0.80856 0.84479 0.87083 Alpha virt. eigenvalues -- 0.88776 0.88786 0.88792 0.91822 0.92568 Alpha virt. eigenvalues -- 0.92988 0.93648 0.96998 0.97611 1.11442 Alpha virt. eigenvalues -- 1.13075 1.13321 1.25173 1.27604 1.43136 Alpha virt. eigenvalues -- 1.50890 1.51225 1.56515 1.69435 1.70124 Alpha virt. eigenvalues -- 1.75799 1.83311 1.83988 1.88439 1.92484 Alpha virt. eigenvalues -- 1.94602 2.02750 2.04349 2.09483 2.11873 Alpha virt. eigenvalues -- 2.14704 2.14724 2.20443 2.25561 2.31495 Alpha virt. eigenvalues -- 2.31705 2.35385 2.52601 2.52878 2.53757 Alpha virt. eigenvalues -- 2.56112 2.61569 2.61672 2.65958 2.94053 Alpha virt. eigenvalues -- 3.07829 4.06968 4.20384 4.23021 4.40804 Alpha virt. eigenvalues -- 4.44216 4.69710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827519 0.722973 0.361543 -0.040578 -0.012305 0.000616 2 C 0.722973 4.827516 -0.040578 0.361543 -0.035620 0.001422 3 H 0.361543 -0.040578 0.623975 -0.010978 -0.000043 0.000006 4 H -0.040578 0.361543 -0.010978 0.623975 0.004687 -0.000133 5 C -0.012305 -0.035620 -0.000043 0.004687 4.996750 0.379564 6 H 0.000616 0.001422 0.000006 -0.000133 0.379564 0.602414 7 H 0.000617 0.001419 0.000006 -0.000133 0.379572 -0.040440 8 C -0.035620 -0.012305 0.004687 -0.000043 0.371365 -0.035776 9 H 0.001412 0.000618 -0.000133 0.000006 -0.035786 -0.012674 10 H 0.001429 0.000616 -0.000133 0.000006 -0.035782 0.004714 11 C 0.381576 -0.032852 -0.057918 0.006938 -0.032931 0.002358 12 H -0.035881 -0.000687 -0.000921 -0.000170 0.002176 -0.000035 13 H -0.035868 -0.000704 -0.000904 -0.000170 0.002161 -0.000115 14 C -0.032852 0.381577 0.006938 -0.057918 0.356639 -0.033910 15 H -0.000702 -0.035883 -0.000170 -0.000910 -0.034508 0.004118 16 H -0.000689 -0.035866 -0.000170 -0.000914 -0.034511 -0.010938 7 8 9 10 11 12 1 C 0.000617 -0.035620 0.001412 0.001429 0.381576 -0.035881 2 C 0.001419 -0.012305 0.000618 0.000616 -0.032852 -0.000687 3 H 0.000006 0.004687 -0.000133 -0.000133 -0.057918 -0.000921 4 H -0.000133 -0.000043 0.000006 0.000006 0.006938 -0.000170 5 C 0.379572 0.371365 -0.035786 -0.035782 -0.032931 0.002176 6 H -0.040440 -0.035776 -0.012674 0.004714 0.002358 -0.000035 7 H 0.602421 -0.035792 0.004722 -0.012673 0.002349 -0.000115 8 C -0.035792 4.996749 0.379590 0.379547 0.356640 -0.034505 9 H 0.004722 0.379590 0.602401 -0.040440 -0.033915 -0.010940 10 H -0.012673 0.379547 -0.040440 0.602434 -0.033900 0.004114 11 C 0.002349 0.356640 -0.033915 -0.033900 5.036412 0.369359 12 H -0.000115 -0.034505 -0.010940 0.004114 0.369359 0.606980 13 H -0.000033 -0.034514 0.004126 -0.010935 0.369349 -0.043900 14 C -0.033905 -0.032931 0.002349 0.002358 -0.029300 0.000644 15 H -0.010936 0.002171 -0.000115 -0.000034 0.000645 -0.000025 16 H 0.004121 0.002166 -0.000034 -0.000115 0.000645 0.000074 13 14 15 16 1 C -0.035868 -0.032852 -0.000702 -0.000689 2 C -0.000704 0.381577 -0.035883 -0.035866 3 H -0.000904 0.006938 -0.000170 -0.000170 4 H -0.000170 -0.057918 -0.000910 -0.000914 5 C 0.002161 0.356639 -0.034508 -0.034511 6 H -0.000115 -0.033910 0.004118 -0.010938 7 H -0.000033 -0.033905 -0.010936 0.004121 8 C -0.034514 -0.032931 0.002171 0.002166 9 H 0.004126 0.002349 -0.000115 -0.000034 10 H -0.010935 0.002358 -0.000034 -0.000115 11 C 0.369349 -0.029300 0.000645 0.000645 12 H -0.043900 0.000644 -0.000025 0.000074 13 H 0.606969 0.000646 0.000074 -0.000025 14 C 0.000646 5.036413 0.369362 0.369347 15 H 0.000074 0.369362 0.606966 -0.043900 16 H -0.000025 0.369347 -0.043900 0.606983 Mulliken charges: 1 1 C -0.103191 2 C -0.103189 3 H 0.114793 4 H 0.114793 5 C -0.271429 6 H 0.138807 7 H 0.138800 8 C -0.271429 9 H 0.138812 10 H 0.138794 11 C -0.305455 12 H 0.143831 13 H 0.143843 14 C -0.305456 15 H 0.143848 16 H 0.143826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011603 2 C 0.011604 5 C 0.006178 8 C 0.006178 11 C -0.017781 14 C -0.017782 Electronic spatial extent (au): = 577.7524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3498 Z= 0.0002 Tot= 0.3498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5337 YY= -37.6873 ZZ= -38.5930 XY= 0.0000 XZ= 0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0710 YY= -0.0827 ZZ= -0.9883 XY= 0.0000 XZ= 0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 2.3232 ZZZ= 0.0019 XYY= 0.0000 XXY= 1.6830 XXZ= -0.0011 XZZ= 0.0000 YZZ= -3.3091 YYZ= -0.0011 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.8060 YYYY= -348.1594 ZZZZ= -66.4891 XXXY= -0.0001 XXXZ= -0.0017 YYYX= 0.0000 YYYZ= -0.0071 ZZZX= -0.0007 ZZZY= 0.0032 XXYY= -118.4553 XXZZ= -68.9107 YYZZ= -71.6439 XXYZ= -0.0008 YYXZ= 0.0050 ZZXY= 0.0001 N-N= 2.328956453067D+02 E-N=-1.008059919856D+03 KE= 2.322449867030D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H10|LKB10|24-Oct -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,0.3147611744,3.3227488036,-0.0009376292|C,-1.0177208216,3.322818 7246,-0.0015226468|H,0.8470698003,4.2738418221,-0.0013389963|H,-1.5499 266934,4.2739688704,-0.0024121362|C,-1.1324406884,0.7315876184,0.00013 02554|H,-1.4726679722,0.1579930974,-0.8685124659|H,-1.4723011118,0.159 35967,0.8698174652|C,0.4292144674,0.7315073565,-0.000326604|H,0.768976 5697,0.1590603576,-0.8699085702|H,0.769419095,0.1580563781,0.868419983 6|C,1.1754593441,2.0929457516,0.0002904663|H,1.848383728,2.1436698162, -0.8683776843|H,1.8465523907,2.144066966,0.8703592059|C,-1.8785469865, 2.0931073549,-0.0008234822|H,-2.5505618037,2.1446568087,0.8685060351|H ,-2.5505408918,2.143535054,-0.8702311964||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-234.6328931|RMSD=5.194e-009|RMSF=7.915e-005|Dipole=-0.00000 76,-0.1376037,0.0001395|Quadrupole=0.7962321,-0.0614634,-0.7347688,-0. 0000425,0.0006462,-0.0005191|PG=C01 [X(C6H10)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:04:29 2013.